StartDate: 2026-10-30 01:48:18+00:00 Worker: hzdr11 Memory: 64g CpuId: 32x AMD EPYC (1st Gen) (Naples ZP-B2) [Zen], 14nm GpuId: 1x NVIDIA A40 SpackCache: ready CommitSHA: e41e4ec092aedce02a1dc6ba9fa5fcb2bb80611f CommitTime: 2026-10-30 03:57:24 +0800 CommitAuthor: Zilong HE CommitSubject: Add global keyword to print iteration levels (#6412) time="2026-10-30T02:48:21+01:00" level=warning msg="missing \"IMAGE_TAG\" build argument. Try adding \"--build-arg IMAGE_TAG=\" to the command line" time="2026-10-30T02:48:21+01:00" level=warning msg="missing \"SPACK_CACHE\" build argument. Try adding \"--build-arg SPACK_CACHE=\" to the command line" [1/3] STEP 1/14: FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 AS build_deps [1/3] STEP 2/14: ENV "PYTHON_CPU_COUNT"="32" --> Using cache f9aa7c0fd70187cb3abf2d17902c7e508e63da8e9a49beab55b00ebead71b35a --> f9aa7c0fd701 [1/3] STEP 3/14: RUN apt-get update -qq && apt-get install -qq --no-install-recommends bzip2 ca-certificates cmake g++ g++-13 gcc gcc-13 gfortran gfortran-13 git gnupg libssh-dev libssl-dev libtool libtool-bin lsb-release make patch pkgconf python3 python3-dev python3-pip python3-venv unzip wget xxd xz-utils zlib1g zlib1g-dev zstd && rm -rf /var/lib/apt/lists/* --> Using cache 79692caed2cf6c75f358eba498d9ca9642100041353e6ff8b2e0d1872acb9e3c --> 79692caed2cf [1/3] STEP 4/14: ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 --> Using cache 8ab41b86f8f6f35508f03b1ad6d351ee970ed94cca3c08b8f459621652a08af8 --> 8ab41b86f8f6 [1/3] STEP 5/14: ENV CUDA_CACHE_DISABLE 1 --> Using cache 0cef601c2971dd19f66f6b72e59698b96edac5fa54e349f35d96fefd54951348 --> 0cef601c2971 [1/3] STEP 6/14: ARG IMAGE_TAG --> Using cache 2466536ceeb8889d59ce2a814e13a42bbb3ca0923d8ce87422622053e4d97833 --> 2466536ceeb8 [1/3] STEP 7/14: ENV IMAGE_TAG=${IMAGE_TAG:-spack_psmp-A40} --> 74b0a92e2a6a [1/3] STEP 8/14: ARG SPACK_CACHE --> 78029c4983e1 [1/3] STEP 9/14: ENV SPACK_CACHE="${SPACK_CACHE:-s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000}" --> 75600f45c02f [1/3] STEP 10/14: WORKDIR /opt/cp2k --> 772213741df5 [1/3] STEP 11/14: COPY ./tools/spack ./tools/spack --> 8bb078434dca [1/3] STEP 12/14: COPY ./tools/docker ./tools/docker --> f9d097a0cf64 [1/3] STEP 13/14: COPY ./make_cp2k.sh . --> f0080245edf3 [1/3] STEP 14/14: RUN ./make_cp2k.sh -bd_only -cv psmp -gpu A40 -gv 13 -mpi mpich -ue make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion PRETTY_NAME="Ubuntu 24.04.2 LTS" NAME="Ubuntu" VERSION_ID="24.04" VERSION="24.04.2 LTS (Noble Numbat)" VERSION_CODENAME=noble ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=noble LOGO=ubuntu-logo INFO: Using bash version 5.2.21(1)-release INFO: Found Python 3.12.3 INFO: DLA-Future does not work with MPICH yet and is disabled BUILD_DEPS = always BUILD_DEPS_ONLY = yes BUILD_PATH = /opt/cp2k BUILD_SHARED_LIBS = ON CHECK_CONVENTIONS = no CMAKE_PRESET = native-gnu-x86_64 CP2K_BUILD_TYPE = Release CP2K_REVISION = unknown CP2K_VERSION = psmp CRAY = no DEPS_BUILD_TYPE = Release GCC_VERSION = 13 GPU = A40 (CUDA SM code: 86) INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PACKAGES = 2 (packages are built by spack concurrently) NUM_PROCS = 32 (processes) Physical cores = 128 (host view) REBUILD_CP2K = no RUN_BENCHMARK = no RUN_TEST = no TEST_ASE = no TEST_COVERAGE = no TEST_GROMACS = no USE_CACHE = folder USE_EXTERNALS = yes USE_OPENCL = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 LD_LIBRARY_PATH = /usr/local/cuda/lib64 PATH = /usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin CMAKE_FEATURE_FLAGS = -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_MPI=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_DLAF=OFF NVIDIA driver installation found: Fri Oct 30 01:48:27 2026 +-----------------------------------------------------------------------------------------+ | NVIDIA-SMI 550.163.01 Driver Version: 550.163.01 CUDA Version: 12.9 | |-----------------------------------------+------------------------+----------------------+ | GPU Name Persistence-M | Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap | Memory-Usage | GPU-Util Compute M. | | | | MIG M. | |=========================================+========================+======================| | 0 NVIDIA A40 Off | 00000000:00:10.0 Off | 0 | | 0% 42C P0 80W / 300W | 1MiB / 46068MiB | 4% Default | | | | N/A | +-----------------------------------------+------------------------+----------------------+ +-----------------------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=========================================================================================| | No running processes found | +-----------------------------------------------------------------------------------------+ CMAKE_CUDA_FLAGS = -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_HOST_COMPILER=/usr/bin/g++ -DCP2K_WITH_GPU=A40 -DCMAKE_CUDA_ARCHITECTURES=86 -DCP2K_USE_SPLA_GEMM_OFFLOADING=ON CUDA_VERSION = 12.9 (nvcc compiler) total used free shared buff/cache available Mem: 377Gi 32Gi 32Gi 93Mi 316Gi 345Gi Swap: 1.7Gi 40Mi 1.6Gi real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 1546780 max locked memory (kbytes, -l) 8192 max memory size (kbytes, -m) unlimited open files (-n) 524288 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 1546780 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited INFO: Creating local Spack build directory /opt/cp2k/spack Installing Spack 1.2.2 Installing virtual environment for Python packages SPACK_CACHE = "s3://spack-cache --s3-endpoint-url=http://host.containers.internal:9000" spack-public [s ] https://mirror.spack.io Setting up spack cache Libxc will be built with CUDA support (cuda_arch=86) Searching for GCC compilers gcc@13.3.0 The newest GCC compiler version found by spack is 13.3.0 INFO: PEXSI has been disabled because CUDA or GCC 15 is used # Spack environment file for an MPI parallel CP2K binary with all available dependencies # Edit this file with care because it is automatically changed by the make_cp2k.sh script spack: concretizer: unify: true config: connect_timeout: 240 install_tree: padded_length: 128 root: /opt/cp2k/spack/spack/opt/spack modules: prefix_inspections: bin: - PATH lib: - LD_LIBRARY_PATH lib64: - LD_LIBRARY_PATH packages: all: buildable: true prefer: - "+cuda cuda_arch=86" - "+fortran" - "+mpi" - "+mpi_f08" - "~opencl" - "+openmp" - "+pic" - "~rocm" - "~tests" - "build_system=cmake" - "build_type=Release" cuda: buildable: false externals: - spec: cuda@12.9 prefix: /usr/local/cuda # Build tools cmake: prefer: - "@4" mpi: require: - mpich mpich: require: - "~xpmem" # - "netmod=ofi" xpmem: require: - "xpmem@master ~kernel-module" # ScaLAPACK, LAPACK, BLAS blas: require: - openblas lapack: require: - openblas libxs: require: - "+fortran" openblas: require: - "threads=openmp" - "build_system=makefile" scalapack: require: - netlib-scalapack # Libraries needed by CP2K adios2: require: - "~bzip2" - "~xrootd" cosma: require: - "+cuda ~gpu_direct" - "+scalapack" dbcsr: require: - "~examples" - "+openmp" - "smm=libxs" deepmdkit: require: - "+pytorch" dla-future: require: - "+scalapack" elpa: require: - "+openmp" fftw: require: - "+openmp" gauxc: require: - "+c" - "~cutlass" - "+fortran" - "+openmp" - "+skala skala_version=1.1" hdf5: require: - "+fortran" libfabric: require: - "~cuda" - "fabrics=efa,ucx" libint: require: - "+fortran" libxc: require: - "+cuda cuda_arch=86" - "+kxc" mctc-lib: require: - "~openmp" openpmd-api: require: - "+adios2" pexsi: require: - "+fortran" py-torch: require: - "~distributed" - "~fbgemm" - "~kineto" - "~mkldnn" - "~rocm" - "~valgrind" - "~xnnpack" - spec: "~flash_attention" when: "+cuda" - spec: "~magma" when: "+cuda" sirius: require: - "~apps" - "+dftd3" - "~dlaf" - "+elpa" - "+fortran" - "~memory_pool" - "+pugixml" - "+scalapack" - "+vdwxc" spla: require: - "+fortran" trexio: require: - "+hdf5" # Libfabric's UCX provider is not compatible with UCX 1.22 yet. ucx: require: - "@1.21.0" # Yasm's CMake recipe has many target-related issues. yasm: require: - "build_system=autotools" repos: builtin: commit: a12bbd69e94b8fce1969a412755959bb37ecab3d # 2026-10-19 specs: # Build tools - "cmake@3.27:" - "gcc@13" - "gmake@4.2:" - "mpich@5.0.2" - "ninja@1.13" # - "openmpi@5.0.10" - "python@3.11:" # CP2K - "adios2@2.12.1" - "cosma@2.8.4" # - "cusolvermp@0.7.2.888" - "dbcsr@git.97a623c2b9b89b8781592e546bab90d8f034b947=develop" - "deepmdkit@3.2.0" # - "dftd4@4.2.0" # - "dla-future@0.10.0" # - "dla-future-fortran@0.5.0" - "elpa@2026.02.002" - "fftw@3.3.11" - "gauxc@dev20260717" - "greenx@2.2" - "hdf5@2.2.0" - "libfabric@2.6.0" - "libfci@0.1.0" - "libgint@release_v1" - "libint@2.13.1-cp2k-lmax-5" - "libsmeagol@1.2" - "libvdwxc@0.5.0" - "libvori@220621" - "libwignernj@0.8.0" - "libxc@7.1.2" - "libxs@git.930a2c4f5d7d4ee82142302e1a17812557c02dae=main" - "libxsmm@git.3057b239c16994d307589e40e45f40857ad5f5b8=main" # - "libxstream@git.f4511a4b72a8e19e2cd0b5e399679a9c50091a6f=main" - "mimic-mcl@3.0.0" - "netlib-scalapack@2.2.3" - "openblas@0.3.34" - "openpmd-api@0.17.1" - "pace@2025.12.4.1" # - "pexsi@2.0.0" - "plumed@2.10.1" - "py-torch@2.14.1" - "sirius@7.12.0" - "spfft@1.1.1" - "spglib@2.8.0" - "spla@1.6.1" - "tblite@0.7.0" - "trexio@2.6.1" view: default: root: /opt/cp2k/spack/spack/opt/spack/view exclude: - curl - gcc-runtime - readline The Spack environment "cp2k_env" does NOT exist The Spack environment "cp2k_env" has been created The Spack environment "cp2k_env" has been activated ==> builtin: Updated successfully. ==> Added repo to config with name 'cp2k_dev'. [+] cp2k_dev v2.2 /opt/cp2k/tools/spack/spack_repo/cp2k_dev [+] builtin v2.2 /opt/cp2k/spack/cache/package_repos/fncqgg4/repos/spack_repo/builtin ==> The following specs have been detected on this system and added to /opt/cp2k/spack/spack/var/spack/environments/cp2k_env/spack.yaml -- no arch / no compilers --------------------------------------- binutils@2.42 cmake@3.28.3 coreutils@9.4 diffutils@3.10 findutils@4.9.0 git@2.43.0 gmake@4.3 libtool@2.4.7 openssl@3.0.13 perl@5.38.2 pkgconf@1.8.1 python@3.12.3 python@3.12.3 sed@4.9 tar@1.35 ==> Installing "clingo-bootstrap@=spack~apps~docs+ipo+optimized+python+static_libstdcpp build_system=cmake build_type=Release commit=2a025667090d71b2c9dce60fe924feb6bde8f667 generator=make patches:=bebb819,ec99431 platform=linux os=centos7 target=x86_64" from a buildcache ==> Concretized 39 specs: - r35pckn adios2@2.12.1~aws+blosc2~bzip2~campaign+cuda~dataman~dataspaces~encryption+fortran~hdf5~ipo~kokkos+libcatalyst~libpressio+mgard+mpi+pic+png~python~rocm+shared+sst~sycl+sz+sz3~xrootd+zfp build_system=cmake build_type=Release cuda_arch:=86 generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - znyts7o ^c-blosc2@2.15.1+avx2~ipo+lizard+lz4+snappy+zlib+zstd build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - sn6fwhy ^lizard@2.1 build_system=makefile platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - w6bkbkn ^lz4@1.10.0~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - j3bkamu ^snappy@1.2.1~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - uj6jonj ^zstd@1.5.7~ipo~programs build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - hhfziv3 ^compiler-wrapper@1.1.0 build_system=generic platform=linux os=ubuntu24.04 target=zen [e] unhtysi ^cuda@12.9~allow-unsupported-compilers~dev build_system=generic platform=linux os=ubuntu24.04 target=x86_64 - zxochyl ^gcc-runtime@13.3.0 build_system=generic platform=linux os=ubuntu24.04 target=zen [e] thy5vqo ^glibc@2.39 build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 - nxtqpgf ^libcatalyst@2.1.0+fortran~ipo+mpi~python build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - yeu6ctw ^conduit@0.9.8~adios+blt_find_mpi~caliper~doc~doxygen+examples+fortran~hdf5~ipo+mpi+parmetis~python+shared~silo+test+utilities~zfp build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - h44gspu ^blt@0.7.2 build_system=generic platform=linux os=ubuntu24.04 target=zen - fbsh6me ^metis@5.1.0~gdb~gkrand~int64~ipo~no_warning~petsc_patches~real64+shared build_system=cmake build_type=Release generator=make patches:=4991da9,93a7903,b1225da platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - ivqi6vh ^parmetis@4.0.3~gdb~int64~ipo~petsc_patches+shared build_system=cmake build_type=Release generator=make patches:=4f89253,50ed208,704b84f platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - g6tmtbw ^libffi@3.5.2 build_system=autotools platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - v3kdqkz ^libpng@1.6.58~ipo+pic build_system=cmake build_type=Release generator=make libs:=shared,static platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - iqnqnmm ^mgard@1.6.0+cuda~ipo+openmp~rocm+serial~timing~unstructured build_system=cmake build_type=Release cuda_arch:=86 generator=make patches:=1c64ad2 platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - kw4sjbj ^libarchive@3.8.5+iconv build_system=autotools compression:=bz2lib,lz4,lzma,lzo2,zlib,zstd crypto=openssl libs:=shared,static programs:=none xar=libxml2 platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - kaszkhq ^bzip2@1.0.8~debug+pic+shared build_system=generic platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - 2kru54e ^libiconv@1.18 build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - covmicw ^lzo@2.10 build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 [e] 6kx5rw4 ^openssl@3.0.13~docs+shared build_system=generic certs=mozilla platform=linux os=ubuntu24.04 target=x86_64 - cxt2z62 ^nvcomp@2.2.0+cuda~ipo build_system=cmake build_type=Release commit=3737f6e5028ed1887b0023ad0fc033e139d57574 cuda_arch:=86 generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 [e] zpdlger ^sed@4.9 build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 - yqahr6s ^nlohmann-json@3.12.0~ipo+multiple_headers build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 [e] 2lyqazv ^pkgconf@1.8.1 build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 - 7k475ow ^pugixml@1.15~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - gz73zwo ^sz@2.1.12.5~examples+fortran~hdf5~ipo~netcdf+openmp~pastri~python~random_access+shared~stats~time_compression build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - rr2jn2n ^sz3@3.2.0~hdf5~ipo+mdz build_system=cmake build_type=Release commit=b3dab4018425803a55d8073dc55dade7fa46b7b4 generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - c72tt7r ^yaml-cpp@0.9.0~ipo+pic+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - mwies4f ^zfp@0.5.5~aligned~c+cuda~fasthash+fortran~ipo+openmp~profile~python+shared~strided~twoway+utilities bsws=64 build_system=cmake build_type=Release cuda_arch:=86 generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 [e] v72qmak cmake@3.28.3~doc+ncurses+ownlibs~qtgui build_system=generic build_type=Release platform=linux os=ubuntu24.04 target=x86_64 - iylms3x cosma@2.8.4~apps+cuda~gpu_direct~ipo~nccl~profiling~rocm+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - 4d7gsmp ^costa@2.3.3~apps~benchmarks~ipo~profiling+scalapack+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 - 2e44mka ^tiled-mm@2.3.2+cuda~examples~ipo~rocm+shared~tests build_system=cmake build_type=Release cuda_arch:=86 generator=make platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 - ygpuhb2 dbcsr@git.97a623c2b9b89b8781592e546bab90d8f034b947=develop~cuda~cuda_arch_35_k20x~examples~ipo+libxsmm+mpi+mpi_f08~opencl+openmp~rocm+shared~tests build_system=cmake build_type=Release commit=97a623c2b9b89b8781592e546bab90d8f034b947 generator=ninja smm=libxs platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - 22eadr6 ^py-fypp@3.3 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - fsmmfyw ^py-hatchling@1.29.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - enfainf ^py-pluggy@1.6.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - vozzijp ^py-trove-classifiers@2026.6.1.19 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - qtu7sct ^py-calver@2025.10.20 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - ong6e7g deepmdkit@3.2.0~build_testing+dp_using_c_api~ipo~jax~native_optimization+pytorch~tensorflow build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - nk4gip7 elpa@2026.02.002~autotune+cuda+gpu_streams+mpi+openmp~rocm build_system=autotools cuda_arch:=86 patches:=1794bde,7eda4cd,f793b73 platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 [e] cefai7y ^libtool@2.4.7 build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 - q4pmbp7 fftw@3.3.11+mpi+openmp~pfft_patches+shared build_system=autotools precision:=double,float platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - 4pb2w4v gauxc@dev20260717~blas_prefer_ilp64+c+cuda~cutlass~fast_rsqrt+fortran+hdf5+host~ipo~link_cuda_static~magma+mpi~nccl+openmp+pic~rocm+skala~tests build_system=cmake build_type=Release commit=ea0f1fc7c02497aa950376eda61686ba30256999 cuda_arch:=86 generator=ninja skala_version=1.1 platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - vg35zfg ^exchcxx@1.0.0~benchmark+cuda~ipo+libxc+pic~rocm~shared~sycl build_system=cmake build_type=Release cuda_arch:=86 generator=ninja platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - wxulh4b ^gau2grid@2.0.9~generic~ipo~no_pragma+pic+shared+xhost build_system=cmake build_type=Release generator=ninja max_am=8 platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - 7sknqzj ^highfive@2.10.1~boost~ipo+mpi build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - bxi56pu ^integratorxx@1.0.0~header_only~ipo+pic build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 [e] 3h3okis gcc@13.3.0+binutils+bootstrap+futex~graphite+libsanitizer~mold~nvptx~piclibs~profiled~strip build_system=autotools build_type=Release languages:='c,c++,fortran' platform=linux os=ubuntu24.04 target=x86_64 [e] s3bjorv gmake@4.3~guile build_system=generic platform=linux os=ubuntu24.04 target=x86_64 - pvbxq2w greenx@2.2+ac+gmp~ipo~lbasis+minmax~paw+shared build_system=cmake build_type=Release generator=make patches:=6d591e2,c0810c8 platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - 7hoqc45 ^gmp@6.3.0+cxx build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - rtqiima hdf5@2.2.0~cxx+fortran+hl~ipo~java~map+mpi+shared~subfiling~szip~threadsafe+tools api=default build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - a5pvful ^zlib-ng@2.3.3+compat~ipo+new_strategies+opt+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - vudgbvr libfabric@2.6.0~asan~cuda~debug~kdreg~level_zero~lsan~rocm~tsan~ubsan~uring build_system=autotools fabrics:=efa,sockets,tcp,ucx,udp platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - hmjqe3a ^rdma-core@60.1~ipo+man_pages+pyverbs+static build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - ye2uuhv ^libnl@3.3.0 build_system=autotools platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - vy4mvrh ^bison@3.8.2~color build_system=autotools platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - ivwjqlz ^flex@2.6.3+lex~nls build_system=autotools platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - vaqnnfp ^py-docutils@0.22.4 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - huvz3dt ^ucx@1.21.0~assertions~backtrace_detail~cma+cuda~dc~debug~dm+examples~gdrcopy~gtest~ib_hw_tm~java~knem~logging~mlx5_dv+openmp+optimizations~parameter_checking+pic~rc~rdmacm~rocm~thread_multiple~ucg~ud~verbs~vfs~xpmem~ze build_system=autotools cuda_arch:=86 libs:=shared,static opt=3 simd:=auto platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - myay5bo libfci@0.1.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 - hltn4qq libgint@release_v1+cuda build_system=makefile cuda_arch=86 platform=linux os=ubuntu24.04 target=zen - rqlcjnn libint@2.13.1-cp2k-lmax-5+fortran~ipo+pic~shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - sotw2bd ^boost@1.86.0~atomic~charconv~chrono~clanglibcpp~cobalt~container~context~contract~conversion~date_time~debug~exception~fiber~filesystem~graph~graph_parallel~icu~iostreams~json~locale~log~math+mpi+multithreaded~nowide~numpy+pic~process~program_options~python~random~regex~serialization+shared~singlethreaded~stacktrace~system~taggedlayout~test~thread~timer~type_erasure~url~versionedlayout~wave build_system=generic cxxstd=11 patches:=a440f96 visibility=hidden platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - jq2vte5 ^eigen@5.0.1~blas~ipo~lapack~nightly~rocm build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - fv4kscu libsmeagol@1.2 build_system=makefile commit=fefed1bb4fceca584c3014debb169e8ed4ce1289 platform=linux os=ubuntu24.04 target=zen %fortran=gcc@13.3.0 - 6penikj libvdwxc@0.5.0+mpi~pfft build_system=autotools patches:=b1818ef platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - gtpkitu libvori@220621~ipo+pic build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 - fkzabfd libwignernj@0.8.0~cxx-tests~examples~flint+fortran~ipo~mpfr~quadmath+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - 4dfga77 libxc@7.1.2+cuda+fhc+fortran~ipo+kxc~lxc~rocm+shared build_system=cmake build_type=Release cuda_arch:=86 generator=ninja platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - cn3j5ex libxs@git.930a2c4f5d7d4ee82142302e1a17812557c02dae=main+fortran~ipo+pic~shared~tests build_system=cmake build_type=Release commit=930a2c4f5d7d4ee82142302e1a17812557c02dae generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - 6x4yg4b libxsmm@git.3057b239c16994d307589e40e45f40857ad5f5b8=main~ipo~shared build_system=cmake build_type=Release commit=3057b239c16994d307589e40e45f40857ad5f5b8 generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - sp3nmkm mimic-mcl@3.0.0~coverage+fortran~ipo+mpi_f08+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - lpsc7mn mpich@5.0.2~argobots+cuda+fortran~hcoll+hwloc+hydra~level_zero+libxml2~mpi5-abi+pci~rocm+romio~slurm~vci~verbs+wrapperrpath~xpmem build_system=autotools cuda_arch:=86 datatype-engine=auto device=ch4 netmod=ucx pmi=default platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 [e] dpivjld ^findutils@4.9.0 build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 - me3nfov ^hwloc@2.13.0~cairo+cuda~gl~level_zero~libudev+libxml2~nvml~opencl+pci~rocm build_system=autotools cuda_arch:=86 libs:=shared,static patches:=b4db98b platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - 37hxdhg ^ncurses@6.6~symlinks+termlib abi=none build_system=autotools patches:=7a351bc platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - apcbnao ^libpciaccess@0.17 build_system=autotools platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - 4u5dq3w ^util-macros@1.20.2 build_system=autotools platform=linux os=ubuntu24.04 target=zen - bbsg2av ^libxml2@2.15.3~ipo+pic~python+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - dt7lk4u ^xz@5.8.3+pic build_system=autotools libs:=shared,static platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - msjbbjc netlib-scalapack@2.2.3~ipo+pic+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - xoo3s3b ninja@1.13.2+re2c build_system=generic platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - qfwk7x7 ^re2c@4.4~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - 2g7ulny openblas@0.3.34~bignuma~consistent_fpcsr+dynamic_dispatch+fortran~ilp64+locking+pic+shared~static build_system=makefile max_num_threads=512 patches:=7cf59b4,b047da5,cea51fd,e192335 symbol_suffix=none threads=openmp platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - vhv72p7 openpmd-api@0.17.1+adios2+hdf5~ipo+mpi~python+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - 7a2shxe ^toml11@4.3.0~ipo build_system=cmake build_type=Release cxx_std=17 generator=make platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 - yj2yvso pace@2025.12.4.1~ipo+pic build_system=cmake build_type=Release commit=5844770144643f872db8aa06df02d64192a8160f generator=make platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 - xunfrht plumed@2.10.1+gsl~metatomic+mpi~pytorch+shared arrayfire=none build_system=autotools optional_modules:=all platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - 5p5qlou ^autoconf@2.73 build_system=autotools platform=linux os=ubuntu24.04 target=zen [e] pvwom7c ^perl@5.38.2~cpanm+opcode+open+shared+threads build_system=generic platform=linux os=ubuntu24.04 target=x86_64 - eu5fg4r ^automake@1.19 build_system=autotools platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - ewxyvce ^gsl@2.8~external-cblas+pic+shared build_system=autotools platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - al5l4qt ^m4@1.4.21+sigsegv build_system=autotools platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 [e] npwzd7y ^diffutils@3.10 build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 - juwmxvl ^libsigsegv@2.15 build_system=autotools platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - wk7as5m ^py-cython@3.1.7 build_system=python_pip platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - smkyzgj py-torch@2.14.1~caffe2+cuda+cudnn+cusparselt~custom-protobuf~debug~distributed~fbgemm~flash_attention~kineto~magma~metal~mkldnn+nccl+nnpack+numa+numpy+openmp+qnnpack~rocm~test~valgrind~xnnpack build_system=python_pip commit=5c4886908584029761b579af026dcfb627c84070 cuda_arch:=86 patches:=a804c6c platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 [e] jbw5hw7 ^binutils@2.42~debuginfod~gas+gold~gprofng~headers~interwork~ld~libiberty~lto~nls~pgo+plugins build_system=autotools compress_debug_sections=zlib libs:=shared,static platform=linux os=ubuntu24.04 target=x86_64 - 6x2wr2f ^cpuinfo@2026-04-13~ipo build_system=cmake build_type=Release commit=bc3c01e230c6974283e4b89421cfb0e232435589 generator=ninja platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - 7vo5xxb ^cudnn@9.21.0.82-12 build_system=generic platform=linux os=ubuntu24.04 target=zen - sjfcu4u ^cusparselt@0.8.1-12 build_system=generic platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - t33a4xa ^fp16@2020-05-14~ipo build_system=cmake build_type=Release commit=4dfe081cf6bcd15db339cf2680b9281b8451eeb3 generator=ninja platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - 6ys6jf3 ^fxdiv@2020-04-17~ipo build_system=cmake build_type=Release commit=b408327ac2a15ec3e43352421954f5b1967701d1 generator=ninja platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - vo2nw6h ^nccl@2.29.7-1+cuda build_system=makefile cuda_arch:=86 fabrics:=verbs platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - ufw26h5 ^numactl@2.0.19 build_system=autotools platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - bewsolr ^nvtx@3.5.0+python build_system=generic patches:=8f82f00 platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - gxe5thn ^protobuf@32.1~ipo+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - nq6bkkc ^abseil-cpp@20260107.1~ipo+shared build_system=cmake build_type=Release cxxstd=17 generator=make platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 - fvqjo6w ^psimd@2020-05-17~ipo build_system=cmake build_type=Release commit=072586a71b55b7f8c584153d223e95687148a900 generator=ninja platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - hdmiazn ^pthreadpool@2026-05-01~ipo build_system=cmake build_type=Release commit=a56dcd79c699366e7ac6466792c3025883ff7704 generator=ninja platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - 5oapxcx ^py-filelock@3.29.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - wvh3pwd ^py-hatch-vcs@0.5.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - bkdxg7o ^py-setuptools-scm@9.2.2+toml build_system=python_pip platform=linux os=ubuntu24.04 target=zen [e] 754ldgh ^git@2.43.0+man+nls+perl+subtree~tcltk build_system=autotools platform=linux os=ubuntu24.04 target=x86_64 - 7eqfmvh ^py-fsspec@2026.3.0~http build_system=python_pip platform=linux os=ubuntu24.04 target=zen - s2ktckk ^py-jinja2@3.1.6~i18n build_system=python_pip platform=linux os=ubuntu24.04 target=zen - nqth637 ^py-flit-core@3.12.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - f6lcdzs ^py-markupsafe@3.0.3 build_system=python_pip platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - 5hutopg ^py-networkx@2.7.1+default~extra build_system=python_pip platform=linux os=ubuntu24.04 target=zen - ib3gnue ^py-numpy@1.26.4 build_system=python_pip patches:=873745d platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - wtpxz5i ^py-meson-python@0.19.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - aq25myi ^meson@1.12.0 build_system=python_pip patches:=0f0b1bd,26cf8d5 platform=linux os=ubuntu24.04 target=zen - r5yszjz ^py-pyproject-metadata@0.11.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - tkdkudz ^py-packaging@26.2 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - f3rqusp ^py-pip@26.2.1 build_system=generic platform=linux os=ubuntu24.04 target=zen - 57brayg ^py-protobuf@6.32.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - oenyajc ^py-pybind11@3.1.0+ipo build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen %cxx=gcc@13.3.0 - lfaok4t ^py-pyyaml@6.0.3+libyaml build_system=python_pip platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - j7is7rs ^libyaml@0.2.5 build_system=autotools platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 - k2ws65i ^py-scikit-build-core@1.0.3~pyproject build_system=python_pip platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - c2v4i32 ^py-pathspec@1.1.1 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - vfxvbby ^py-setuptools@83.0.0 build_system=generic platform=linux os=ubuntu24.04 target=zen - i3aluvy ^py-six@1.17.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - qsi6osw ^py-sympy@1.14.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - 3e5vpdy ^py-mpmath@1.3.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - wi5aeqs ^py-typing-extensions@4.15.0 build_system=python_pip platform=linux os=ubuntu24.04 target=zen - gt6fzb3 ^py-wheel@0.45.1 build_system=generic platform=linux os=ubuntu24.04 target=zen - 56vkwf5 ^python-venv@1.0 build_system=generic platform=linux os=ubuntu24.04 target=zen - 2vwfa7w ^sleef@3.8~ipo build_system=cmake build_type=Release generator=ninja platform=linux os=ubuntu24.04 target=zen %c=gcc@13.3.0 [e] eyurmrp python@3.12.3+bz2+crypt+ctypes+dbm~debug+libxml2+lzma~optimizations+pic+pyexpat+pythoncmd+readline+shared+sqlite3+ssl~static~tests~tkinter+uuid+zlib build_system=generic platform=linux os=ubuntu24.04 target=x86_64 - hybt2qb sirius@7.12.0~apps+cuda+dftd3~dftd4~dlaf+elpa+fortran~ipo~magma~memory_pool~nlcglib~nvtx+openmp~power_counter+profiler+pugixml~python~rocm+scalapack+shared~single_precision~tests~vcsqnm+vdwxc~wannier90 build_system=cmake build_type=Release cuda_arch:=86 generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - 3d4dznw ^fmt@12.2.0~ipo+pic~shared build_system=cmake build_type=Release cxxstd=11 generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx=gcc@13.3.0 - ogrunu2 ^simple-dftd3@1.6.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - 5fwvxnk spfft@1.1.1+cuda+fortran~gpu_direct~ipo+mpi+openmp~rocm~single_precision~static build_system=cmake build_type=Release cuda_arch:=86 generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - 6hyimn4 spglib@2.8.0+fortran~ipo+openmp+shared~tests build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - cwt63kv spla@1.6.1+cuda+fortran~ipo~rocm~static build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,cxx,fortran=gcc@13.3.0 - jxiktho tblite@0.7.0~hdf5~ipo+openmp+shared~trexio build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - b35b2nf ^dftd4@4.3.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - ypipw2q ^multicharge@0.5.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - hpg4373 ^mctc-lib@0.6.1~ipo~json~openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %fortran=gcc@13.3.0 - y4gvcnf ^mstore@0.3.0~ipo+openmp+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 - pihhpg6 ^toml-f@0.5.2~ipo+shared build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %fortran=gcc@13.3.0 - akjodhh trexio@2.6.1+hdf5~ipo build_system=cmake build_type=Release generator=make platform=linux os=ubuntu24.04 target=zen %c,fortran=gcc@13.3.0 [e] thy5vqo glibc@2.39 /usr (0s) [e] unhtysi cuda@12.9 /usr/local/cuda (0s) [e] 2lyqazv pkgconf@1.8.1 /usr (0s) [e] 6kx5rw4 openssl@3.0.13 /usr (0s) [e] eyurmrp python@3.12.3 /opt/cp2k/spack/venv (0s) [e] s3bjorv gmake@4.3 /usr (0s) [e] 3h3okis gcc@13.3.0 /usr (0s) [e] v72qmak cmake@3.28.3 /usr (0s) [ ] zxochyl gcc-runtime@13.3.0 fetching from build cache (0s) [ ] 7vo5xxb cudnn@9.21.0.82-12 fetching from build cache (0s) [ ] zxochyl gcc-runtime@13.3.0 relocating (3s) [+] zxochyl gcc-runtime@13.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/gcc-runtime-13.3.0-zxochylwrzlltfoicwrqzdl7izhfa2qj (3s) [ ] 56vkwf5 python-venv@1.0 fetching from build cache (0s) [ ] 56vkwf5 python-venv@1.0 relocating (2s) [+] 56vkwf5 python-venv@1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/python-venv-1.0-56vkwf5cm2py4mdz737jknwr4ypaconx (3s) [ ] 6x2wr2f cpuinfo@2026-04-13 fetching from build cache (0s) [ ] 7vo5xxb cudnn@9.21.0.82-12 relocating (6s) [ ] 6x2wr2f cpuinfo@2026-04-13 relocating (2s) [+] 6x2wr2f cpuinfo@2026-04-13 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/cpuinfo-2026-04-13-6x2wr2frpqjv4lpzyujeeroc7bralrzm (2s) [ ] 37hxdhg ncurses@6.6 fetching from build cache (0s) [ ] 37hxdhg ncurses@6.6 relocating (2s) [+] 37hxdhg ncurses@6.6 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/ncurses-6.6-37hxdhg4v4kshun43poasu32fye77dkd (4s) [ ] 6hyimn4 spglib@2.8.0 fetching from build cache (0s) [ ] 6hyimn4 spglib@2.8.0 relocating (2s) [+] 6hyimn4 spglib@2.8.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/spglib-2.8.0-6hyimn4lairgn6gq6ps7pdbusnjgqt6y (2s) [ ] sp3nmkm mimic-mcl@3.0.0 fetching from build cache (0s) [ ] sp3nmkm mimic-mcl@3.0.0 relocating (3s) [+] sp3nmkm mimic-mcl@3.0.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/mimic-mcl-3.0.0-sp3nmkmmnput5p2wimdkvsh2tmfruxto (3s) [ ] 6x4yg4b libxsmm@git.3057b239c16994d307589e40e45f40857ad5f5b8=main fetching from build cache (0s) [ ] 6x4yg4b libxsmm@git.3057b239c16994d307589e40e45f40857ad5f5b8=main relocating (2s) [+] 6x4yg4b libxsmm@git.3057b239c16994d307589e40e45f40857ad5f5b8=main /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libxsmm-git.3057b239c16994d307589e40e45f40857ad5f5b8_main-6x4yg4bg6kkafmdxhi7xp2pyncm4ydyh (2s) [ ] fvqjo6w psimd@2020-05-17 fetching from build cache (0s) [ ] fvqjo6w psimd@2020-05-17 relocating (3s) [+] fvqjo6w psimd@2020-05-17 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/psimd-2020-05-17-fvqjo6wuavekbv2etm4omdt3pzcecd56 (3s) [ ] 2kru54e libiconv@1.18 fetching from build cache (0s) [ ] 2kru54e libiconv@1.18 relocating (2s) [+] 2kru54e libiconv@1.18 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libiconv-1.18-2kru54exgrduveusib3oq6obgfrm43me (2s) [ ] apcbnao libpciaccess@0.17 fetching from build cache (0s) [ ] apcbnao libpciaccess@0.17 relocating (3s) [+] apcbnao libpciaccess@0.17 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libpciaccess-0.17-apcbnaohxevrfej5cj2755lenrthruj5 (3s) [ ] nq6bkkc abseil-cpp@20260107.1 fetching from build cache (0s) [ ] nq6bkkc abseil-cpp@20260107.1 relocating (2s) [+] nq6bkkc abseil-cpp@20260107.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/abseil-cpp-20260107.1-nq6bkkcrb6fyh33hkntyjeygis3wfuda (3s) [ ] dt7lk4u xz@5.8.3 fetching from build cache (0s) [ ] dt7lk4u xz@5.8.3 relocating (2s) [+] dt7lk4u xz@5.8.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/xz-5.8.3-dt7lk4uhuqsl2n7glhchvug667qlheu2 (2s) [ ] hdmiazn pthreadpool@2026-05-01 fetching from build cache (0s) [ ] hdmiazn pthreadpool@2026-05-01 relocating (3s) [+] hdmiazn pthreadpool@2026-05-01 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/pthreadpool-2026-05-01-hdmiazno2j53mh7jdxtjnupgkjbaevw6 (3s) [ ] ufw26h5 numactl@2.0.19 fetching from build cache (0s) [+] 7vo5xxb cudnn@9.21.0.82-12 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/cudnn-9.21.0.82-12-7vo5xxbh656cq2r3owdzjro4ccgwzsav (35s) [ ] fkzabfd libwignernj@0.8.0 fetching from build cache (0s) [ ] fkzabfd libwignernj@0.8.0 relocating (2s) [ ] ufw26h5 numactl@2.0.19 relocating (2s) [+] fkzabfd libwignernj@0.8.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libwignernj-0.8.0-fkzabfdmpkk27342cdx4vmjchnfjvmy5 (2s) [ ] kaszkhq bzip2@1.0.8 fetching from build cache (0s) [+] ufw26h5 numactl@2.0.19 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/numactl-2.0.19-ufw26h5q3n3gpi3dhy7k7yfswkz7khqi (2s) [ ] 4dfga77 libxc@7.1.2 fetching from build cache (0s) [ ] kaszkhq bzip2@1.0.8 relocating (3s) [+] kaszkhq bzip2@1.0.8 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/bzip2-1.0.8-kaszkhqezdel2t6okuawtepbwutc4ehn (3s) [ ] ye2uuhv libnl@3.3.0 fetching from build cache (0s) [ ] 4dfga77 libxc@7.1.2 relocating (3s) [ ] ye2uuhv libnl@3.3.0 relocating (2s) [+] ye2uuhv libnl@3.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libnl-3.3.0-ye2uuhv2xaig367snbjalemjchmgtxrx (3s) [ ] cxt2z62 nvcomp@2.2.0 fetching from build cache (0s) [+] 4dfga77 libxc@7.1.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libxc-7.1.2-4dfga77n4leivwvwrzoqvo727x3q3vr3 (7s) [ ] xoo3s3b ninja@1.13.2 fetching from build cache (0s) [ ] cxt2z62 nvcomp@2.2.0 relocating (2s) [+] cxt2z62 nvcomp@2.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/nvcomp-2.2.0-cxt2z62fflsfp4bgvyjxh2gcfuwsvlib (3s) [ ] 7k475ow pugixml@1.15 fetching from build cache (0s) [ ] xoo3s3b ninja@1.13.2 relocating (2s) [+] xoo3s3b ninja@1.13.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/ninja-1.13.2-xoo3s3buziu5rqy63wzvrw7mki6xuvgn (2s) [ ] w6bkbkn lz4@1.10.0 fetching from build cache (0s) [ ] 7k475ow pugixml@1.15 relocating (2s) [+] 7k475ow pugixml@1.15 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/pugixml-1.15-7k475owes33vad46fijaa6akxdu35ebw (2s) [ ] j3bkamu snappy@1.2.1 fetching from build cache (0s) [ ] w6bkbkn lz4@1.10.0 relocating (3s) [+] w6bkbkn lz4@1.10.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/lz4-1.10.0-w6bkbknqd27sedqgr4b2r6udk43ry7hl (3s) [ ] pihhpg6 toml-f@0.5.2 fetching from build cache (0s) [ ] j3bkamu snappy@1.2.1 relocating (2s) [+] j3bkamu snappy@1.2.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/snappy-1.2.1-j3bkamuivdabo4eklgkvm2ikzyp67oir (2s) [ ] t33a4xa fp16@2020-05-14 fetching from build cache (0s) [ ] pihhpg6 toml-f@0.5.2 relocating (2s) [+] pihhpg6 toml-f@0.5.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/toml-f-0.5.2-pihhpg62pwsmcacrmi6pvc66jdfgmf23 (2s) [ ] ewxyvce gsl@2.8 fetching from build cache (0s) [ ] t33a4xa fp16@2020-05-14 relocating (2s) [+] t33a4xa fp16@2020-05-14 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/fp16-2020-05-14-t33a4xam3quwcrhxtxmrvi46yuksvakw (3s) [ ] hpg4373 mctc-lib@0.6.1 fetching from build cache (0s) [ ] ewxyvce gsl@2.8 relocating (3s) [+] ewxyvce gsl@2.8 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/gsl-2.8-ewxyvce2w6yyq55omnvh72pdynpwwtj4 (3s) [ ] jq2vte5 eigen@5.0.1 fetching from build cache (0s) [ ] hpg4373 mctc-lib@0.6.1 relocating (2s) [+] hpg4373 mctc-lib@0.6.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/mctc-lib-0.6.1-hpg43733etegn3dzsz4ykkxvuw756wyx (2s) [ ] sjfcu4u cusparselt@0.8.1-12 fetching from build cache (0s) [ ] jq2vte5 eigen@5.0.1 relocating (3s) [+] jq2vte5 eigen@5.0.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/eigen-5.0.1-jq2vte5vjl4qhnsbaw5rk73ilcfpw2uj (3s) [ ] bxi56pu integratorxx@1.0.0 fetching from build cache (0s) [ ] sjfcu4u cusparselt@0.8.1-12 relocating (4s) [ ] bxi56pu integratorxx@1.0.0 relocating (3s) [+] bxi56pu integratorxx@1.0.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/integratorxx-1.0.0-bxi56puzbpilliobiaok4selok4ojnm7 (4s) [ ] 7a2shxe toml11@4.3.0 fetching from build cache (0s) [ ] 7a2shxe toml11@4.3.0 relocating (2s) [+] 7a2shxe toml11@4.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/toml11-4.3.0-7a2shxe5v7mzme4gimju74e5emwdmstr (2s) [ ] a5pvful zlib-ng@2.3.3 fetching from build cache (0s) [ ] a5pvful zlib-ng@2.3.3 relocating (2s) [+] a5pvful zlib-ng@2.3.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/zlib-ng-2.3.3-a5pvfulf2fe452ym2uquc2zh6bgdjw3v (3s) [ ] 2g7ulny openblas@0.3.34 fetching from build cache (0s) [+] sjfcu4u cusparselt@0.8.1-12 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/cusparselt-0.8.1-12-sjfcu4uzu3dblthnctxf6qooicqxdgzf (13s) [ ] fbsh6me metis@5.1.0 fetching from build cache (0s) [ ] 2g7ulny openblas@0.3.34 relocating (2s) [+] 2g7ulny openblas@0.3.34 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/openblas-0.3.34-2g7ulny3v32ksmemksr6nt2fbehs2sut (3s) [ ] yqahr6s nlohmann-json@3.12.0 fetching from build cache (0s) [ ] fbsh6me metis@5.1.0 relocating (2s) [+] fbsh6me metis@5.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/metis-5.1.0-fbsh6metl3kekfs3ttfdc6rqesssvrzt (2s) [ ] covmicw lzo@2.10 fetching from build cache (0s) [ ] yqahr6s nlohmann-json@3.12.0 relocating (2s) [+] yqahr6s nlohmann-json@3.12.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/nlohmann-json-3.12.0-yqahr6sgdqyzqgqyvazxu6gds7itlenz (2s) [ ] g6tmtbw libffi@3.5.2 fetching from build cache (0s) [ ] covmicw lzo@2.10 relocating (3s) [+] covmicw lzo@2.10 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/lzo-2.10-covmicwyb7q43jolvdtmdtwgyxpvjtgy (3s) [ ] 6ys6jf3 fxdiv@2020-04-17 fetching from build cache (0s) [ ] g6tmtbw libffi@3.5.2 relocating (2s) [+] g6tmtbw libffi@3.5.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libffi-3.5.2-g6tmtbwbohhbwt36apzjh4a7vsdxlxvd (3s) [ ] huvz3dt ucx@1.21.0 fetching from build cache (0s) [ ] 6ys6jf3 fxdiv@2020-04-17 relocating (2s) [+] 6ys6jf3 fxdiv@2020-04-17 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/fxdiv-2020-04-17-6ys6jf3lr235y2z2ddxune73s3wzqawv (2s) [ ] mwies4f zfp@0.5.5 fetching from build cache (0s) [ ] huvz3dt ucx@1.21.0 relocating (2s) [+] huvz3dt ucx@1.21.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/ucx-1.21.0-huvz3dtyi4at7bnykrzxxmguxmdcfopu (3s) [ ] cn3j5ex libxs@git.930a2c4f5d7d4ee82142302e1a17812557c02dae=main fetching from build cache (0s) [ ] mwies4f zfp@0.5.5 relocating (2s) [+] mwies4f zfp@0.5.5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/zfp-0.5.5-mwies4fy5pxvxfntubqvkfc3p2bxirhx (3s) [ ] sn6fwhy lizard@2.1 fetching from build cache (0s) [ ] cn3j5ex libxs@git.930a2c4f5d7d4ee82142302e1a17812557c02dae=main relocating (2s) [+] cn3j5ex libxs@git.930a2c4f5d7d4ee82142302e1a17812557c02dae=main /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libxs-git.930a2c4f5d7d4ee82142302e1a17812557c02dae_main-cn3j5exzn7wi6ytwapi6u45ykglwk45k (2s) [ ] 2vwfa7w sleef@3.8 fetching from build cache (0s) [ ] sn6fwhy lizard@2.1 relocating (2s) [+] sn6fwhy lizard@2.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/lizard-2.1-sn6fwhy2mtxdzo3juast2pprhnrj5kmh (2s) [ ] c72tt7r yaml-cpp@0.9.0 fetching from build cache (0s) [ ] 2vwfa7w sleef@3.8 relocating (3s) [+] 2vwfa7w sleef@3.8 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/sleef-3.8-2vwfa7wx5ktetn6pxpjmsbham6yh2ime (3s) [ ] 7hoqc45 gmp@6.3.0 fetching from build cache (0s) [ ] c72tt7r yaml-cpp@0.9.0 relocating (3s) [+] c72tt7r yaml-cpp@0.9.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/yaml-cpp-0.9.0-c72tt7rjzr5uncoptndf2a3qcoihromj (3s) [ ] uj6jonj zstd@1.5.7 fetching from build cache (0s) [ ] 7hoqc45 gmp@6.3.0 relocating (2s) [+] 7hoqc45 gmp@6.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/gmp-6.3.0-7hoqc4567bwyzs7acfqebq7rquxv6p75 (3s) [ ] 2e44mka tiled-mm@2.3.2 fetching from build cache (0s) [ ] uj6jonj zstd@1.5.7 relocating (2s) [+] uj6jonj zstd@1.5.7 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/zstd-1.5.7-uj6jonjbpk7pblubsk42rtc23zv4iowi (2s) [ ] yj2yvso pace@2025.12.4.1 fetching from build cache (0s) [ ] 2e44mka tiled-mm@2.3.2 relocating (2s) [+] 2e44mka tiled-mm@2.3.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/tiled-mm-2.3.2-2e44mkaml3tyozyk546g3y7i62omt6d4 (2s) [ ] 3d4dznw fmt@12.2.0 fetching from build cache (0s) [ ] yj2yvso pace@2025.12.4.1 relocating (3s) [+] yj2yvso pace@2025.12.4.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/pace-2025.12.4.1-yj2yvsozmtypdq47byn6gufvezz4inih (3s) [ ] gtpkitu libvori@220621 fetching from build cache (0s) [ ] 3d4dznw fmt@12.2.0 relocating (2s) [+] 3d4dznw fmt@12.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/fmt-12.2.0-3d4dznwjnawayyhygrqgwsrnq6nxcswc (2s) [ ] oenyajc py-pybind11@3.1.0 fetching from build cache (0s) [ ] gtpkitu libvori@220621 relocating (2s) [+] gtpkitu libvori@220621 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libvori-220621-gtpkitucxkcglalvjiwpg6iogd7tfhwo (3s) [ ] bewsolr nvtx@3.5.0 fetching from build cache (0s) [ ] oenyajc py-pybind11@3.1.0 relocating (3s) [+] oenyajc py-pybind11@3.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-pybind11-3.1.0-oenyajc7fa7udxk5xljlrue2kpabclvl (3s) [ ] f6lcdzs py-markupsafe@3.0.3 fetching from build cache (0s) [ ] bewsolr nvtx@3.5.0 relocating (2s) [+] bewsolr nvtx@3.5.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/nvtx-3.5.0-bewsolrv5n3y34c3fpzxclesf43efx5f (2s) [ ] 7eqfmvh py-fsspec@2026.3.0 fetching from build cache (0s) [ ] f6lcdzs py-markupsafe@3.0.3 relocating (2s) [+] f6lcdzs py-markupsafe@3.0.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-markupsafe-3.0.3-f6lcdzshwuhdav5gih2tjakrggxfzl7x (2s) [ ] 5oapxcx py-filelock@3.29.1 fetching from build cache (0s) [ ] 7eqfmvh py-fsspec@2026.3.0 relocating (2s) [+] 7eqfmvh py-fsspec@2026.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-fsspec-2026.3.0-7eqfmvh3x67rctrmeiabz55dg53grmdq (3s) [ ] 3e5vpdy py-mpmath@1.3.0 fetching from build cache (0s) [ ] 5oapxcx py-filelock@3.29.1 relocating (3s) [+] 5oapxcx py-filelock@3.29.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-filelock-3.29.1-5oapxcxyqtxkb2b2oj2kvuyi372kdd3t (3s) [ ] wi5aeqs py-typing-extensions@4.15.0 fetching from build cache (0s) [ ] 3e5vpdy py-mpmath@1.3.0 relocating (2s) [+] 3e5vpdy py-mpmath@1.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-mpmath-1.3.0-3e5vpdyncx2l3lpqpfqsj7qkqkiir6zo (2s) [ ] vfxvbby py-setuptools@83.0.0 fetching from build cache (0s) [ ] wi5aeqs py-typing-extensions@4.15.0 relocating (2s) [+] wi5aeqs py-typing-extensions@4.15.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-typing-extensions-4.15.0-wi5aeqsmzfszdrad47vxl46erajbu4ax (2s) [ ] hmjqe3a rdma-core@60.1 fetching from build cache (0s) [ ] vfxvbby py-setuptools@83.0.0 relocating (3s) [+] vfxvbby py-setuptools@83.0.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-setuptools-83.0.0-vfxvbbyz5cdd2dowmttrjlaynrqssymh (3s) [ ] vg35zfg exchcxx@1.0.0 fetching from build cache (0s) [ ] hmjqe3a rdma-core@60.1 relocating (2s) [+] hmjqe3a rdma-core@60.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/rdma-core-60.1-hmjqe3ayeanwv264gv6s7nycsvyzwu32 (3s) [ ] y4gvcnf mstore@0.3.0 fetching from build cache (0s) [ ] vg35zfg exchcxx@1.0.0 relocating (3s) [ ] y4gvcnf mstore@0.3.0 relocating (3s) [+] y4gvcnf mstore@0.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/mstore-0.3.0-y4gvcnfy2db6vymheg74qon3lsv7sksf (3s) [ ] gxe5thn protobuf@32.1 fetching from build cache (0s) [+] vg35zfg exchcxx@1.0.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/exchcxx-1.0.0-vg35zfg5piqghi2bqcrzcs4avzjraunu (5s) [ ] v3kdqkz libpng@1.6.58 fetching from build cache (0s) [ ] gxe5thn protobuf@32.1 relocating (2s) [+] gxe5thn protobuf@32.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/protobuf-32.1-gxe5thnumskabyigiyxb3aqxnpgwipmq (3s) [ ] bbsg2av libxml2@2.15.3 fetching from build cache (0s) [ ] v3kdqkz libpng@1.6.58 relocating (2s) [+] v3kdqkz libpng@1.6.58 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libpng-1.6.58-v3kdqkzw5kxrsh6oum2qpx4fvqjpt5az (2s) [ ] myay5bo libfci@0.1.0 fetching from build cache (0s) [ ] bbsg2av libxml2@2.15.3 relocating (2s) [+] bbsg2av libxml2@2.15.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libxml2-2.15.3-bbsg2avnc3lyzxhi2wekcjoq4zi7uq2g (2s) [ ] ib3gnue py-numpy@1.26.4 fetching from build cache (0s) [ ] myay5bo libfci@0.1.0 relocating (2s) [+] myay5bo libfci@0.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libfci-0.1.0-myay5bob5vzcuvsjcr5qj6ixsipi4pmp (3s) [ ] ypipw2q multicharge@0.5.0 fetching from build cache (0s) [ ] ib3gnue py-numpy@1.26.4 relocating (3s) [ ] ypipw2q multicharge@0.5.0 relocating (2s) [+] ypipw2q multicharge@0.5.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/multicharge-0.5.0-ypipw2qsichwrs5cubwgeoysl64zuaut (2s) [ ] pvbxq2w greenx@2.2 fetching from build cache (0s) [+] ib3gnue py-numpy@1.26.4 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-numpy-1.26.4-ib3gnue52plwrhr5yfjdfkbu4f5dlpe5 (4s) [ ] znyts7o c-blosc2@2.15.1 fetching from build cache (0s) [ ] pvbxq2w greenx@2.2 relocating (2s) [+] pvbxq2w greenx@2.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/greenx-2.2-pvbxq2worm6hfq6okwthkvqn2psu4apb (3s) [ ] rr2jn2n sz3@3.2.0 fetching from build cache (0s) [ ] znyts7o c-blosc2@2.15.1 relocating (2s) [+] znyts7o c-blosc2@2.15.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/c-blosc2-2.15.1-znyts7ogu544gn4lnznnlc2eosyggk4f (2s) [ ] gz73zwo sz@2.1.12.5 fetching from build cache (0s) [ ] rr2jn2n sz3@3.2.0 relocating (2s) [+] rr2jn2n sz3@3.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/sz3-3.2.0-rr2jn2ntju3ikh3mm77cro2ec4hgyojx (3s) [ ] s2ktckk py-jinja2@3.1.6 fetching from build cache (0s) [ ] gz73zwo sz@2.1.12.5 relocating (3s) [+] gz73zwo sz@2.1.12.5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/sz-2.1.12.5-gz73zwomkqestuuh26fqgcakgtuodca2 (3s) [ ] qsi6osw py-sympy@1.14.0 fetching from build cache (0s) [ ] s2ktckk py-jinja2@3.1.6 relocating (2s) [+] s2ktckk py-jinja2@3.1.6 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-jinja2-3.1.6-s2ktckkptlulqlxtql52yrvc3c3cnpg5 (2s) [ ] vo2nw6h nccl@2.29.7-1 fetching from build cache (0s) [ ] qsi6osw py-sympy@1.14.0 relocating (2s) [+] qsi6osw py-sympy@1.14.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-sympy-1.14.0-qsi6osw3aagodqpeywpgimetghcqw6lc (4s) [ ] vudgbvr libfabric@2.6.0 fetching from build cache (0s) [ ] vo2nw6h nccl@2.29.7-1 relocating (3s) [ ] vudgbvr libfabric@2.6.0 relocating (3s) [+] vudgbvr libfabric@2.6.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libfabric-2.6.0-vudgbvrekratjjynzmy6jkflwzu5telj (3s) [ ] ogrunu2 simple-dftd3@1.6.0 fetching from build cache (0s) [+] vo2nw6h nccl@2.29.7-1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/nccl-2.29.7-1-vo2nw6hylnfvicpubtojipemob244cr3 (6s) [ ] 57brayg py-protobuf@6.32.1 fetching from build cache (0s) [ ] ogrunu2 simple-dftd3@1.6.0 relocating (3s) [+] ogrunu2 simple-dftd3@1.6.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/simple-dftd3-1.6.0-ogrunu2g5h5bychzh3bnjcoockpzq7rg (3s) [ ] kw4sjbj libarchive@3.8.5 fetching from build cache (0s) [ ] 57brayg py-protobuf@6.32.1 relocating (2s) [+] 57brayg py-protobuf@6.32.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-protobuf-6.32.1-57braygt5tsdzkr7flgxnrx5n7lfdqz3 (2s) [ ] me3nfov hwloc@2.13.0 fetching from build cache (0s) [ ] kw4sjbj libarchive@3.8.5 relocating (2s) [+] kw4sjbj libarchive@3.8.5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libarchive-3.8.5-kw4sjbjfe43r5635sppffhmyge6dul55 (2s) [ ] b35b2nf dftd4@4.3.0 fetching from build cache (1s) [ ] me3nfov hwloc@2.13.0 relocating (3s) [+] me3nfov hwloc@2.13.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/hwloc-2.13.0-me3nfovvanemadnchd62pmg6skixa6jc (3s) [ ] 5hutopg py-networkx@2.7.1 fetching from build cache (0s) [ ] b35b2nf dftd4@4.3.0 relocating (3s) [+] b35b2nf dftd4@4.3.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/dftd4-4.3.0-b35b2nfkxje3ipjldad6twkg4hqeygqk (3s) [ ] wxulh4b gau2grid@2.0.9 fetching from build cache (0s) [ ] 5hutopg py-networkx@2.7.1 relocating (3s) [+] 5hutopg py-networkx@2.7.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-networkx-2.7.1-5hutopg5xpx74hbw35dpdo6iarbsuyos (3s) [ ] iqnqnmm mgard@1.6.0 fetching from build cache (0s) [ ] wxulh4b gau2grid@2.0.9 relocating (2s) [+] wxulh4b gau2grid@2.0.9 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/gau2grid-2.0.9-wxulh4b5ygrtbkqgown6zwesnnq4hm6q (3s) [ ] lpsc7mn mpich@5.0.2 fetching from build cache (0s) [ ] iqnqnmm mgard@1.6.0 relocating (3s) [+] iqnqnmm mgard@1.6.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/mgard-1.6.0-iqnqnmmn5myypwenehzvjwkk4slrfoud (4s) [ ] jxiktho tblite@0.7.0 fetching from build cache (0s) [ ] lpsc7mn mpich@5.0.2 relocating (2s) [ ] jxiktho tblite@0.7.0 relocating (2s) [+] lpsc7mn mpich@5.0.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/mpich-5.0.2-lpsc7mnl6doc7w4jxqmk6ughjpg6bpvu (5s) [+] jxiktho tblite@0.7.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/tblite-0.7.0-jxikthotsctlru5lvaczt32dlpyc4hts (3s) [ ] smkyzgj py-torch@2.14.1 fetching from build cache (0s) [ ] fv4kscu libsmeagol@1.2 fetching from build cache (0s) [ ] fv4kscu libsmeagol@1.2 relocating (2s) [ ] smkyzgj py-torch@2.14.1 relocating (3s) [+] fv4kscu libsmeagol@1.2 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libsmeagol-1.2-fv4kscuqx3q6et237jkonsra7nd2rhsr (3s) [ ] ygpuhb2 dbcsr@git.97a623c2b9b89b8781592e546bab90d8f034b947=develop fetching from build cache (0s) [ ] ygpuhb2 dbcsr@git.97a623c2b9b89b8781592e546bab90d8f034b947=develop relocating (2s) [+] ygpuhb2 dbcsr@git.97a623c2b9b89b8781592e546bab90d8f034b947=develop /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/dbcsr-git.97a623c2b9b89b8781592e546bab90d8f034b947_develop-ygpuhb2qoxd6geiapaipoqr3ljn4vfld (2s) [ ] sotw2bd boost@1.86.0 fetching from build cache (0s) [ ] sotw2bd boost@1.86.0 relocating (3s) [+] smkyzgj py-torch@2.14.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/py-torch-2.14.1-smkyzgjh32w6m4tbvkqlcspcxprebkts (14s) [ ] xunfrht plumed@2.10.1 fetching from build cache (0s) [+] sotw2bd boost@1.86.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/boost-1.86.0-sotw2bdd6kzwpbxic2ywgvnxqf3x2ocp (10s) [ ] cwt63kv spla@1.6.1 fetching from build cache (0s) [ ] xunfrht plumed@2.10.1 relocating (2s) [+] xunfrht plumed@2.10.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/plumed-2.10.1-xunfrhtkvisyhmlnnwblmrg5i6o4qlfc (3s) [ ] rtqiima hdf5@2.2.0 fetching from build cache (0s) [ ] cwt63kv spla@1.6.1 relocating (3s) [+] cwt63kv spla@1.6.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/spla-1.6.1-cwt63kv33ghtt6zyjp6g2aj4ac2bod4e (3s) [ ] q4pmbp7 fftw@3.3.11 fetching from build cache (0s) [ ] rtqiima hdf5@2.2.0 relocating (3s) [+] rtqiima hdf5@2.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/hdf5-2.2.0-rtqiima7o65qjyuoixxccmwkejbfeud5 (3s) [ ] hltn4qq libgint@release_v1 fetching from build cache (0s) [ ] q4pmbp7 fftw@3.3.11 relocating (2s) [+] q4pmbp7 fftw@3.3.11 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/fftw-3.3.11-q4pmbp7ig223uovw7bnlffch3umayfkf (3s) [ ] ivqi6vh parmetis@4.0.3 fetching from build cache (0s) [ ] hltn4qq libgint@release_v1 relocating (3s) [ ] ivqi6vh parmetis@4.0.3 relocating (2s) [+] hltn4qq libgint@release_v1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libgint-release_v1-hltn4qqir3z4iwq7bctjbdt7mkc3u4fh (3s) [+] ivqi6vh parmetis@4.0.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/parmetis-4.0.3-ivqi6vhch2gkib4vkjfq3dpwwrdbc7ra (2s) [ ] msjbbjc netlib-scalapack@2.2.3 fetching from build cache (0s) [ ] ong6e7g deepmdkit@3.2.0 fetching from build cache (0s) [ ] msjbbjc netlib-scalapack@2.2.3 relocating (3s) [ ] ong6e7g deepmdkit@3.2.0 relocating (3s) [+] msjbbjc netlib-scalapack@2.2.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/netlib-scalapack-2.2.3-msjbbjcjperxwss5jir7d6x7vrpmj2s7 (3s) [ ] rqlcjnn libint@2.13.1-cp2k-lmax-5 fetching from build cache (0s) [+] ong6e7g deepmdkit@3.2.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/deepmdkit-3.2.0-ong6e7grus7fvlpxkkk43lsbejdiq6bf (3s) [ ] 7sknqzj highfive@2.10.1 fetching from build cache (0s) [ ] 7sknqzj highfive@2.10.1 relocating (2s) [+] 7sknqzj highfive@2.10.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/highfive-2.10.1-7sknqzjwe2vvz3a4kazch7dxkkl4a4no (2s) [ ] akjodhh trexio@2.6.1 fetching from build cache (0s) [ ] rqlcjnn libint@2.13.1-cp2k-lmax-5 relocating (2s) [+] rqlcjnn libint@2.13.1-cp2k-lmax-5 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libint-2.13.1-cp2k-lmax-5-rqlcjnn7tauv5ncl2qqh3plj2acr2bkb (4s) [ ] 6penikj libvdwxc@0.5.0 fetching from build cache (0s) [ ] akjodhh trexio@2.6.1 relocating (3s) [+] akjodhh trexio@2.6.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/trexio-2.6.1-akjodhh2iqlevp6jf5pzqvymfhncklte (3s) [ ] 5fwvxnk spfft@1.1.1 fetching from build cache (0s) [ ] 6penikj libvdwxc@0.5.0 relocating (2s) [+] 6penikj libvdwxc@0.5.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libvdwxc-0.5.0-6penikjjhxcxua75hpyfqpohrtiopyxz (2s) [ ] yeu6ctw conduit@0.9.8 fetching from build cache (0s) [ ] 5fwvxnk spfft@1.1.1 relocating (2s) [+] 5fwvxnk spfft@1.1.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/spfft-1.1.1-5fwvxnk4ksfcenxoabmdcytehzpmnmcf (2s) [ ] 4d7gsmp costa@2.3.3 fetching from build cache (0s) [ ] yeu6ctw conduit@0.9.8 relocating (3s) [+] yeu6ctw conduit@0.9.8 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/conduit-0.9.8-yeu6ctwmzxopczg54pwll4qwrryafdck (3s) [ ] nk4gip7 elpa@2026.02.002 fetching from build cache (0s) [ ] 4d7gsmp costa@2.3.3 relocating (2s) [+] 4d7gsmp costa@2.3.3 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/costa-2.3.3-4d7gsmpi4gy5fxn45i2zc7mqqx2ro7rp (3s) [ ] 4pb2w4v gauxc@dev20260717 fetching from build cache (0s) [ ] nk4gip7 elpa@2026.02.002 relocating (2s) [+] nk4gip7 elpa@2026.02.002 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/elpa-2026.02.002-nk4gip7k2l2igl3r2z7fkyqh4khzdzzw (3s) [ ] nxtqpgf libcatalyst@2.1.0 fetching from build cache (0s) [ ] 4pb2w4v gauxc@dev20260717 relocating (2s) [+] 4pb2w4v gauxc@dev20260717 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/gauxc-dev20260717-4pb2w4vnepshoo5hbnocdvwre64fqq7u (3s) [ ] iylms3x cosma@2.8.4 fetching from build cache (0s) [ ] nxtqpgf libcatalyst@2.1.0 relocating (2s) [+] nxtqpgf libcatalyst@2.1.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/libcatalyst-2.1.0-nxtqpgfpmch2hynaivwn6obiglzzompx (2s) [ ] hybt2qb sirius@7.12.0 fetching from build cache (0s) [ ] iylms3x cosma@2.8.4 relocating (2s) [+] iylms3x cosma@2.8.4 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/cosma-2.8.4-iylms3xxaohvlvbkix6jkwmfxitigzu2 (2s) [ ] r35pckn adios2@2.12.1 fetching from build cache (0s) [ ] hybt2qb sirius@7.12.0 relocating (3s) [+] hybt2qb sirius@7.12.0 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/sirius-7.12.0-hybt2qbly2qa3o4cf4httv2pindocrmh (3s) [ ] r35pckn adios2@2.12.1 relocating (3s) [+] r35pckn adios2@2.12.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/adios2-2.12.1-r35pcknpbyslhx4beb6js2rouqxhfse5 (3s) [ ] vhv72p7 openpmd-api@0.17.1 fetching from build cache (0s) [ ] vhv72p7 openpmd-api@0.17.1 relocating (3s) [+] vhv72p7 openpmd-api@0.17.1 /opt/cp2k/spack/spack/opt/spack/[padded-to-128-chars]/linux-zen/openpmd-api-0.17.1-vhv72p77lkxr3rftkl4q6wyolccltgue (3s) ==> Updating view at /opt/cp2k/spack/spack/opt/spack/view ==> Found no new compilers ==> Compilers are defined in the following files: /opt/cp2k/spack/spack/etc/spack/packages.yaml *** Installation of CP2K dependencies completed *** --> 18d867163961 [2/3] STEP 1/10: FROM 18d867163961e41c2ca57aa1805bdd80b12f88c559d75393f80ac7781f181a17 AS build_cp2k [2/3] STEP 2/10: ENV "PYTHON_CPU_COUNT"="32" --> 66d175d5c159 [2/3] STEP 3/10: COPY ./CMakeLists.txt ./CMakePresets.json ./ --> b3535ed426ee [2/3] STEP 4/10: COPY ./cmake ./cmake --> 79367fcd59e0 [2/3] STEP 5/10: COPY ./data ./data --> 265702a983d2 [2/3] STEP 6/10: COPY ./src ./src --> e5211101b3e2 [2/3] STEP 7/10: COPY ./tests ./tests --> 4180be870cd6 [2/3] STEP 8/10: COPY ./tools/build_utils ./tools/build_utils --> 89267fcf1cd3 [2/3] STEP 9/10: COPY ./tools/conventions ./tools/conventions --> d8031cb06385 [2/3] STEP 10/10: RUN ./make_cp2k.sh -cv psmp -gv 13 -gpu A40 -mpi mpich make_cp2k.sh: Running script in subshell mode make_cp2k.sh: Changes from this script in the shell environment are lost after completion PRETTY_NAME="Ubuntu 24.04.2 LTS" NAME="Ubuntu" VERSION_ID="24.04" VERSION="24.04.2 LTS (Noble Numbat)" VERSION_CODENAME=noble ID=ubuntu ID_LIKE=debian HOME_URL="https://www.ubuntu.com/" SUPPORT_URL="https://help.ubuntu.com/" BUG_REPORT_URL="https://bugs.launchpad.net/ubuntu/" PRIVACY_POLICY_URL="https://www.ubuntu.com/legal/terms-and-policies/privacy-policy" UBUNTU_CODENAME=noble LOGO=ubuntu-logo INFO: Using bash version 5.2.21(1)-release INFO: Found Python 3.12.3 INFO: DLA-Future does not work with MPICH yet and is disabled BUILD_DEPS = if_needed BUILD_DEPS_ONLY = no BUILD_PATH = /opt/cp2k BUILD_SHARED_LIBS = ON CHECK_CONVENTIONS = no CMAKE_PRESET = native-gnu-x86_64 CP2K_BUILD_TYPE = Release CP2K_REVISION = unknown CP2K_VERSION = psmp CRAY = no DEPS_BUILD_TYPE = Release GCC_VERSION = 13 GPU = A40 (CUDA SM code: 86) INSTALL_PREFIX = /opt/cp2k/install INSTALL_MESSAGE = NEVER IN_CONTAINER = yes MPI_MODE = mpich NUM_PACKAGES = 2 (packages are built by spack concurrently) NUM_PROCS = 32 (processes) Physical cores = 128 (host view) REBUILD_CP2K = no RUN_BENCHMARK = no RUN_TEST = no TEST_ASE = no TEST_COVERAGE = no TEST_GROMACS = no USE_CACHE = folder USE_EXTERNALS = no USE_OPENCL = no VERBOSE_FLAG = --quiet VERBOSE_MAKEFILE = OFF VERBOSE = 0 LD_LIBRARY_PATH = /usr/local/cuda/lib64 PATH = /usr/local/cuda/bin:/usr/local/sbin:/usr/local/bin:/usr/sbin:/usr/bin:/sbin:/bin CMAKE_FEATURE_FLAGS = -DCP2K_USE_EVERYTHING=ON -DCP2K_USE_MPI=ON -DCP2K_BLAS_VENDOR=OpenBLAS -DCP2K_USE_DLAF=OFF NVIDIA driver installation found: Fri Oct 30 01:55:21 2026 +-----------------------------------------------------------------------------------------+ | NVIDIA-SMI 550.163.01 Driver Version: 550.163.01 CUDA Version: 12.9 | |-----------------------------------------+------------------------+----------------------+ | GPU Name Persistence-M | Bus-Id Disp.A | Volatile Uncorr. ECC | | Fan Temp Perf Pwr:Usage/Cap | Memory-Usage | GPU-Util Compute M. | | | | MIG M. | |=========================================+========================+======================| | 0 NVIDIA A40 Off | 00000000:00:10.0 Off | 0 | | 0% 37C P0 77W / 300W | 1MiB / 46068MiB | 4% Default | | | | N/A | +-----------------------------------------+------------------------+----------------------+ +-----------------------------------------------------------------------------------------+ | Processes: | | GPU GI CI PID Type Process name GPU Memory | | ID ID Usage | |=========================================================================================| | No running processes found | +-----------------------------------------------------------------------------------------+ CMAKE_CUDA_FLAGS = -DCP2K_USE_ACCEL=CUDA -DCMAKE_CUDA_HOST_COMPILER=/usr/bin/g++ -DCP2K_WITH_GPU=A40 -DCMAKE_CUDA_ARCHITECTURES=86 -DCP2K_USE_SPLA_GEMM_OFFLOADING=ON CUDA_VERSION = 12.9 (nvcc compiler) total used free shared buff/cache available Mem: 377Gi 26Gi 26Gi 69Mi 328Gi 351Gi Swap: 1.7Gi 40Mi 1.6Gi real-time non-blocking time (microseconds, -R) unlimited core file size (blocks, -c) 0 data seg size (kbytes, -d) unlimited scheduling priority (-e) 0 file size (blocks, -f) unlimited pending signals (-i) 1546780 max locked memory (kbytes, -l) 8192 max memory size (kbytes, -m) unlimited open files (-n) 524288 pipe size (512 bytes, -p) 8 POSIX message queues (bytes, -q) 819200 real-time priority (-r) 0 stack size (kbytes, -s) unlimited cpu time (seconds, -t) unlimited max user processes (-u) 1546780 virtual memory (kbytes, -v) unlimited file locks (-x) unlimited cp2k_env ==> In environment cp2k_env Preset CMake variables: CMAKE_CXX_FLAGS=" -march=native" CMAKE_C_FLAGS=" -march=native" CMAKE_Fortran_FLAGS=" -march=native" Re-run cmake no build system arguments -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /opt/cp2k/spack/spack/opt/spack/view/bin/python3 (found version "3.12.3") found components: Interpreter -- Found MPI_C: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so (found version "5.0") -- Found MPI_CXX: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so (found version "5.0") -- Found MPI_Fortran: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpifort.so (found version "5.0") -- Found MPI: TRUE (found version "5.0") found components: C CXX Fortran -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/openblas-0.3.34-2g7ulny3v32ksmemksr6nt2fbehs2sut/include -- Found Blas: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/openblas-0.3.34-2g7ulny3v32ksmemksr6nt2fbehs2sut/lib/libopenblas.so -- Found Lapack: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/openblas-0.3.34-2g7ulny3v32ksmemksr6nt2fbehs2sut/lib/libopenblas.so -- Checking for module 'scalapack' -- Package 'mpi', required by 'scalapack', not found Package 'lapack', required by 'scalapack', not found Package 'blas', required by 'scalapack', not found -- Found SCALAPACK: /opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- Found MPI: TRUE (found version "5.0") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") ----------------------------------------------------------- - CUDA - ----------------------------------------------------------- -- The CUDA compiler identification is NVIDIA 12.9.86 -- Detecting CUDA compiler ABI info -- Detecting CUDA compiler ABI info - done -- Check for working CUDA compiler: /usr/local/cuda/bin/nvcc - skipped -- Detecting CUDA compile features -- Detecting CUDA compile features - done -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") -- GPU architecture number: 86 -- GPU profiling enabled: OFF -- CUDA compiler and libraries found ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Checking for one of the modules 'elpa_openmp' -- Found Elpa: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/elpa-2026.02.002-nk4gip7k2l2igl3r2z7fkyqh4khzdzzw/lib/libelpa_openmp.so;/usr/local/cuda/lib64/libcusolver.so;/usr/local/cuda/lib64/libcudart.so;/usr/local/cuda/lib64/libcublasLt.so;/usr/local/cuda/lib64/libcublas.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so -- Found CUDA Libxc (7.1.2) -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found suitable exact version "12.9.86") -- BLAS_LIBRARIES Not Given: Will Perform Search -- Checking if OpenMP is GNU -- Checking if OpenMP is GNU -- YES -- Could NOT find IntelMKL (missing: IntelMKL_LIBRARIES IntelMKL_INCLUDE_DIR lp64) -- Could NOT find IBMESSL (missing: IBMESSL_LIBRARIES IBMESSL_INCLUDE_DIR lp64) -- Could NOT find BLIS (missing: BLIS_LIBRARIES BLIS_INCLUDE_DIR lp64) -- Found OpenBLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so found components: lp64 -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE found components: lp64 -- HIGHFIVE 2.10.1: (Re)Detecting Highfive dependencies (HIGHFIVE_USE_INSTALL_DEPS=NO) -- Found HDF5: hdf5-shared (found version "2.2.0") CMake Warning at spack/spack/opt/spack/view/share/HighFive/CMake/HighFiveTargetDeps.cmake:34 (message): Parallel HDF5 requested but libhdf5 doesnt support it Call Stack (most recent call first): spack/spack/opt/spack/view/share/HighFive/CMake/HighFiveConfig.cmake:93 (include) /usr/share/cmake-3.28/Modules/CMakeFindDependencyMacro.cmake:76 (find_package) spack/spack/opt/spack/view/lib/cmake/gauxc/gauxc-config.cmake:74 (find_dependency) CMakeLists.txt:701 (find_package) -- Caffe2: Found protobuf with new-style protobuf targets. -- Caffe2: Protobuf version 32.1.0 -- Found CUDA: /usr/local/cuda (found version "12.9") -- Found CUDAToolkit: /usr/local/cuda/include (found version "12.9.86") -- PyTorch: CUDA detected: 12.9 -- PyTorch: CUDA nvcc is: /usr/local/cuda/bin/nvcc -- PyTorch: CUDA toolkit directory: /usr/local/cuda -- PyTorch: Header version is: 12.9 -- /usr/local/cuda/lib64/libnvrtc.so shorthash is c3430e8b -- USE_CUDNN is set to 0. Compiling without cuDNN support -- USE_CUSPARSELT is set to 0. Compiling without cuSPARSELt support -- USE_CUDSS is set to 0. Compiling without cuDSS support -- USE_CUFILE is set to 0. Compiling without cuFile support CMake Warning at spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/py-torch-2.14.1-smkyzgjh32w6m4tbvkqlcspcxprebkts/lib/python3.12/site-packages/torch/share/cmake/Caffe2/public/cuda.cmake:322 (message): pytorch is not compatible with `CMAKE_CUDA_ARCHITECTURES` and will ignore its value. Please configure `TORCH_CUDA_ARCH_LIST` instead. Call Stack (most recent call first): spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/py-torch-2.14.1-smkyzgjh32w6m4tbvkqlcspcxprebkts/lib/python3.12/site-packages/torch/share/cmake/Caffe2/Caffe2Config.cmake:84 (include) /usr/share/cmake-3.28/Modules/CMakeFindDependencyMacro.cmake:76 (find_package) spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/py-torch-2.14.1-smkyzgjh32w6m4tbvkqlcspcxprebkts/lib/python3.12/site-packages/torch/share/cmake/Torch/TorchConfig.cmake:62 (find_dependency) /usr/share/cmake-3.28/Modules/CMakeFindDependencyMacro.cmake:76 (find_package) spack/spack/opt/spack/view/lib/cmake/gauxc/gauxc-config.cmake:79 (find_dependency) CMakeLists.txt:701 (find_package) -- Added CUDA NVCC flags for: -gencode;arch=compute_86,code=sm_86 -- Found Torch: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/py-torch-2.14.1-smkyzgjh32w6m4tbvkqlcspcxprebkts/lib/python3.12/site-packages/torch/lib/libtorch.so CMake Warning at spack/spack/opt/spack/view/lib/cmake/gauxc/gauxc-config.cmake:82 (message): Torch set CMAKE_CUDA_ARCHITECTURES to OFF. Restored previous value: 86 Call Stack (most recent call first): CMakeLists.txt:701 (find_package) -- Found nlohmann_json: /opt/cp2k/spack/spack/opt/spack/view/share/cmake/nlohmann_json/nlohmann_jsonConfig.cmake (found version "3.12.0") -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") found components: C Fortran -- Found MPI: TRUE (found version "5.0") found components: CXX -- Found CUDAToolkit: /usr/local/cuda/targets/x86_64-linux/include (found version "12.9.86") -- Found OPENBLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found Blas: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Found LibVORI: /opt/cp2k/spack/spack/opt/spack/view/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/fftw-3.3.11-q4pmbp7ig223uovw7bnlffch3umayfkf/include -- Found LibGint: /opt/cp2k/spack/spack/opt/spack/view/lib/libcp2kGint.a -- Found LibFCI: /opt/cp2k/spack/spack/opt/spack/view/lib/libfci.so -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: shared) -- Found package: Spglib -- Found libsmeagol: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Checking for one of the modules 'plumed;plumedInternals' -- Found Plumed: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/plumed-2.10.1-xunfrhtkvisyhmlnnwblmrg5i6o4qlfc/include -- Torch setting CMAKE_CXX_STANDARD to 20 -- Checking for modules 'mclf;mcl' -- Package 'mclf', required by 'virtual:world', not found -- Package 'mcl', required by 'virtual:world', not found -- Found MiMiC: True -- Found HDF5: hdf5-shared (found version "2.2.0") -- Found ADIOS2: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/adios2/adios2-config.cmake (found version "2.12.1") found components: CXX MPI -- Checking for module 'trexio' -- Package 'trexio', required by 'virtual:world', not found -- Found TrexIO: /opt/cp2k/spack/spack/opt/spack/view/include -- Found BLAS: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k/spack/spack/opt/spack/view/lib/libopenblas.so;-lm;-ldl -- Checking for module 'gmpxx' -- Found gmpxx, version 6.3.0 -- Checking for module 'gmp' -- Found gmp, version 6.3.0 -- Found GMPXX: /opt/cp2k/spack/spack/opt/spack/view/include -- 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 f2008-findloc -- Performing Test f2008-findloc - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/openblas-0.3.34-2g7ulny3v32ksmemksr6nt2fbehs2sut/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/openblas-0.3.34-2g7ulny3v32ksmemksr6nt2fbehs2sut/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/openblas-0.3.34-2g7ulny3v32ksmemksr6nt2fbehs2sut/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/openblas-0.3.34-2g7ulny3v32ksmemksr6nt2fbehs2sut/lib/libopenblas.so - FFTW3 - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/fftw-3.3.11-q4pmbp7ig223uovw7bnlffch3umayfkf/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/fftw-3.3.11-q4pmbp7ig223uovw7bnlffch3umayfkf/lib/libfftw3.so - MPI - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/mpich-5.0.2-lpsc7mnl6doc7w4jxqmk6ughjpg6bpvu/include;/opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libmpicxx.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libmpi.so - MPI_F08: Enabled - ScaLAPACK - Vendor: auto - Include directories: - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so - Hardware acceleration - Backend: CUDA - GPU architectures: 86 - GPU profiling enabled: OFF - GPU-accelerated modules - ELPA: ON - GRID: ON - DBM: ON - PW: ON - LIBXC: ON - LibXC - Include directories: LIBXC_CPU_INCLUDE_DIRS-NOTFOUND - Libraries: Libxc::xc - GauXC - Package directory: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/gauxc - OneDFT gradient fix: OFF - Spglib - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include;$ - LibTorch - Extra CXX flags: - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/py-torch-2.14.1-smkyzgjh32w6m4tbvkqlcspcxprebkts/lib/python3.12/site-packages/torch/include;/opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/py-torch-2.14.1-smkyzgjh32w6m4tbvkqlcspcxprebkts/lib/python3.12/site-packages/torch/include/torch/csrc/api/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/py-torch-2.14.1-smkyzgjh32w6m4tbvkqlcspcxprebkts/lib/python3.12/site-packages/torch/lib/libtorch.so - HDF5 - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: hdf5-shared - OpenPMD - package directory: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/openPMD - PLUMED - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/plumed-2.10.1-xunfrhtkvisyhmlnnwblmrg5i6o4qlfc/include - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/plumed-2.10.1-xunfrhtkvisyhmlnnwblmrg5i6o4qlfc/lib/libplumed.so - LIBXS - Package directory: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/libxs - LIBXSMM - Package directory: /opt/cp2k/spack/spack/opt/spack/view/lib/cmake/libxsmm - SpLA - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include;/opt/cp2k/spack/spack/opt/spack/view/include/spla - Libraries: MPI::MPI_CXX;MPI::MPI_C;MPI::MPI_Fortran - SpLA GEMM offloading - MiMiC - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include/MiMiC/ - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC/libmclf.so;/opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC/libmcl.so - DFTD4 - Enabled via TBLITE - Include directories: - Libraries: - DeePMD - ACE - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include/pace - Libraries: pace::yaml-cpp-pace;pace::cnpy-static;; - LibSMEAGOL - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libsmeagol.a - TBLITE - Include directories: - Libraries: - SIRIUS - Include directories: - Libraries: - COSMA - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: MPI::MPI_CXX;costa::costa;$;$;$<$:cosma::BLAS::blas>;$;$<$:Tiled-MM::Tiled-MM>;$<$:Tiled-MM::Tiled-MM>;$<$:semiprof::semiprof>;$<$:cosma::scalapack::scalapack> - Libint2 - Include directories: - Libraries: - LibGint - include directories: /opt/cp2k/spack/spack/opt/spack/view/include - libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libcp2kGint.a - LibFCI - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libfci.so - Libvori - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libvori.a - Libwignernj - Version: 0.8.0 - Libraries: wignernj::wignernj - ELPA - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/elpa-2026.02.002-nk4gip7k2l2igl3r2z7fkyqh4khzdzzw/include/elpa_openmp-2026.02.002 - Libraries: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/elpa-2026.02.002-nk4gip7k2l2igl3r2z7fkyqh4khzdzzw/lib/libelpa_openmp.so;/usr/local/cuda/lib64/libcusolver.so;/usr/local/cuda/lib64/libcudart.so;/usr/local/cuda/lib64/libcublasLt.so;/usr/local/cuda/lib64/libcublas.so;/opt/cp2k/spack/spack/opt/spack/view/lib/libscalapack.so - TREXIO - Include directories: /opt/cp2k/spack/spack/opt/spack/view/include - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libtrexio.so - GreenX - Include directories: /opt/cp2k/spack/spack/opt/spack/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_placeholder__/__spack_path_pl/linux-zen/greenx-2.2-pvbxq2worm6hfq6okwthkvqn2psu4apb/include/greenX/GNU-13.3.0/common/modules - Libraries: /opt/cp2k/spack/spack/opt/spack/view/lib/libGXCommon.so.0.0.1;/opt/cp2k/spack/spack/opt/spack/view/lib/libgx_minimax.so.0.0.1;/opt/cp2k/spack/spack/opt/spack/view/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - PEXSI - DLA-Future - Skala/FTorch After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/install/bin psmp -- Configuring done (13.9s) -- Generating done (0.8s) -- Build files have been written to: /opt/cp2k/build *** Compiling CP2K *** Change Dir: '/opt/cp2k/build' Run Build Command(s): /opt/cp2k/spack/spack/opt/spack/view/bin/ninja-build -v -j 32 --quiet /opt/cp2k/src/mpiwrap/message_passing.F:75:8: 75 | USE mpi_f08 | 1 Warning: USE statement at (1) has no ONLY qualifier [-Wuse-without-only] /opt/cp2k/src/mpiwrap/message_passing.fypp:4809:27-27: 4809 | CALL MPI_Get_address(ptr, type_descriptor%base, ierr) | 1 Warning: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). /opt/cp2k/src/qs_fxc_atom.F:102:68: 102 | REAL(KIND=dp), DIMENSION(:, :), POINTER :: rho_nlcc, weight_h, weight_s | ^ Warning: 'rho_nlcc.dim[0].stride' is used uninitialized [-Wuninitialized] *** Installing CP2K *** -- Install configuration: "Release" -- Creating symlink: cp2k.popt -> cp2k.psmp SKALA_MODEL = /opt/cp2k/install/share/gauxc/onedft_models/skala-1.1-rev1.fun LD_LIBRARY_PATH = "/opt/cp2k/install/lib:/opt/cp2k/spack/spack/opt/spack/view/lib:/opt/cp2k/spack/spack/opt/spack/view/lib64:/opt/cp2k/spack/venv/lib64:/opt/cp2k/spack/venv/lib:/usr/local/cuda/lib64:/opt/cp2k/spack/spack/opt/spack/view/lib/python3.12/site-packages/torch/lib:/opt/cp2k/spack/spack/opt/spack/view/lib/MiMiC" *** A regression test run can be launched with podman run -it --device nvidia.com/gpu=all --rm spack_psmp-A40 run_tests *** An MPI-parallel CP2K run using 2 OpenMP threads for each of the 4 MPI ranks can be launched with podman run -it --device nvidia.com/gpu=all --rm spack_psmp-A40 mpiexec -n 4 -genv OMP_NUM_THREADS=2 cp2k /opt/cp2k/benchmarks/CI/H2O-32_md.inp --> b8c4d665f7d3 [3/3] STEP 1/17: FROM docker.io/nvidia/cuda:12.9.1-devel-ubuntu24.04 AS install_cp2k [3/3] STEP 2/17: ENV "PYTHON_CPU_COUNT"="32" --> Using cache f9aa7c0fd70187cb3abf2d17902c7e508e63da8e9a49beab55b00ebead71b35a --> f9aa7c0fd701 [3/3] STEP 3/17: RUN apt-get update -qq && apt-get install -qq --no-install-recommends g++ g++-13 gcc gcc-13 gfortran gfortran-13 python3 && rm -rf /var/lib/apt/lists/* --> Using cache 3b36a6031a76a879c0dafdec4b152d62be9fcaced3ed284a5624e923a4807636 --> 3b36a6031a76 [3/3] STEP 4/17: ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 --> Using cache eaa7967e6b11aaa3499d0457a468ec2404b71f10f112a22f5979ccacae567827 --> eaa7967e6b11 [3/3] STEP 5/17: ENV CUDA_CACHE_DISABLE 1 --> Using cache 68911a3b191c2101850c9bfb95c6ee87e89cc5b964985d024db48b6698e9fcc3 --> 68911a3b191c [3/3] STEP 6/17: WORKDIR /opt/cp2k --> Using cache 3d11d0e84ea6df1303dee8b8d8fe0e26cd87e9e6388b28940ff32bbaf4ca37f7 --> 3d11d0e84ea6 [3/3] STEP 7/17: COPY --from=build_cp2k /opt/cp2k/spack/spack/opt/spack ./spack/spack/opt/spack --> c1e1b05efeff [3/3] STEP 8/17: COPY --from=build_cp2k /opt/cp2k/install ./install --> 59219a2065fb [3/3] STEP 9/17: COPY --from=build_cp2k /opt/cp2k/tests ./tests --> 0b2099b2cda8 [3/3] STEP 10/17: COPY --from=build_cp2k /opt/cp2k/src/grid/sample_tasks ./src/grid/sample_tasks --> 63cb4b731514 [3/3] STEP 11/17: COPY ./benchmarks/CI ./benchmarks/CI --> e196dab63a42 [3/3] STEP 12/17: COPY --from=build_cp2k /etc/ld.so.conf.d/cp2k.conf /etc/ld.so.conf.d/cp2k.conf --> 1234abdda60e [3/3] STEP 13/17: RUN ldconfig --> c174dc2d1453 [3/3] STEP 14/17: RUN /opt/cp2k/install/bin/launch /opt/cp2k/install/bin/run_tests --keepalive --maxtasks 16 --ompthreads 1 --timeout 400 2>&1 | tee report.log; grep -q '^Status:' report.log || printf "\nSummary: Regression test run failed\nStatus: FAILED\n" | tee -a report.log *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 1 GPU devices: 1 Workers: 8 Timeout [s]: 400 Work base dir: /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: True Flag slow: False Debug: False Binary dir: /opt/cp2k/install/bin CP2K data dir: /opt/cp2k/install/share/cp2k/data VERSION: psmp Flags: omp,libint,fftw3,libxc,libxc_gpu,gauxc,gauxc_mpi,gauxc_onedft,gauxc_host,gauxc_device,gauxc_cuda,skala,elpa,parallel,scalapack,mpi_f08,cosma,ace,deepmd,libxs,libxsmm,dbcsr_acc,plumed2,spglib,openblas,libdftd4,s_dftd3,mctc-lib,tblite,sirius,sirius_dftd3,libvori,libbqb,libtorch,libtorch_cuda,mimic,offload_cuda,spla_gemm_offloading,libvdwxc,hdf5,trexio,libfci,libsmeagol,greenx,openpmd,libGint,libwignernj ------------------------------------------------------------------------ Copying test files ... done Skipping QMMM/QS/regtest-mpi 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-dlaf because its requirements are not satisfied. Skipping QS/regtest-dlaf-2 because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Skipping QS/regtest-gauxc-gradients because its requirements are not satisfied. Launched 556 test directories and 8 worker... >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/kpoint_smearing_unittest kpoint_smearing_unittest - OK ( 5.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/kpoint_smearing_unittest (1 of 556) done in 5.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/cell_opt_utils_unittest cell_opt_utils_unittest - OK ( 5.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/cell_opt_utils_unittest (2 of 556) done in 5.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/hfx_pair_list_methods_unittest hfx_pair_list_methods_unittest - OK ( 5.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/hfx_pair_list_methods_unittest (3 of 556) done in 5.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/cell_types_unittest cell_types_unittest - OK ( 5.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/cell_types_unittest (4 of 556) done in 5.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/kpoint_lattice_fft_unittest kpoint_lattice_fft_unittest - OK ( 5.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/kpoint_lattice_fft_unittest (5 of 556) done in 5.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/grid_unittest grid_unittest - OK ( 6.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/grid_unittest (6 of 556) done in 6.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/dbt_unittest dbt_unittest - OK ( 7.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/dbt_unittest (7 of 556) done in 7.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 7.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/dbt_tas_unittest (8 of 556) done in 7.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/topology_wilson_unittest topology_wilson_unittest - OK ( 2.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/topology_wilson_unittest (9 of 556) done in 2.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/topology_symmetry_unittest topology_symmetry_unittest - OK ( 3.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/topology_symmetry_unittest (10 of 556) done in 3.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/topology_curvature_unittest topology_curvature_unittest - OK ( 3.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/topology_curvature_unittest (11 of 556) done in 3.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/topology_snapshot_unittest topology_snapshot_unittest - OK ( 3.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/topology_snapshot_unittest (12 of 556) done in 3.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_ot_minimizer_unittest qs_ot_minimizer_unittest - OK ( 3.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_ot_minimizer_unittest (13 of 556) done in 3.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/low_rank_preconditioner_unittest low_rank_preconditioner_unittest - OK ( 3.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/low_rank_preconditioner_unittest (14 of 556) done in 3.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/kpsym_unittest kpsym_unittest - OK ( 5.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/kpsym_unittest (15 of 556) done in 5.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/wannier90_projections_unittest wannier90_projections_unittest - OK ( 5.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/wannier90_projections_unittest (16 of 556) done in 5.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/gemm_square_unittest gemm_square_unittest - OK ( 2.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/gemm_square_unittest (17 of 556) done in 2.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 2.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/memory_utilities_unittest (18 of 556) done in 2.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/ot_covariant_preconditioner_unittest ot_covariant_preconditioner_unittest - OK ( 4.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/ot_covariant_preconditioner_unittest (19 of 556) done in 4.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/cp_fm_diag_utils_unittest cp_fm_diag_utils_unittest - OK ( 2.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/cp_fm_diag_utils_unittest (20 of 556) done in 2.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/orbital_transformation_matrices_unittest orbital_transformation_matrices_unittest - OK ( 3.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/orbital_transformation_matrices_unittest (21 of 556) done in 3.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/message_passing_thread_unittest message_passing_thread_unittest - OK ( 4.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/message_passing_thread_unittest (22 of 556) done in 4.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/nequip_unittest nequip_unittest - OK ( 6.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/nequip_unittest (23 of 556) done in 6.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 4.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/parallel_rng_types_unittest (24 of 556) done in 4.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 12.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/libcp2k_unittest (25 of 556) done in 12.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_charge_mixing_unittest qs_charge_mixing_unittest - OK ( 4.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_charge_mixing_unittest (26 of 556) done in 4.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/atom_upf_unittest atom_upf_unittest - OK ( 4.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/atom_upf_unittest (27 of 556) done in 4.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/upf_projector_integrals_unittest upf_projector_integrals_unittest - OK ( 5.25 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/upf_projector_integrals_unittest (28 of 556) done in 5.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/upf_local_integrals_unittest upf_local_integrals_unittest - OK ( 4.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/upf_local_integrals_unittest (29 of 556) done in 4.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/xc_semilocal_unittest xc_semilocal_unittest - OK ( 7.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/xc_semilocal_unittest (30 of 556) done in 7.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/gx_ac_unittest (31 of 556) done in 0.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/gapw_unittest gapw_unittest - OK ( 4.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/gapw_unittest (32 of 556) done in 4.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_fod_unittest qs_fod_unittest - OK ( 2.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_fod_unittest (33 of 556) done in 2.65 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_active_space_utils_unittest qs_active_space_utils_unittest - OK ( 2.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_active_space_utils_unittest (34 of 556) done in 2.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_ot_complex_ref_unittest qs_ot_complex_ref_unittest - OK ( 4.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/qs_ot_complex_ref_unittest (35 of 556) done in 4.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/quadratic_pseudospectrum_unittest quadratic_pseudospectrum_unittest - OK ( 4.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/quadratic_pseudospectrum_unittest (36 of 556) done in 4.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/pw_unittest pw_unittest - OK ( 4.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/pw_unittest (37 of 556) done in 4.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/kubo_unittest kubo_unittest - OK ( 2.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/kubo_unittest (38 of 556) done in 2.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-cuda H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:E_total -0.968225755 OK ( 3.91 sec) H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:M072 0.000369089979 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-cuda (39 of 556) done in 3.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-deepmd deepmd_water.inp -17.26675259 OK ( 2.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-deepmd (40 of 556) done in 2.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-openpmd H2O-geo-ot-lumo-all-openpmd.inp -17.11058846 OK ( 4.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-openpmd (41 of 556) done in 4.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/spectral_localizer_unittest spectral_localizer_unittest - OK ( 10.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/UNIT/spectral_localizer_unittest (42 of 556) done in 10.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-libgint H1.inp -0.3703799953 OK ( 6.49 sec) H2O-HFX-6.inp -98.48394326 OK ( 9.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-libgint (43 of 556) done in 16.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-cuda H2_NATIVE_SKALA_GAPW_AE_ATOM_COMPOSITE.inp:E_total -0.9213926975 OK ( 3.84 sec) H2_NATIVE_SKALA_GAPW_AE_ATOM_COMPOSITE.inp:M072 0.00173941961 OK H2_NATIVE_SKALA_GPW_GTH_KP_INV_STRESS.inp:E_total -0.8088615522 OK ( 2.71 sec) H2_NATIVE_SKALA_GPW_GTH_KP_INV_STRESS.inp:M072 0.00211956969 OK H2_NATIVE_SKALA_GPW_GTH_KP_INV_STRESS.inp:M031 -20638.31741 OK H2_NATIVE_SKALA_GPW_GTH_KP_SYM_STRESS.inp:E_total -0.8088615522 OK ( 3.01 sec) H2_NATIVE_SKALA_GPW_GTH_KP_SYM_STRESS.inp:M072 0.00211957617 OK H2_NATIVE_SKALA_GPW_GTH_KP_SYM_STRESS.inp:M031 -20638.31741 OK H2_NATIVE_SKALA_GPW_KP_INV_STRESS.inp -1.60776544 OK ( 3.92 sec) H2_NATIVE_SKALA_GPW_KP_SYM_STRESS.inp -1.60776544 OK ( 2.62 sec) H2_NATIVE_SKALA_GPW_KP_SPGLIB_STRESS.inp -1.60776544 OK ( 2.44 sec) H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp:E_total -0.9337866586 OK ( 3.26 sec) H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp:M072 0.000789590974 OK H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp:M031 -6165.826676 OK H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp:E_total -0.9337866586 OK ( 2.11 sec) H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp:M072 0.000789590974 OK H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp:M031 -6165.826676 OK H2_NATIVE_SKALA_GAPW_GPWTYPE_KP_INV_STRESS.inp:E_total -0.8088615522 OK ( 2.29 sec) H2_NATIVE_SKALA_GAPW_GPWTYPE_KP_INV_STRESS.inp:M072 0.00211956969 OK H2_NATIVE_SKALA_GAPW_GPWTYPE_KP_INV_STRESS.inp:M031 -20638.31741 OK H2_NATIVE_SKALA_GAPW_GPWTYPE_KP_SYM_STRESS.inp:E_total -0.8088615522 OK ( 2.31 sec) H2_NATIVE_SKALA_GAPW_GPWTYPE_KP_SYM_STRESS.inp:M072 0.00211957617 OK H2_NATIVE_SKALA_GAPW_GPWTYPE_KP_SYM_STRESS.inp:M031 -20638.31741 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-cuda (44 of 556) done in 28.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.27 sec) Ag.inp -5315.691187 OK ( 0.41 sec) Al.inp -242.8152325 OK ( 0.33 sec) Am.inp -30427.7928 OK ( 0.44 sec) Ar.inp -526.6944468 OK ( 0.30 sec) As.inp -2260.822277 OK ( 0.38 sec) At.inp -21838.16713 OK ( 0.30 sec) Au.inp -19017.20379 OK ( 0.31 sec) Ba.inp -8135.267023 OK ( 0.27 sec) Be.inp -12.02866675 OK ( 0.23 sec) Bi.inp -21538.49206 OK ( 0.39 sec) B.inp -24.64299612 OK ( 0.35 sec) Bk.inp -29092.10294 OK ( 0.36 sec) Br.inp -2573.230345 OK ( 0.31 sec) Ca.inp -36.62434872 OK ( 0.34 sec) Cd.inp -4755.162251 OK ( 0.32 sec) Ce.inp -7580.953296 OK ( 0.36 sec) Cf.inp -32945.089 OK ( 0.25 sec) C.inp -37.80045348 OK ( 0.39 sec) Cl.inp -12.014422 OK ( 0.34 sec) Cm.inp -32145.5875 OK ( 0.39 sec) Co.inp -1380.064009 OK ( 0.37 sec) Cr.inp -1048.280115 OK ( 0.42 sec) Cs.inp -7783.852859 OK ( 0.43 sec) Cu.inp -1660.94758 OK ( 0.45 sec) Dy.inp -12424.35925 OK ( 0.40 sec) Er.inp -13365.37635 OK ( 0.36 sec) Es.inp -28975.41815 OK ( 0.31 sec) Eu.inp -11038.90094 OK ( 0.37 sec) Fe.inp -1269.185907 OK ( 0.30 sec) F.inp -24.15593024 OK ( 0.31 sec) Fm.inp -31274.34582 OK ( 0.36 sec) Fr.inp -24256.5335 OK ( 0.36 sec) Ga.inp -141.3051365 OK ( 0.24 sec) Gd.inp -10382.68767 OK ( 0.31 sec) Ge.inp -2076.605271 OK ( 0.36 sec) He.inp -2.855160426 OK ( 0.24 sec) Hf.inp -14315.15786 OK ( 0.26 sec) Hg.inp -18489.96942 OK ( 0.44 sec) H.inp -0.4576486485 OK ( 0.26 sec) Ho.inp -12061.46364 OK ( 0.33 sec) I.inp -6277.337938 OK ( 0.25 sec) In.inp -5742.002592 OK ( 0.37 sec) Ir.inp -16809.39285 OK ( 0.38 sec) K.inp -599.8947678 OK ( 0.29 sec) Kr.inp -1202.23854 OK ( 0.25 sec) La.inp -8907.178393 OK ( 0.24 sec) Li.inp -7.448964316 OK ( 0.24 sec) Lr.inp -33560.76145 OK ( 0.30 sec) Lu.inp -13847.75484 OK ( 0.29 sec) Md.inp -32034.92039 OK ( 0.30 sec) Mg.inp -199.838236 OK ( 0.24 sec) Mn.inp -1148.426746 OK ( 0.29 sec) Mo.inp -7.280764062 OK ( 0.25 sec) Na.inp -162.1643619 OK ( 0.49 sec) Nb.inp -3788.706945 OK ( 0.30 sec) Nd.inp -9285.360557 OK ( 0.39 sec) Ne.inp -128.7412924 OK ( 0.36 sec) Ni.inp -1507.584369 OK ( 0.35 sec) N.inp -54.32439274 OK ( 0.28 sec) No.inp -32781.06299 OK ( 0.28 sec) Np.inp -26324.22702 OK ( 0.23 sec) O.inp -74.91645222 OK ( 0.25 sec) Os.inp -16293.59374 OK ( 0.34 sec) Pa.inp -25009.63765 OK ( 0.31 sec) Pb.inp -19523.62004 OK ( 0.39 sec) Pd.inp -4937.941494 OK ( 0.42 sec) P.inp -341.0254221 OK ( 0.49 sec) Pm.inp -9651.249736 OK ( 0.32 sec) Po.inp -20670.5023 OK ( 0.29 sec) Pr.inp -8895.9693 OK ( 0.28 sec) Pt.inp -16995.85582 OK ( 0.28 sec) Pu.inp -27028.45989 OK ( 0.40 sec) Ra.inp -14723.1044 OK ( 0.26 sec) Rb.inp -2936.319637 OK ( 0.37 sec) Re.inp -15779.78313 OK ( 0.28 sec) Rh.inp -4682.99153 OK ( 0.25 sec) Rn.inp -21819.77638 OK ( 0.35 sec) Ru.inp -4438.88236 OK ( 0.31 sec) Sb.inp -6310.230408 OK ( 0.30 sec) Sc.inp -758.6652874 OK ( 0.30 sec) Se.inp -2401.12096 OK ( 0.34 sec) Si.inp -289.360567 OK ( 0.30 sec) S.inp -398.0932977 OK ( 0.32 sec) Sm.inp -10038.12256 OK ( 0.42 sec) Sn.inp -6019.814832 OK ( 0.33 sec) Sr.inp -3129.388219 OK ( 0.28 sec) Ta.inp -14795.4749 OK ( 0.30 sec) Tb.inp -11229.64912 OK ( 0.29 sec) Tc.inp -4206.714144 OK ( 0.25 sec) Te.inp -6614.277191 OK ( 0.34 sec) Th.inp -24362.66531 OK ( 0.36 sec) Ti.inp -849.0698698 OK ( 0.28 sec) Tl.inp -18964.98039 OK ( 0.25 sec) Tm.inp -12943.67323 OK ( 0.40 sec) U.inp -25598.13038 OK ( 0.40 sec) V.inp -941.6606751 OK ( 0.24 sec) W.inp -15283.01803 OK ( 0.31 sec) Xe.inp -5307.534782 OK ( 0.26 sec) Yb.inp -13395.79405 OK ( 0.29 sec) Y.inp -3333.557346 OK ( 0.26 sec) Zn.inp -1699.535304 OK ( 0.24 sec) Zr.inp -3536.662608 OK ( 0.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/ATOM/regtest-1 (45 of 556) done in 33.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.36 sec) AgCl.inp -8.656105615 OK ( 0.32 sec) Al2O3.inp -12.29539878 OK ( 0.33 sec) Al2S3.inp -12.5374185 OK ( 0.34 sec) AlCl3.inp -14.2835809 OK ( 0.26 sec) AlF3.inp -13.06788596 OK ( 0.32 sec) AlH3.inp -3.106412075 OK ( 0.35 sec) AlN.inp -4.141534847 OK ( 0.40 sec) As4.inp -9.880813017 OK ( 0.34 sec) As4S4.inp -22.87205746 OK ( 0.66 sec) AsCl3.inp -15.43580398 OK ( 0.37 sec) AsCl6-.inp -29.81804828 OK ( 0.35 sec) AsH3.inp -4.126678762 OK ( 0.38 sec) Au2.inp -9.655921646 OK ( 0.38 sec) Au3-.inp -16.0688074 OK ( 0.35 sec) AuCl.inp -9.158110105 OK ( 0.37 sec) AuCl3.inp -17.72438631 OK ( 0.40 sec) B2H6.inp -5.980523221 OK ( 0.43 sec) B3N3H6.inp -16.38964391 OK ( 0.40 sec) B4H4.inp -7.188707797 OK ( 0.35 sec) BaF.inp -4.43964478 OK ( 0.32 sec) BaF2.inp -8.500688056 OK ( 0.31 sec) BaH2.inp -1.779303536 OK ( 0.33 sec) BaO.inp -3.948400164 OK ( 0.35 sec) BaS.inp -4.014587342 OK ( 0.32 sec) Be2F4.inp -17.35783996 OK ( 0.32 sec) Be2H4.inp -4.020034711 OK ( 0.32 sec) Be4.inp -3.044968672 OK ( 0.29 sec) BeC2H6.inp -8.345348532 OK ( 0.30 sec) BeF2O2H4.inp -17.40541152 OK ( 0.30 sec) BeH2.inp -1.982493715 OK ( 0.30 sec) BeS.inp -4.064521786 OK ( 0.29 sec) BF3.inp -13.08398342 OK ( 0.29 sec) BH3.inp -2.99198191 OK ( 0.34 sec) BH3CO.inp -8.393510446 OK ( 0.35 sec) BH3NH3.inp -7.612903825 OK ( 0.32 sec) BiCl6-.inp -29.88025576 OK ( 0.29 sec) BiF.inp -6.319637756 OK ( 0.30 sec) BiF3.inp -14.22808929 OK ( 0.30 sec) BiH3.inp -4.310727187 OK ( 0.33 sec) BiO2.inp -8.976030369 OK ( 0.37 sec) Br2.inp -7.305471219 OK ( 0.30 sec) BrCl.inp -7.933305517 OK ( 0.30 sec) BrO4-.inp -18.1438955 OK ( 0.30 sec) C2H2.inp -5.277118305 OK ( 0.36 sec) C2H3N.inp -8.708577737 OK ( 0.39 sec) C2H4.inp -6.423890202 OK ( 0.29 sec) C2H6.inp -7.582009082 OK ( 0.34 sec) C4H4.inp -10.46894372 OK ( 0.33 sec) C6H6.inp -15.95636304 OK ( 0.33 sec) CaCl2.inp -9.385169245 OK ( 0.45 sec) CaF2.inp -8.491955648 OK ( 0.44 sec) CaH2.inp -1.807855056 OK ( 0.39 sec) CdF2.inp -8.668661447 OK ( 0.39 sec) CdMe2.inp -8.400756962 OK ( 0.41 sec) CF4.inp -17.58734142 OK ( 0.39 sec) CH2O.inp -6.465899467 OK ( 0.35 sec) CH2O2.inp -9.656800663 OK ( 0.40 sec) CH3N.inp -6.689209711 OK ( 0.40 sec) CH3OH.inp -7.59482975 OK ( 0.36 sec) CH4.inp -4.357850871 OK ( 0.35 sec) Cl2.inp -8.551100291 OK ( 0.40 sec) ClF.inp -8.095206533 OK ( 0.48 sec) ClF3.inp -15.7987664 OK ( 0.35 sec) CO.inp -5.345596051 OK ( 0.35 sec) CO2.inp -8.690387504 OK ( 0.31 sec) CoCl3.inp -16.59410031 OK ( 0.36 sec) CoF2.inp -11.54744324 OK ( 0.32 sec) CoF3.inp -15.40794823 OK ( 0.33 sec) CrCl3.inp -15.13271028 OK ( 0.36 sec) CrCO6.inp -34.5761695 OK ( 0.38 sec) CrF3.inp -14.00451624 OK ( 0.42 sec) CrO3.inp -12.14640481 OK ( 0.37 sec) CS2.inp -8.592940346 OK ( 0.37 sec) CsF.inp -4.419960884 OK ( 0.38 sec) CsH.inp -1.063894629 OK ( 0.38 sec) CsO.inp -3.73767445 OK ( 0.36 sec) Cu2.inp -9.04996647 OK ( 0.37 sec) Cu2O.inp -12.32438778 OK ( 0.44 sec) Cu2S.inp -12.4221824 OK ( 0.35 sec) CuCl.inp -8.869718148 OK ( 0.36 sec) CuCN.inp -9.578391375 OK ( 0.35 sec) CuF.inp -8.449431919 OK ( 0.35 sec) CuH.inp -5.132478991 OK ( 0.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-m1 (46 of 556) done in 29.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.27 sec) MgCl2.inp -9.392185995 OK ( 0.25 sec) MgF.inp -4.613693406 OK ( 0.24 sec) MgF2.inp -8.645705675 OK ( 0.24 sec) MgH2.inp -1.912928207 OK ( 0.34 sec) MnF2.inp -10.55941379 OK ( 0.27 sec) MnO.inp -5.860765651 OK ( 0.25 sec) MnO2.inp -9.256742514 OK ( 0.29 sec) MnO3F.inp -16.68435911 OK ( 0.27 sec) MnO4-.inp -17.54195827 OK ( 0.28 sec) MnS.inp -5.927588246 OK ( 0.26 sec) MoCO6.inp -34.62984594 OK ( 0.27 sec) MoF3.inp -13.93667354 OK ( 0.26 sec) MoH.inp -2.594110357 OK ( 0.27 sec) MoO2.inp -8.770567595 OK ( 0.26 sec) MoO3.inp -12.15282653 OK ( 0.28 sec) N2.inp -5.781576296 OK ( 0.27 sec) N2H2.inp -6.878742352 OK ( 0.35 sec) N2H4.inp -8.019588617 OK ( 0.31 sec) N4.inp -11.52978573 OK ( 0.32 sec) Na2O.inp -4.16835528 OK ( 0.32 sec) Na2S.inp -4.200485931 OK ( 0.33 sec) Na3N.inp -4.296003567 OK ( 0.40 sec) Na3P.inp -3.615997303 OK ( 0.34 sec) NaCl.inp -4.748895885 OK ( 0.32 sec) NaF.inp -4.410575606 OK ( 0.31 sec) NaH.inp -1.020505637 OK ( 0.28 sec) NbF3.inp -13.47945414 OK ( 0.25 sec) NbO.inp -5.016625981 OK ( 0.25 sec) NbO2.inp -8.318356431 OK ( 0.28 sec) NbO2F.inp -12.24306143 OK ( 0.28 sec) NF3.inp -14.42165224 OK ( 0.26 sec) NH3.inp -4.573559477 OK ( 0.31 sec) NH4F.inp -9.002414998 OK ( 0.29 sec) NiCl2.inp -12.54409984 OK ( 0.30 sec) NiCO4.inp -25.45727309 OK ( 0.26 sec) NiF2.inp -11.72439306 OK ( 0.28 sec) NiF3.inp -15.6461536 OK ( 0.27 sec) NiO.inp -7.111157404 OK ( 0.27 sec) NiS.inp -7.175456346 OK ( 0.27 sec) OF2.inp -10.87932702 OK ( 0.26 sec) OsCO5.inp -30.07986306 OK ( 0.26 sec) OsO2.inp -9.598556425 OK ( 0.31 sec) OsO3.inp -12.96206395 OK ( 0.33 sec) OsO4.inp -16.31898419 OK ( 0.35 sec) OsOF5.inp -26.04980911 OK ( 0.35 sec) P2.inp -4.742227328 OK ( 0.30 sec) PbF3.inp -13.99270027 OK ( 0.35 sec) PbH4.inp -4.71178263 OK ( 0.34 sec) PbO.inp -5.619868993 OK ( 0.34 sec) PbO2.inp -8.79035177 OK ( 0.36 sec) PdCO4.inp -25.57081422 OK ( 0.34 sec) PdF.inp -7.938379429 OK ( 0.30 sec) PdO2.inp -10.44545656 OK ( 0.26 sec) PF3.inp -14.04568251 OK ( 0.26 sec) PF5.inp -21.83858772 OK ( 0.24 sec) PH3.inp -4.100332254 OK ( 0.26 sec) PLi3.inp -3.486076999 OK ( 0.25 sec) PtCO4.inp -25.71682795 OK ( 0.27 sec) PtO.inp -7.355280342 OK ( 0.25 sec) PtO2.inp -10.64484082 OK ( 0.26 sec) RbF.inp -4.351287738 OK ( 0.25 sec) RbH.inp -1.004375511 OK ( 0.25 sec) RbO.inp -3.628295806 OK ( 0.25 sec) ReH.inp -3.282312805 OK ( 0.25 sec) ReO.inp -6.026263145 OK ( 0.25 sec) ReO2.inp -9.393111543 OK ( 0.24 sec) ReO3.inp -12.73387315 OK ( 0.26 sec) ReO3F.inp -16.77291174 OK ( 0.27 sec) RhF.inp -7.650334799 OK ( 0.24 sec) RhF4.inp -19.36967113 OK ( 0.27 sec) RhF6.inp -27.25185138 OK ( 0.26 sec) RhO.inp -6.979141996 OK ( 0.25 sec) RuCO5.inp -30.29811076 OK ( 0.24 sec) RuF.inp -7.062978907 OK ( 0.23 sec) RuO.inp -6.424292147 OK ( 0.23 sec) RuO2.inp -9.841781632 OK ( 0.24 sec) RuO4.inp -16.44658402 OK ( 0.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-m3 (47 of 556) done in 21.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.28 sec) S5.inp -16.27446853 OK ( 0.27 sec) SbCl6-.inp -29.94137833 OK ( 0.27 sec) SbF.inp -6.379006322 OK ( 0.28 sec) SbF3.inp -14.27170662 OK ( 0.25 sec) SbH3.inp -4.311311563 OK ( 0.25 sec) SbO2.inp -9.012729854 OK ( 0.25 sec) ScCl3.inp -14.14482158 OK ( 0.24 sec) ScF3.inp -12.9695743 OK ( 0.24 sec) ScH3.inp -3.007556259 OK ( 0.24 sec) ScO.inp -4.374475829 OK ( 0.24 sec) Se8.inp -26.18477064 OK ( 0.36 sec) SeH2.inp -4.339622909 OK ( 0.36 sec) SeO.inp -6.446075974 OK ( 0.32 sec) SeO2.inp -9.723109944 OK ( 0.33 sec) SF2.inp -10.90552871 OK ( 0.35 sec) SF4.inp -18.66519814 OK ( 0.33 sec) SF6.inp -26.38166868 OK ( 0.32 sec) SiCl4.inp -19.0830335 OK ( 0.33 sec) SiF4.inp -17.36211137 OK ( 0.33 sec) SiH4.inp -4.095031345 OK ( 0.31 sec) SiO2.inp -8.284352192 OK ( 0.33 sec) SiS2.inp -8.371990036 OK ( 0.29 sec) SnF3.inp -13.93960795 OK ( 0.28 sec) SnH4.inp -4.676043058 OK ( 0.26 sec) SnO.inp -5.572611669 OK ( 0.31 sec) SnO2.inp -8.759791868 OK ( 0.33 sec) SrF.inp -4.458069909 OK ( 0.34 sec) SrF2.inp -8.500002816 OK ( 0.35 sec) SrH2.inp -1.782507741 OK ( 0.36 sec) SrO.inp -3.941307304 OK ( 0.35 sec) SrS.inp -4.010532015 OK ( 0.36 sec) TaF.inp -5.709030875 OK ( 0.33 sec) TaF3.inp -13.60116457 OK ( 0.34 sec) TaO2F.inp -12.29335022 OK ( 0.32 sec) Tc2O7.inp -28.52672408 OK ( 0.32 sec) TcO.inp -5.891748033 OK ( 0.30 sec) TcO3F.inp -16.55213878 OK ( 0.32 sec) TeF3.inp -14.68730354 OK ( 0.31 sec) TeH2.inp -4.262667262 OK ( 0.31 sec) TeO.inp -6.30446823 OK ( 0.29 sec) TeO2.inp -9.559796494 OK ( 0.32 sec) TiCl4.inp -18.96727086 OK ( 0.34 sec) TiCO4.inp -23.06285992 OK ( 0.33 sec) TiF3.inp -13.48535363 OK ( 0.32 sec) TiF4.inp -17.50181446 OK ( 0.33 sec) TiH4.inp -4.039361046 OK ( 0.35 sec) TiO.inp -4.766038462 OK ( 0.31 sec) TiO2.inp -8.196609444 OK ( 0.29 sec) TiS2.inp -8.278087397 OK ( 0.31 sec) TlCl.inp -6.197776656 OK ( 0.31 sec) TlCl3.inp -14.73857272 OK ( 0.33 sec) TlH.inp -2.412520136 OK ( 0.31 sec) TlH3.inp -3.477675459 OK ( 0.33 sec) TlO.inp -5.05567113 OK ( 0.33 sec) VH5.inp -4.723625919 OK ( 0.33 sec) VO.inp -5.02348527 OK ( 0.31 sec) VOF3.inp -16.91659417 OK ( 0.31 sec) WCO6.inp -34.89602029 OK ( 0.33 sec) WF3.inp -14.2231714 OK ( 0.33 sec) WH.inp -2.875185233 OK ( 0.34 sec) WO.inp -5.716593969 OK ( 0.38 sec) WO2.inp -9.083343814 OK ( 0.34 sec) WO3.inp -12.47595054 OK ( 0.30 sec) XeF2.inp -11.66165246 OK ( 0.33 sec) XeF4.inp -19.41968132 OK ( 0.32 sec) XeOF4.inp -22.69838737 OK ( 0.39 sec) YF.inp -5.086907324 OK ( 0.36 sec) YF3.inp -12.98296312 OK ( 0.38 sec) YO.inp -4.448124159 OK ( 0.35 sec) ZnCl2.inp -9.468954219 OK ( 0.37 sec) ZnF2.inp -8.664635271 OK ( 0.36 sec) ZnH2.inp -2.045940206 OK ( 0.36 sec) ZnMe2.inp -8.387596065 OK ( 0.32 sec) ZrF.inp -5.413869626 OK ( 0.31 sec) ZrF3.inp -13.51472072 OK ( 0.32 sec) ZrO.inp -4.814646247 OK ( 0.36 sec) ZrO2.inp -8.204712147 OK ( 0.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-m4 (48 of 556) done in 24.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.82 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.91 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.81 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 2.05 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.54 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.30 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.12 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.27 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.30 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.86 sec) uo2_nvt.inp -14.81239534 OK ( 0.72 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.76 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.59 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.81 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.86 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.83 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.29 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.42 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.44 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.33 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.25 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.53 sec) uo2_shell_nve_shnose.inp -118.4865994 OK ( 1.87 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.51 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.55 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.31 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.41 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.41 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.34 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.99 sec) uo2_shell_npe_2res.inp -118.447611 OK ( 1.92 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.81 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.73 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.81 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.76 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.79 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.57 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.41 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.87 sec) uo2_shell_nve_dsc.inp -117.6744199 OK ( 1.97 sec) uo2_shell_npt_dsc.inp -118.0682329 OK ( 4.86 sec) uo2_shell_nve_zbl.inp -118.4823057 OK ( 1.91 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.84 sec) UO2-4x4x4-core-forces.inp 5.001118e-12 OK ( 1.27 sec) UO2-4x4x4-core-shell-debug.inp 2.521452e-06 OK ( 1.64 sec) UO2-4x4x4-shell-forces.inp 9.710383e-12 OK ( 1.25 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.24 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.62 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.69 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.52 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.48 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.53 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.58 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.60 sec) uo2_rhombo_spme.inp -2.420650986 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-7-1 (49 of 556) done in 79.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 10.09 sec) h2o_dip13.inp 0.1490383186 OK ( 4.02 sec) h2o_dip13b.inp 0.1516718316 OK ( 5.02 sec) h2o_dip13c.inp 0.1686271948 OK ( 7.27 sec) h2o_dip14.inp 0.8157458226 OK ( 9.20 sec) h2o_dip15.inp 0.1769969798 OK ( 7.25 sec) h2o_dip15b.inp 0.1532607085 OK ( 7.63 sec) h2o_dip16.inp 0.1571280933 OK ( 4.20 sec) h2o_dip16b.inp 0.1312796511 OK ( 6.63 sec) h2o_dip17.inp 0.1057790503 OK ( 5.34 sec) h2o_dip18.inp 0.1642328389 OK ( 6.03 sec) h2o_dip19.inp 0.1320112225 OK ( 7.66 sec) h2o_dip20.inp 0.2606203972 OK ( 4.18 sec) h2o_dip21.inp 0.176823912 OK ( 4.23 sec) h2o_dip22.inp 0.1352091642 OK ( 5.10 sec) h2o_dip23.inp 0.2926687791 OK ( 4.05 sec) h2o_dip24.inp 0.1434167247 OK ( 6.18 sec) h2o_dip25.inp 0.1490383186 OK ( 4.13 sec) h2o_dip26.inp 0.8571829439 OK ( 11.65 sec) h2o_dip27.inp 0.8535842331 OK ( 14.09 sec) h2o_dip28.inp 0.8448106301 OK ( 17.90 sec) h2o_dip32.inp 0.7482232589 OK ( 13.28 sec) h2o_dip35.inp 0.1522249946 OK ( 6.17 sec) h2o_dip36.inp 0.1522250782 OK ( 13.06 sec) h2o_dip37.inp 0.1477315733 OK ( 13.49 sec) h2o_dip38.inp -0.1578915708 OK ( 30.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-5 (50 of 556) done in 228.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 2.19 sec) H+.TI.inp 0.01842623371 OK ( 1.91 sec) He2H-.inp -0.6421958451 OK ( 2.16 sec) H+-bloechl.inp 0.01842328533 OK ( 1.64 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 1.60 sec) He2H-bloechl.inp -0.3399844872 OK ( 1.23 sec) H2O-bloechl.inp -17.15579834 OK ( 4.03 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 3.41 sec) H2O-bloechl-force-ortho.inp - OK ( 4.46 sec) H2O-bloechl-force-nonortho.inp - OK ( 4.40 sec) H2O-bloechl-nonortho.inp - OK ( 2.55 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 2.86 sec) CN.inp:S2_estimate 0.751382 OK ( 1.80 sec) CN.inp:M041 1 OK rsgrid-dist-1.inp -1.71460241 OK ( 3.25 sec) 2H2O_bsse.inp -0.000221 OK ( 5.37 sec) 2H2O_bsse_r.inp -0.000221 OK ( 3.18 sec) 3H2O_bsse.inp -1.271011 OK ( 18.77 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 23.60 sec) OH-H2O-bsse.inp -0.112213 OK ( 14.37 sec) H2O-langevin-1.inp -17.14549194 OK ( 2.59 sec) H2O-langevin-2.inp -17.14566019 OK ( 2.03 sec) H2O-ref-1.inp -17.14023455 OK ( 2.61 sec) H2O-ref-2.inp -17.14023456 OK ( 2.23 sec) H2O-ata.inp -17.14619635 OK ( 2.66 sec) H-ROKS.inp -0.4743734409 OK ( 3.11 sec) N-ROKS.inp -9.728618982 OK ( 2.97 sec) O2-ROKS.inp -31.8628925 OK ( 9.60 sec) H+solv1.inp -0.1046040392 OK ( 3.77 sec) H2O-solv.inp -14.76967242 OK ( 5.47 sec) H2O-solv2.inp -14.76967242 OK ( 5.08 sec) H2O-xc_none.inp -13.34544294 OK ( 6.17 sec) dynamics.inp -15.53408184 OK ( 2.59 sec) rsgrid-dist-2.inp -17.15213125 OK ( 4.82 sec) rsgrid-dist-3.inp -16.167039 OK ( 2.79 sec) dynamics-2.inp -17.19699428 OK ( 3.23 sec) ghost_overlap.inp -17.10554013 OK ( 2.67 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 2.10 sec) NO2-mulliken.inp 1 OK ( 3.81 sec) NO2-lowdin.inp 1 OK ( 3.68 sec) NO2-lowdin-kp.inp 1 OK ( 7.03 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 2.96 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 5.90 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 13.24 sec) CeO2.inp -64.41562845 OK ( 11.95 sec) O2-UKS-mixing.inp -31.86541677 OK ( 3.65 sec) multiple_potential_files.inp -1.149208232 OK ( 4.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-3 (51 of 556) done in 225.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-2 HF-nlcc.inp - OK ( 4.69 sec) HF-admm-nlcc.inp - OK ( 10.05 sec) h2o_p1.inp 16.14046237 OK ( 11.94 sec) h2o_p2.inp 19.29156379 OK ( 11.29 sec) h2o_p3.inp 0.7349600772 OK ( 10.33 sec) h2o_p4.inp 0.7133228481 OK ( 11.58 sec) h2o_p5.inp 21.01133768 OK ( 12.45 sec) HF-ec1.inp - OK ( 9.14 sec) HF-ec2.inp - OK ( 8.79 sec) HF-ec3.inp - OK ( 6.71 sec) HF-ec4.inp - OK ( 12.34 sec) HF-ec5.inp - OK ( 13.41 sec) HF-ec6.inp - OK ( 12.11 sec) HF-ec7.inp - OK ( 8.24 sec) HF-uf1.inp - OK ( 14.95 sec) h2o-admm-gapw-stress-debug-1.inp - OK ( 25.66 sec) h2o-admm-gapw-pbe-stress-debug-1.inp - OK ( 24.83 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M011 -21.23234042 OK ( 9.10 sec) h2o-admm-gapw-pbe-fine-full-stress-1.inp:M031 -230293.7462 OK O2-admmq-gapw-open-shell-accurate-stress.inp:M031 2681.485948 OK ( 22.38 sec) O2-admmq-gapw-open-shell-accurate-stress.inp:S2_estimate 2.024699 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-2 (52 of 556) done in 239.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 2.68 sec) H2O-6.inp -17.14603642 OK ( 2.23 sec) H2-geo-1.inp -1.108239731 OK ( 5.47 sec) H2-geo-2.inp -1.123652437 OK ( 4.17 sec) H2-geo-3.inp -1.123652335 OK ( 4.32 sec) H2-geo-4.inp -1.091085736 OK ( 9.08 sec) H2-geo-5.inp -1.151548651 OK ( 12.24 sec) Cu.inp -64.51883503 OK ( 3.71 sec) H2O-debug-1.inp -8.120845918 OK ( 5.32 sec) H2O-debug-2.inp -16.00183627 OK ( 3.35 sec) H2O-debug-3.inp -15.74262975 OK ( 2.25 sec) H2O-debug-4.inp -15.74262975 OK ( 2.92 sec) H2O-debug-5.inp -0.5351298661 OK ( 4.76 sec) H2O-debug-6.inp -0.5351259941 OK ( 8.75 sec) H2O-debug-7.inp:E_total -34.0112205 OK ( 8.27 sec) H2O-debug-7.inp:Molecular_moment_x -0.649054 OK H2O-debug-8.inp -0.4829712308 OK ( 5.94 sec) C2H4-meta.inp -14.34745108 OK ( 3.95 sec) test-pdb.inp -115.7799696 OK ( 3.96 sec) H2O+SC.inp - OK ( 4.93 sec) spin_restraint.inp -4.638751145 OK ( 7.22 sec) H2O-meta_g.inp -17.16168354 OK ( 7.36 sec) H2O-meta_hydro.inp -77.65379786 OK ( 9.51 sec) H2O-7.inp -17.14737299 OK ( 9.05 sec) H2O_wavelet_free.inp -16.59417145 OK ( 13.89 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 14.71 sec) H2O_wavelet_XY.inp -16.58705135 OK ( 11.88 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 12.49 sec) H2O_wavelet_YZ.inp -16.58705135 OK ( 13.99 sec) NO2-EFG-1.inp 0.289520635 OK ( 2.44 sec) H2O-8.inp -16.99998002 OK ( 2.34 sec) H2O-9.inp -17.16151289 OK ( 5.15 sec) H.inp -0.4034550831 OK ( 2.67 sec) basis_none_1.inp -17.10979009 OK ( 11.09 sec) basis_none_2.inp -17.1109803 OK ( 3.84 sec) cell-1.inp -21.04965572 OK ( 6.01 sec) cell-2.inp -21.04980251 OK ( 5.77 sec) He3_multi_ddapc.inp -7.583748827 OK ( 9.55 sec) N.inp -9.739199222 OK ( 11.77 sec) N_notfixedMM.inp -9.739199222 OK ( 9.65 sec) h2o-otdiag.inp -17.09951347 OK ( 2.90 sec) h2o-otdiag-irac.inp -17.10802757 OK ( 3.34 sec) h2o-diag.inp -16.10105776 OK ( 1.71 sec) h2o-diag-sub.inp -17.10796281 OK ( 2.71 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 2.74 sec) H2O-extpot.inp -17.14000272 OK ( 7.05 sec) H-extpot.inp 0.3675831492 OK ( 2.13 sec) H2O-analytic_vee.inp -17.16508983 OK ( 7.81 sec) H2O-read_cube.inp -17.16506959 OK ( 7.48 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 8.35 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 5.06 sec) H2O-gapw.inp -17.13880432 OK ( 5.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-4 (53 of 556) done in 325.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-p-efield H2O-field-gopt.inp -17.10019431 OK ( 6.09 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 6.90 sec) H2O-field.inp -16.55393362 OK ( 1.92 sec) H2O-field-lsd.inp -16.54297492 OK ( 2.56 sec) H2O-field-list.inp -17.11009746 OK ( 31.86 sec) H2O-field-file.inp -17.11009746 OK ( 33.69 sec) HF-field.inp -24.70767796 OK ( 7.54 sec) HF-field-gopt.inp -24.70327142 OK ( 21.68 sec) HF-field-debug.inp - OK ( 38.85 sec) HF-dfilter-debug.inp - OK ( 18.85 sec) HF-dfield-gopt.inp -24.70417206 OK ( 18.63 sec) HF-dfield.inp -24.7040434 OK ( 9.59 sec) HF-dfield-debug.inp - OK ( 23.30 sec) HF-loc-field.inp -24.70412191 OK ( 7.88 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 25.48 sec) HF-loc-field-debug.inp - OK ( 18.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-p-efield (54 of 556) done in 273.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.34 sec) FeCO5.inp -30.21332664 OK ( 0.35 sec) FeF2.inp -10.8998279 OK ( 0.30 sec) FeF3.inp -14.93281772 OK ( 0.31 sec) FeO.inp -6.353508318 OK ( 0.34 sec) Ferrocen.inp -29.90096908 OK ( 0.68 sec) GaCl.inp -5.511320847 OK ( 0.33 sec) GaCl3.inp -14.19720564 OK ( 0.36 sec) GaF.inp -5.104905001 OK ( 0.29 sec) GaF2.inp -8.993759412 OK ( 0.30 sec) GaH3.inp -2.972103902 OK ( 0.31 sec) GaO.inp -4.420472481 OK ( 0.31 sec) GeCl4.inp -19.30695689 OK ( 0.31 sec) GeF3.inp -13.61805273 OK ( 0.28 sec) GeF4.inp -17.5502147 OK ( 0.27 sec) GeH4.inp -4.345057438 OK ( 0.29 sec) GeO.inp -5.249916206 OK ( 0.29 sec) GeO2.inp -8.469995747 OK ( 0.28 sec) H2.inp -1.150083294 OK ( 0.28 sec) H2CO3.inp -13.04513493 OK ( 0.28 sec) H2O.inp -4.365738496 OK ( 0.27 sec) H2O2.inp -7.564973739 OK ( 0.26 sec) H2SO4.inp -17.37065109 OK ( 0.28 sec) H3PO4.inp -17.16479871 OK ( 0.32 sec) HBr.inp -4.210688744 OK ( 0.27 sec) HCBr3.inp -13.60199938 OK ( 0.28 sec) HCl.inp -4.842721013 OK ( 0.27 sec) HCN.inp -5.576306015 OK ( 0.25 sec) HCP.inp -5.004362846 OK ( 0.29 sec) HF.inp -4.418713621 OK ( 0.29 sec) HfF.inp -5.421926257 OK ( 0.27 sec) HfF3.inp -13.58764143 OK ( 0.25 sec) HfO.inp -4.808601009 OK ( 0.25 sec) HfO2.inp -8.203605108 OK ( 0.25 sec) Hg2Cl2.inp -10.41691958 OK ( 0.24 sec) HgF2.inp -8.640637525 OK ( 0.26 sec) HgMe2.inp -8.408637383 OK ( 0.27 sec) HNC.inp -5.55091594 OK ( 0.27 sec) HNO.inp -6.65546885 OK ( 0.28 sec) HNO2.inp -9.952371505 OK ( 0.28 sec) HNO3.inp -13.23462329 OK ( 0.34 sec) HSH.inp -4.370927596 OK ( 0.36 sec) HSSH.inp -7.628180053 OK ( 0.30 sec) I2.inp -7.030125855 OK ( 0.29 sec) ICl.inp -7.796551323 OK ( 0.30 sec) IH.inp -4.068709464 OK ( 0.35 sec) InCl.inp -5.623225027 OK ( 0.29 sec) InCl3.inp -14.23500389 OK ( 0.38 sec) InH.inp -1.86862794 OK ( 0.34 sec) InH3.inp -2.987994043 OK ( 0.34 sec) InO.inp -4.489317756 OK ( 0.29 sec) IO4-.inp -17.97216477 OK ( 0.40 sec) IrF6.inp -27.27466199 OK ( 0.30 sec) K2S.inp -4.187998134 OK ( 0.31 sec) K3P.inp -3.495781175 OK ( 0.28 sec) KBr.inp -4.126324824 OK ( 0.29 sec) KCl.inp -4.740300823 OK ( 0.30 sec) KF.inp -4.358522443 OK ( 0.28 sec) KH.inp -1.021189465 OK ( 0.29 sec) KI.inp -3.988171031 OK ( 0.29 sec) Li2.inp -0.6815922908 OK ( 0.30 sec) Li2O.inp -4.100563703 OK ( 0.25 sec) Li4C4H12.inp -16.78230316 OK ( 0.29 sec) Li4Cl4.inp -18.91826584 OK ( 0.29 sec) Li4H4.inp -4.26169509 OK ( 0.29 sec) Li8.inp -3.347607548 OK ( 0.38 sec) LiBH4.inp -4.039030651 OK ( 0.32 sec) LiCl.inp -4.72398896 OK ( 0.29 sec) LiF.inp -4.384140977 OK ( 0.33 sec) LiH.inp -0.9940179145 OK ( 0.29 sec) LiSLi.inp -4.152473589 OK ( 0.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-m2 (55 of 556) done in 21.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 16.94 sec) h2o_f22.inp -17.20665852 OK ( 14.73 sec) h2o_f23.inp -16.71305486 OK ( 19.78 sec) h2o_f24.inp -17.20659623 OK ( 24.28 sec) h2o_f26.inp -16.75786294 OK ( 12.42 sec) h2o_f27.inp -16.75663935 OK ( 19.97 sec) h2o_f28.inp -16.74272726 OK ( 12.70 sec) h2o_f29.inp -17.20900691 OK ( 14.25 sec) h2o_f30.inp -17.20340627 OK ( 31.64 sec) h2o_f31.inp -17.21362922 OK ( 30.61 sec) h2o_f32.inp -17.21067863 OK ( 20.93 sec) h2o_f33.inp -16.75717078 OK ( 35.65 sec) h2o_f34.inp -16.75710416 OK ( 25.23 sec) h2o_f35.inp -16.75717078 OK ( 40.14 sec) h2o_f36.inp -16.6827279 OK ( 36.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-3 (56 of 556) done in 355.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-2 Ar_1.inp - OK ( 53.49 sec) Ar_2.inp -1055.791708 OK ( 2.68 sec) Ar_3.inp -1055.305264 OK ( 3.03 sec) Al_1_4.inp -8.279315966 OK ( 13.61 sec) Al_1_4_mp.inp -8.27878773 OK ( 12.18 sec) Al_1_4_mv.inp -8.279161634 OK ( 12.25 sec) H_sym.inp - OK ( 5.90 sec) cc1.inp -45.6476139 OK ( 11.05 sec) cc2.inp -46.0362557 OK ( 10.70 sec) C_bs.inp -11.3448794 OK ( 5.91 sec) C_band1.inp -45.08915811 OK ( 6.30 sec) C_band2.inp -45.08915811 OK ( 5.99 sec) C_band3.inp -45.08903831 OK ( 7.88 sec) ccn1.inp 12.8455 OK ( 4.66 sec) ccn2.inp 12.8456 OK ( 5.05 sec) ccn3.inp 3.7586 OK ( 3.25 sec) ccn4.inp 3.7586 OK ( 3.20 sec) cc2_lri.inp -55.63725191 OK ( 7.96 sec) cc2_lri_kpsym.inp -55.63725191 OK ( 7.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-2 (57 of 556) done in 182.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 11.67 sec) H2_H2O_ec.inp -18.46410863 OK ( 6.94 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 6.98 sec) 2H2O_ecmao.inp -34.08394573 OK ( 9.89 sec) 2H2O_ecmao2.inp -34.45746111 OK ( 7.92 sec) HF_ec_dipole.inp -24.89170604 OK ( 7.40 sec) HF_ec_voronoi.inp -24.89170604 OK ( 8.44 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 9.54 sec) HF_ec_field.inp -24.8908706 OK ( 8.84 sec) H2O_ec_trs4.inp -17.29685308 OK ( 6.18 sec) N2_ec_tc2.inp -19.81476214 OK ( 7.29 sec) H2O_ec_sign.inp -17.29685424 OK ( 7.21 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 6.92 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 8.04 sec) N2_ec.inp -19.90884525 OK ( 9.68 sec) H2O_ec.inp -17.26295379 OK ( 9.21 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131019 OK ( 15.68 sec) H2_H2O_KSKGeH_MO_grad.inp 0.020669291 OK ( 14.48 sec) H2_H2O_LSKGaH_AO_grad.inp 0.242538266 OK ( 7.74 sec) H2_H2O_LSKGaH_MO_grad.inp 0.242562167 OK ( 6.66 sec) H2_H2O_KSKGeH_AO_an.inp 1950429.852 OK ( 24.87 sec) H2_H2O_KSKGeH_MO_an.inp -9061.048453 OK ( 24.83 sec) H2_H2O_LSKGaH_AO_an.inp 1490079.964 OK ( 8.30 sec) H2_H2O_LSKGaH_MO_an.inp 1491078.341 OK ( 12.67 sec) H2O_KSH_MO_an.inp 450118.1373 OK ( 7.82 sec) H2O_KSH_AO_numdiag.inp -24184.97821 OK ( 17.07 sec) N2_ec-hfx.inp -19.81584357 OK ( 8.02 sec) N2_ec-hfx-admm.inp -19.84341749 OK ( 22.58 sec) harris.inp - OK ( 13.50 sec) EXT1.inp - OK ( 10.46 sec) EXT2.inp 1.12631842 OK ( 10.46 sec) EXT3.inp - OK ( 13.06 sec) EXT4.inp - OK ( 15.13 sec) EXT5.inp - OK ( 17.83 sec) EXT6.inp - OK ( 22.24 sec) EXTerror.inp - OK ( 15.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ec (58 of 556) done in 420.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.80 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.67 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.82 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.85 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.91 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 1.04 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.88 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.86 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 1.08 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.86 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.87 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.92 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.91 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 1.03 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 1.09 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 1.26 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.98 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.85 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 1.11 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376017 OK ( 1.23 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369712 OK ( 1.29 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402947 OK ( 1.25 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 2.29 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 1.81 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 1.13 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.80 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.75 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.98 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.76 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.85 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 1.00 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 1.30 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.79 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.75 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.85 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.86 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.97 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.89 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.74 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.88 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.4684754 OK ( 1.26 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.76 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.72 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.84 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 1.02 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 1.29 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.79 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.89 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 3.13 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.98 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.78 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 1.25 sec) UO2-4x4x4-cs-fixd.inp 0.002171441 OK ( 1.37 sec) UO2-4x4x4-cs-fixd-restart.inp 0.006681948 OK ( 1.53 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04097184 OK ( 1.57 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04599766 OK ( 1.23 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-7-2 (59 of 556) done in 64.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-plus_u-kp H2O-rks-diag_kpforce.inp 0.01835237637 OK ( 16.08 sec) H2O-rks-diag_kpforce-mulliken.inp 0.04212677845 OK ( 17.54 sec) H2O-rks-diag_kpforce-lowdin.inp 0.06936381364 OK ( 15.26 sec) H2O-rks-ot_kpforce.inp 0.01777706634 OK ( 12.40 sec) H2O-rks-ot_kpforce-mulliken.inp 0.04212675806 OK ( 8.79 sec) H2O-rks-ot_kpforce-lowdin.inp 0.06936388452 OK ( 10.75 sec) H2O-uks-diag_kpforce.inp 0.01835209327 OK ( 16.59 sec) H2O-uks-diag_kpforce-mulliken.inp 0.04212634663 OK ( 19.01 sec) H2O-uks-diag_kpforce-lowdin.inp 0.06936421705 OK ( 14.86 sec) H2O-uks-ot_kpforce.inp 0.01780942584 OK ( 10.09 sec) H2O-uks-ot_kpforce-mulliken.inp 0.0417621862 OK ( 9.20 sec) H2O-uks-ot_kpforce-lowdin.inp 0.06914004884 OK ( 8.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-plus_u-kp (60 of 556) done in 158.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.40 sec) c_27_CdSb.inp - OK ( 0.35 sec) c_27_Cementite.inp - OK ( 0.33 sec) c_27_CNCl.inp - OK ( 0.32 sec) c_27_Co2Si.inp - OK ( 0.35 sec) c_27_CrB.inp - OK ( 0.39 sec) c_27_Cu3Sb.inp - OK ( 0.33 sec) c_27_CuSbS2.inp - OK ( 0.31 sec) c_27_CuTe.inp - OK ( 0.30 sec) c_27_Fe2C.inp - OK ( 0.27 sec) c_27_FeB.inp - OK ( 0.29 sec) c_27_FeS2.inp - OK ( 0.29 sec) c_27_Ga3Pt5.inp - OK ( 0.29 sec) c_27_GeS.inp - OK ( 0.32 sec) c_27_gPu.inp - OK ( 0.34 sec) c_27_HgCl2.inp - OK ( 0.35 sec) c_27_I2.inp - OK ( 0.35 sec) c_27_KCNS.inp - OK ( 0.39 sec) c_27_MgB2C2.inp - OK ( 0.43 sec) c_27_MgB4.inp - OK ( 0.38 sec) c_27_MnP.inp - OK ( 0.36 sec) c_27_MoPt2.inp - OK ( 0.33 sec) c_27_PbCl2.inp - OK ( 0.36 sec) c_27_PtSn4.inp - OK ( 0.35 sec) c_27_ReSi2.inp - OK ( 0.37 sec) c_27_Sb2O3.inp - OK ( 0.35 sec) c_27_Sb2S3.inp - OK ( 0.34 sec) c_27_sGa.inp - OK ( 0.32 sec) c_27_SnS.inp - OK ( 0.34 sec) c_27_SSi2.inp - OK ( 0.42 sec) c_27_TiO2.inp - OK ( 0.44 sec) c_27_TiS2.inp - OK ( 0.42 sec) c_27_TlF.inp - OK ( 0.38 sec) c_28_aHg.inp - OK ( 0.36 sec) c_28_arsenic.inp - OK ( 0.38 sec) c_28_bPo.inp - OK ( 0.43 sec) c_28_CO.inp - OK ( 0.42 sec) c_28_corundum.inp - OK ( 0.41 sec) c_28_CoU.inp - OK ( 0.38 sec) c_28_CuPt.inp - OK ( 0.30 sec) c_28_Ga4Ni.inp - OK ( 0.33 sec) c_28_NH3.inp - OK ( 0.32 sec) c_28_NiSSb.inp - OK ( 0.39 sec) c_29_Al12W.inp - OK ( 0.37 sec) c_29_aN2.inp - OK ( 0.41 sec) c_29_BC8.inp - OK ( 0.43 sec) c_29_bixbyite.inp - OK ( 0.44 sec) c_29_SC16.inp - OK ( 0.41 sec) c_29_skutterudite.inp - OK ( 0.41 sec) c_2_aPu.inp - OK ( 0.43 sec) c_2_Cf.inp - OK ( 0.40 sec) c_2_P2I4.inp - OK ( 0.41 sec) c_31_aMn.inp - OK ( 0.43 sec) c_31_AsCu3S4.inp - OK ( 0.37 sec) c_31_C3Pu2.inp - OK ( 0.37 sec) c_31_cl16.inp - OK ( 0.36 sec) c_31_Cu5Zn8.inp - OK ( 0.38 sec) c_31_Fe4C.inp - OK ( 0.39 sec) c_31_MgAgAs.inp - OK ( 0.36 sec) c_31_MgSnCu4.inp - OK ( 0.31 sec) c_31_SiF4.inp - OK ( 0.31 sec) c_31_sulvanite.inp - OK ( 0.32 sec) c_31_zincblende.inp - OK ( 0.37 sec) c_32_Ag2O.inp - OK ( 0.34 sec) c_32_aPo.inp - OK ( 0.32 sec) c_32_aReO3.inp - OK ( 0.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-3 (61 of 556) done in 23.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-bse TDA_H2O_PBE_G0W0.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 14.66 sec) TDA_H2O_PBE_G0W0.inp:M113 0.014 OK TDA_H2O_PBE_evGW0.inp:BSE_1st_excit_ener_TDA 8.23 OK ( 16.70 sec) TDA_H2O_PBE_evGW0.inp:M113 0.015 OK TDA_H2O_PBE_evGW.inp:BSE_1st_excit_ener_TDA 8.7822 OK ( 17.04 sec) TDA_H2O_PBE_evGW.inp:M113 0.016 OK BSE_H2O_PBE_G0W0.inp:BSE_1st_excit_ener 7.7251 OK ( 15.28 sec) BSE_H2O_PBE_G0W0.inp:M114 0.014 OK BSE_H2O_PBE_evGW0.inp:BSE_1st_excit_ener 8.1873 OK ( 21.19 sec) BSE_H2O_PBE_evGW0.inp:M114 0.015 OK BSE_H2O_PBE_evGW.inp:BSE_1st_excit_ener 8.7418 OK ( 20.74 sec) BSE_H2O_PBE_evGW.inp:M114 0.016 OK TDA_H2O_PBE_G0W0_NTOs.inp 0.01984 OK ( 16.97 sec) BSE_H2O_PBE_G0W0_NTOs.inp 0.01164 OK ( 14.49 sec) TDA_H2O_PBE_G0W0_EXC_DESCR.inp 1.829 OK ( 14.17 sec) BSE_H2O_PBE_G0W0_EXC_DESCR.inp 1.8258 OK ( 25.33 sec) BSE_H2O_PBE_evGW0_RPA_screening.inp 17.5569 OK ( 18.31 sec) BSE_H2O_PBE_evGW0_TDHF_screening.inp 6.4894 OK ( 25.33 sec) BSE_H2O_PBE_evGW0_custom_screening.inp 14.9539 OK ( 26.36 sec) BSE_H2O_PBE_evGW0_spectra.inp:M124 25.3491 OK ( 17.89 sec) BSE_H2O_PBE_evGW0_spectra.inp:M125 0.7005 OK TDA_H2O_PBE_G0W0_ITERDIAG.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 17.36 sec) TDA_H2O_PBE_G0W0_ITERDIAG.inp:M113 0.014 OK BSE_H2O_PBE_G0W0_ITERDIAG_MK.inp:BSE_1st_excit_ener 7.7251 OK ( 17.67 sec) BSE_H2O_PBE_G0W0_ITERDIAG_MK.inp:M114 0.014 OK BSE_H2O_PBE_G0W0_bsenv-GW.inp:BSE_1st_excit_ener 8.0046 OK ( 22.53 sec) BSE_H2O_PBE_G0W0_bsenv-GW.inp:M114 0.014 OK TDA_H2O_PBE_G0W0_bsenv-GW_ITERDIAG.inp:BSE_1st_excit_ener_TDA 8.0482 OK ( 18.16 sec) TDA_H2O_PBE_G0W0_bsenv-GW_ITERDIAG.inp:M113 0.015 OK TDA_H2O_PBE_UKS_KS_bsenv-GW.inp:BSE_1st_excit_ener_UKS -1.7514 OK ( 25.06 sec) TDA_H2O_PBE_UKS_KS_bsenv-GW.inp:BSE_2nd_excit_ener_UKS -0.7794 OK TDA_H2O_PBE_UKS_KS_bsenv-GW.inp:BSE_osc_str_n11_UKS 0.191 OK BSE_H2O_PBE_G0W0_ITERDIAG_OS.inp:BSE_1st_excit_ener 7.7251 OK ( 16.41 sec) BSE_H2O_PBE_G0W0_ITERDIAG_OS.inp:M114 0.014 OK TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp 16.975 OK ( 6.52 sec) TDA_H2_PBE_UKS_KS.inp:BSE_1st_excit_ener_UKS 0.5127 OK ( 9.37 sec) TDA_H2_PBE_UKS_KS.inp:BSE_2nd_excit_ener_UKS 6.2622 OK TDA_H2_PBE_UKS_KS.inp:BSE_osc_str_n2_UKS 0.295 OK ABBA_H2_PBE_UKS_G0W0.inp:BSE_1st_excit_ener_UKS_ABBA 10.5924 OK ( 10.25 sec) ABBA_H2_PBE_UKS_G0W0.inp:BSE_2nd_excit_ener_UKS_ABBA 15.8565 OK ABBA_H2_PBE_UKS_G0W0.inp:BSE_osc_str_n2_UKS_ABBA 0.589 OK ABBA_H2_PBE_UKS_G0W0.inp:BSE_ampl_n2_UKS_ABBA 0.7132 OK TDA_O2_PBE_UKS_G0W0.inp:BSE_1st_excit_ener_UKS 5.6071 OK ( 9.63 sec) TDA_O2_PBE_UKS_G0W0.inp:BSE_2nd_excit_ener_UKS 5.6071 OK ABBA_O2_PBE_UKS_G0W0.inp:BSE_1st_excit_ener_UKS_ABBA 5.5517 OK ( 11.57 sec) ABBA_O2_PBE_UKS_G0W0.inp:BSE_2nd_excit_ener_UKS_ABBA 5.5517 OK TDA_O2_PBE_UKS_G0W0_CUTOFF.inp:BSE_1st_excit_ener_UKS 5.6185 OK ( 11.32 sec) TDA_O2_PBE_UKS_G0W0_CUTOFF.inp:BSE_2nd_excit_ener_UKS 5.6185 OK TDA_O2_PBE_UKS_G0W0_CUTOFF_CORR_ALL.inp:BSE_1st_excit_ener_UKS 5.6185 OK ( 9.94 sec) TDA_O2_PBE_UKS_G0W0_CUTOFF_CORR_ALL.inp:BSE_2nd_excit_ener_UKS 5.6185 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-bse (62 of 556) done in 450.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 5.58 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 5.44 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 3.53 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 4.31 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 4.47 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 7.31 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 6.21 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 6.35 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 5.01 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 5.97 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 7.35 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 8.56 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 8.25 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 8.03 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 7.78 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 22.38 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 15.51 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 5.50 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 5.33 sec) si8-smearing-rtp-dens.inp -31.02204084 OK ( 7.50 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97736204 OK ( 7.69 sec) H2O-dens-restart.inp -17.17842705 OK ( 1.88 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 2.67 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 2.57 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 2.47 sec) si8-smearing-rtp-dens-restart.inp -31.00986804 OK ( 3.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-5 (63 of 556) done in 171.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.40 sec) c_8_Fe2P.inp - OK ( 0.38 sec) c_8_gSe.inp - OK ( 0.37 sec) c_8_Ni3S2.inp - OK ( 0.35 sec) c_9_LiNbO3.inp - OK ( 0.28 sec) c_9_moissanite.inp - OK ( 0.27 sec) c_9_NiS.inp - OK ( 0.25 sec) c_s24_CrCl3.inp - OK ( 0.26 sec) G_C1.inp - OK ( 0.26 sec) G_C2h.inp - OK ( 0.26 sec) G_C2.inp - OK ( 0.26 sec) G_C2v.inp - OK ( 0.25 sec) G_C3h.inp - OK ( 0.25 sec) G_C3.inp - OK ( 0.25 sec) G_C3v.inp - OK ( 0.24 sec) G_C4h.inp - OK ( 0.23 sec) G_C4.inp - OK ( 0.25 sec) G_C4v.inp - OK ( 0.26 sec) G_C5h.inp - OK ( 0.30 sec) G_C5.inp - OK ( 0.28 sec) G_C5v.inp - OK ( 0.27 sec) G_C6h.inp - OK ( 0.26 sec) G_C6.inp - OK ( 0.25 sec) G_C6v.inp - OK ( 0.26 sec) G_C7h.inp - OK ( 0.25 sec) G_C7.inp - OK ( 0.23 sec) G_C7v.inp - OK ( 0.24 sec) G_C8h.inp - OK ( 0.27 sec) G_C8.inp - OK ( 0.24 sec) G_C8v.inp - OK ( 0.25 sec) G_Ci.inp - OK ( 0.29 sec) G_Cinfv.inp - OK ( 0.26 sec) G_Cs.inp - OK ( 0.27 sec) G_D2d.inp - OK ( 0.23 sec) G_D2h.inp - OK ( 0.25 sec) G_D2.inp - OK ( 0.25 sec) G_D3d.inp - OK ( 0.25 sec) G_D3h.inp - OK ( 0.30 sec) G_D3.inp - OK ( 0.29 sec) G_D4d.inp - OK ( 0.31 sec) G_D4h.inp - OK ( 0.29 sec) G_D4.inp - OK ( 0.24 sec) G_D5d.inp - OK ( 0.25 sec) G_D5h.inp - OK ( 0.27 sec) G_D5.inp - OK ( 0.23 sec) G_D6d.inp - OK ( 0.30 sec) G_D6h.inp - OK ( 0.28 sec) G_D6.inp - OK ( 0.30 sec) G_D7d.inp - OK ( 0.33 sec) G_D7h.inp - OK ( 0.34 sec) G_D7.inp - OK ( 0.35 sec) G_D8d.inp - OK ( 0.32 sec) G_D8h.inp - OK ( 0.27 sec) G_D8.inp - OK ( 0.28 sec) G_Dinfh.inp - OK ( 0.26 sec) G_Ih.inp - OK ( 0.25 sec) G_I.inp - OK ( 0.27 sec) G_Kh.inp - OK ( 0.24 sec) G_Oh.inp - OK ( 0.25 sec) G_O.inp - OK ( 0.28 sec) G_S4.inp - OK ( 0.30 sec) G_S6.inp - OK ( 0.28 sec) G_S8.inp - OK ( 0.24 sec) G_Td.inp - OK ( 0.23 sec) G_Th.inp - OK ( 0.22 sec) G_T.inp - OK ( 0.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-5 (64 of 556) done in 17.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 2.34 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 1.35 sec) geo_opt_cg_fit.inp -35.28242197 OK ( 1.86 sec) geo_opt_cg_gold.inp -35.28242198 OK ( 2.58 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.93 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 5.70 sec) cell_opt_direct_cg_2pnt.inp -35.64408418 OK ( 2.87 sec) cell_opt_direct_cg_gold.inp -35.64408416 OK ( 6.32 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 1.46 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 5.40 sec) cs_geo_opt_cg_2pnt.inp -34.16577572 OK ( 1.97 sec) cs_geo_opt_cg_fit.inp -34.16577576 OK ( 4.21 sec) cs_geo_opt_cg_gold.inp -34.16577575 OK ( 2.67 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.80 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 5.87 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 1.89 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 5.77 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 1.21 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.99 sec) cell_sym_cubic.inp -129.1224791 OK ( 2.77 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 3.72 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 3.89 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 2.91 sec) cell_sym_monoclinic.inp -129.2863704 OK ( 3.42 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 2.93 sec) cell_sym_none.inp -129.2863703 OK ( 2.68 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 2.66 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 2.24 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 3.80 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 2.12 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 3.56 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 2.01 sec) cell_sym_triclinic.inp -129.2863703 OK ( 4.92 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 2.49 sec) cell_opt_constraint_xy.inp:M011 -1210.460826 OK ( 1.76 sec) cell_opt_constraint_xy.inp:Cell_length_a 27.5 OK cell_opt_constraint_xy.inp:Cell_length_b 27.5 OK cell_opt_constraint_z.inp:M011 -1210.524637 OK ( 1.72 sec) cell_opt_constraint_z.inp:Cell_length_c 27.5 OK cell_opt_constraint_c.inp:M011 -1210.524637 OK ( 1.78 sec) cell_opt_constraint_c.inp:Cell_length_c 27.5 OK cell_opt_constraint_ab.inp:M011 -261.4595385 OK ( 1.09 sec) cell_opt_constraint_ab.inp:Cell_length_a 16.5 OK cell_opt_constraint_ab.inp:Cell_length_b 16.5 OK cell_opt_constraint_ax_by_cz.inp:M011 -261.4303064 OK ( 0.57 sec) cell_opt_constraint_ax_by_cz.inp:Cell_length_a 16.5 OK cell_opt_constraint_ax_by_cz.inp:Cell_length_b 16.5 OK cell_opt_constraint_ax_by_cz.inp:Cell_length_c 16.5 OK cell_opt_constraint_2d.inp:M011 -0.3918972714 OK ( 0.31 sec) cell_opt_constraint_2d.inp:Cell_length_c 15 OK cell_opt_constraint_b.inp:M011 -261.4733216 OK ( 0.79 sec) cell_opt_constraint_b.inp:Cell_length_b 16.5 OK cell_opt_constraint_comment.inp:M011 -261.4733216 OK ( 0.65 sec) cell_opt_constraint_comment.inp:Cell_length_b 16.5 OK cell_opt_constraint_quoted.inp:M011 -261.4733216 OK ( 0.63 sec) cell_opt_constraint_quoted.inp:Cell_length_b 16.5 OK cell_opt_constraint_a_keep_angles.inp:M011 -261.4733216 OK ( 0.96 sec) cell_opt_constraint_a_keep_angles.inp:Cell_length_a 16.5 OK cell_opt_constraint_a_keep_angles_rhombo.inp:M011 -19.36900671 OK ( 1.35 sec) cell_opt_constraint_a_keep_angles_rhombo.inp:Cell_length_a 7.703891 OK cell_opt_constraint_a_keep_angles_rhombo.inp:Cell_angle_alpha 60 OK cell_opt_constraint_z_keep_angles_smoke.inp:M011 -77.46655997 OK ( 0.96 sec) cell_opt_constraint_z_keep_angles_smoke.inp:Cell_length_c 11 OK cell_opt_constraint_z_keep_angles_smoke.inp:Cell_angle_alpha 89 OK cell_opt_keep_volume.inp -16.1363392 OK ( 6.70 sec) cell_opt_keep_volume_symmetry.inp -16.1363392 OK ( 3.05 sec) geo_opt_bfgs_inverse.inp -35.28242207 OK ( 0.82 sec) cell_opt_direct_bfgs_inverse.inp -35.64408421 OK ( 1.20 sec) cell_opt_bfgs_inverse_restart_direct.inp -35.64408421 OK ( 0.81 sec) cell_opt_bfgs_inverse_vib.inp 587.912968 OK ( 1.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-opt (65 of 556) done in 128.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.43 sec) c_32_B6Cu.inp - OK ( 0.29 sec) c_32_BaHg11.inp - OK ( 0.32 sec) c_32_bcc.inp - OK ( 0.26 sec) c_32_bcristobalite.inp - OK ( 0.36 sec) c_32_Ca33Ge.inp - OK ( 0.33 sec) c_32_Ca7Ge.inp - OK ( 0.39 sec) c_32_causterite.inp - OK ( 0.34 sec) c_32_cferrite.inp - OK ( 0.57 sec) c_32_Cr23C6.inp - OK ( 0.51 sec) c_32_Cr3Si.inp - OK ( 0.28 sec) c_32_CsCl.inp - OK ( 0.30 sec) c_32_Cu2Mg.inp - OK ( 0.38 sec) c_32_Cu3Au.inp - OK ( 0.26 sec) c_32_diamond.inp - OK ( 0.32 sec) c_32_F3W3C.inp - OK ( 0.40 sec) c_32_fcc.inp - OK ( 0.34 sec) c_32_ferrite.inp - OK ( 0.26 sec) c_32_fluorite.inp - OK ( 0.30 sec) c_32_Ga4Ni3.inp - OK ( 0.31 sec) c_32_hausterite.inp - OK ( 0.28 sec) c_32_Heusler.inp - OK ( 0.34 sec) c_32_hferrite16.inp - OK ( 0.29 sec) c_32_hferrite54.inp - OK ( 0.29 sec) c_32_La2O3.inp - OK ( 0.28 sec) c_32_NaCl.inp - OK ( 0.39 sec) c_32_NbO.inp - OK ( 0.28 sec) c_32_NiTi2.inp - OK ( 0.31 sec) c_32_Pt3O4.inp - OK ( 0.24 sec) c_32_Sb2Tl7.inp - OK ( 0.27 sec) c_32_Si34.inp - OK ( 0.33 sec) c_32_Si46.inp - OK ( 0.31 sec) c_32_spinel.inp - OK ( 0.33 sec) c_32_UB12.inp - OK ( 0.30 sec) c_3_Te.inp - OK ( 0.29 sec) c_4_PbZrO3.inp - OK ( 0.27 sec) c_5_AgAuTe4.inp - OK ( 0.32 sec) c_5_AlCl3.inp - OK ( 0.28 sec) c_5_AsCu3S4.inp - OK ( 0.25 sec) c_5_aSe.inp - OK ( 0.28 sec) c_5_AsGa.inp - OK ( 0.25 sec) c_5_AsK3S4.inp - OK ( 0.26 sec) c_5_Au5Mn2.inp - OK ( 0.24 sec) c_5_AuTe2.inp - OK ( 0.25 sec) c_5_B2Pd5.inp - OK ( 0.25 sec) c_5_bSe.inp - OK ( 0.24 sec) c_5_CdTe.inp - OK ( 0.23 sec) c_5_CeNiC2.inp - OK ( 0.23 sec) c_5_CuO.inp - OK ( 0.25 sec) c_5_FeCaSi2O6.inp - OK ( 0.24 sec) c_5_GeS2.inp - OK ( 0.22 sec) c_5_HgBr2.inp - OK ( 0.24 sec) c_5_KClO3.inp - OK ( 0.25 sec) c_5_NiTi.inp - OK ( 0.24 sec) c_5_O2.inp - OK ( 0.24 sec) c_5_P84.inp - OK ( 0.37 sec) c_5_PdSn2.inp - OK ( 0.27 sec) c_5_Pu.inp - OK ( 0.28 sec) c_5_ZrO2.inp - OK ( 0.27 sec) c_7_AgZn.inp - OK ( 0.27 sec) c_7_BiI3.inp - OK ( 0.26 sec) c_7_cubane.inp - OK ( 0.29 sec) c_7_FeTiO3.inp - OK ( 0.28 sec) c_7_PdAl.inp - OK ( 0.28 sec) c_8_AlF3.inp - OK ( 0.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-4 (66 of 556) done in 19.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.29 sec) c_17_rutile.inp - OK ( 0.25 sec) c_17_sCrFe.inp - OK ( 0.31 sec) c_17_SeTl.inp - OK ( 0.28 sec) c_17_Si2U3.inp - OK ( 0.30 sec) c_17_SiU3.inp - OK ( 0.28 sec) c_17_TCC.inp - OK ( 0.23 sec) c_17_ThH2.inp - OK ( 0.22 sec) c_17_V4Zn5.inp - OK ( 0.23 sec) c_17_zircon.inp - OK ( 0.24 sec) c_1_AsKSe2.inp - OK ( 0.22 sec) c_1_FeS2.inp - OK ( 0.23 sec) c_21_bainite.inp - OK ( 0.23 sec) c_21_bquartz.inp - OK ( 0.23 sec) c_21_CrSi2.inp - OK ( 0.25 sec) c_21_Mg2Ni.inp - OK ( 0.24 sec) c_22_Al5C3N.inp - OK ( 0.25 sec) c_22_bgraphite.inp - OK ( 0.24 sec) c_22_BN.inp - OK ( 0.26 sec) c_22_moissanite4.inp - OK ( 0.25 sec) c_22_moissanite6.inp - OK ( 0.29 sec) c_22_wurzite.inp - OK ( 0.37 sec) c_23_calcite.inp - OK ( 0.32 sec) c_23_Fe2P.inp - OK ( 0.31 sec) c_23_KAgCN2.inp - OK ( 0.33 sec) c_24_aLa.inp - OK ( 0.33 sec) c_24_AlB4Mg.inp - OK ( 0.33 sec) c_24_AlCCr2.inp - OK ( 0.31 sec) c_24_AlN3Ti4.inp - OK ( 0.28 sec) c_24_AsTi.inp - OK ( 0.25 sec) c_24_BNk.inp - OK ( 0.23 sec) c_24_CaCu5.inp - OK ( 0.22 sec) c_24_CaIn2.inp - OK ( 0.26 sec) c_24_CMo.inp - OK ( 0.24 sec) c_24_CoSn.inp - OK ( 0.24 sec) c_24_Ctb.inp - OK ( 0.26 sec) c_24_Cu2Te.inp - OK ( 0.25 sec) c_24_CuS.inp - OK ( 0.30 sec) c_24_graphite.inp - OK ( 0.25 sec) c_24_hcpA3.inp - OK ( 0.26 sec) c_24_idealo.inp - OK ( 0.25 sec) c_24_InNi2.inp - OK ( 0.30 sec) c_24_lavesC14.inp - OK ( 0.27 sec) c_24_lavesC36.inp - OK ( 0.27 sec) c_24_Li3N.inp - OK ( 0.26 sec) c_24_LiBC.inp - OK ( 0.26 sec) c_24_londsalite.inp - OK ( 0.41 sec) c_24_MoS2.inp - OK ( 0.32 sec) c_24_Na3As.inp - OK ( 0.28 sec) c_24_Ni3Sn.inp - OK ( 0.37 sec) c_24_NiAs.inp - OK ( 0.28 sec) c_24_sHex.inp - OK ( 0.28 sec) c_24_tridymite.inp - OK ( 0.28 sec) c_24_W2B5.inp - OK ( 0.28 sec) c_25_AgAuSe.inp - OK ( 0.26 sec) c_25_AlPS4.inp - OK ( 0.27 sec) c_25_BaS3.inp - OK ( 0.35 sec) c_27_aIrV.inp - OK ( 0.30 sec) c_27_aNp.inp - OK ( 0.30 sec) c_27_aS.inp - OK ( 0.35 sec) c_27_aU.inp - OK ( 0.34 sec) c_27_bP.inp - OK ( 0.29 sec) c_27_C3Cr7.inp - OK ( 0.36 sec) c_27_CaCl2.inp - OK ( 0.28 sec) c_27_CaTiO3.inp - OK ( 0.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-2 (67 of 556) done in 18.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.44 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.45 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-excl-G (68 of 556) done in 21.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.47 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.48 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.43 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.42 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.40 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-excl-R (69 of 556) done in 21.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-7 ch2o_gapw_t1.inp - OK ( 12.17 sec) ch2o_gapw_t2.inp - OK ( 11.53 sec) ch2o_gapw_t3.inp - OK ( 20.21 sec) ch2o_gapw_t4.inp - OK ( 31.85 sec) h2o_gapw_t5.inp - OK ( 16.53 sec) h2o_gapw_t6.inp - OK ( 22.23 sec) h2o_gapw_t7.inp - OK ( 52.33 sec) ch2o_gapw_xc_t1.inp - OK ( 18.97 sec) ch2o_gapw_xc_t2.inp - OK ( 24.96 sec) ch2o_gapw_xc_t3.inp - OK ( 24.44 sec) ch2o_gapw_xc_t4.inp - OK ( 30.91 sec) h2o_gapw_xc_t5.inp - OK ( 19.55 sec) h2o_gapw_xc_t6.inp - OK ( 32.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-7 (70 of 556) done in 318.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 3.03 sec) C2H4.inp -13.40496397 OK ( 5.50 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 10.16 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 9.27 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 9.90 sec) He2_none.inp -5.143079554 OK ( 5.15 sec) He2_none_full_all.inp -5.146353192 OK ( 7.71 sec) He2_none_full_single.inp -5.146353217 OK ( 5.86 sec) He2_none_full_inverse.inp -5.146353218 OK ( 6.03 sec) He2_lumos.inp - OK ( 9.00 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 3.35 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 4.25 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 10.93 sec) H2O-geo-pdos.inp -17.11090886 OK ( 7.65 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 6.13 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 8.60 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 5.10 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 5.25 sec) sic_ddapc_rt.inp -13.49667031 OK ( 3.03 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 5.84 sec) H2-BECKE-MD.inp -1.223433532 OK ( 10.87 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 8.50 sec) sic_energy.inp -16.81972555 OK ( 2.17 sec) C2H4-elf.inp -13.40989428 OK ( 3.83 sec) He_a_xyz.inp -2.798929716 OK ( 2.08 sec) He_a_xz.inp -2.798927851 OK ( 1.69 sec) He_a_yz.inp -2.798927851 OK ( 1.65 sec) He_a_xy.inp -2.798927851 OK ( 1.51 sec) He_a_x.inp -2.798929886 OK ( 1.47 sec) He_a_y.inp -2.798929886 OK ( 1.55 sec) He_a_z.inp -2.798929886 OK ( 1.36 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 5.14 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 4.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot (71 of 556) done in 178.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-4 test01.inp:TDDFPT_Check_Energy 0.97637117 OK ( 16.00 sec) test01.inp:TDDFPT_Check_Osc_Strength 0.53186934 OK test02.inp:TDDFPT_Check_Energy 1.021322 OK ( 10.60 sec) test02.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK test03.inp:TDDFPT_Check_Energy 1.021322 OK ( 6.50 sec) test03.inp:TDDFPT_Check_Osc_Strength 0.53343196 OK test04.inp:TDDFPT_Check_Energy 1.0264053 OK ( 16.72 sec) test04.inp:TDDFPT_Check_Osc_Strength 0.53056622 OK test05.inp:TDDFPT_Check_Energy 1.0177158 OK ( 13.86 sec) test05.inp:TDDFPT_Check_Osc_Strength 0.53053109 OK test06.inp:TDDFPT_Check_Energy 1.0204007 OK ( 20.64 sec) test06.inp:TDDFPT_Check_Osc_Strength 0.51211743 OK test07.inp:TDDFPT_Check_Energy 1.0179153 OK ( 11.79 sec) test07.inp:TDDFPT_Check_Osc_Strength 0.55939759 OK test08.inp:TDDFPT_Check_Energy 1.0311984 OK ( 17.81 sec) test08.inp:TDDFPT_Check_Osc_Strength 0.53475506 OK test09.inp:TDDFPT_Check_Energy 1.0123884 OK ( 20.56 sec) test09.inp:TDDFPT_Check_Osc_Strength 0.52674557 OK test10.inp:TDDFPT_Check_Energy 0.9957341 OK ( 15.31 sec) test10.inp:TDDFPT_Check_Osc_Strength 0.54769926 OK test11.inp:TDDFPT_Check_Energy 1.0554085 OK ( 20.59 sec) test11.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK test12.inp:TDDFPT_Check_Energy 1.0505778 OK ( 11.00 sec) test12.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK test13.inp:TDDFPT_Check_Energy 1.0554085 OK ( 12.14 sec) test13.inp:TDDFPT_Check_Osc_Strength 0.53703266 OK test14.inp:TDDFPT_Check_Energy 1.0505778 OK ( 7.36 sec) test14.inp:TDDFPT_Check_Osc_Strength 0.54042715 OK test15.inp:TDDFPT_Check_Energy 1.0923143 OK ( 22.90 sec) test15.inp:TDDFPT_Check_Osc_Strength 0.55908674 OK test16.inp:TDDFPT_Check_Energy 1.0636703 OK ( 10.54 sec) test16.inp:TDDFPT_Check_Osc_Strength 0.58252267 OK test17.inp:TDDFPT_Check_Energy 1.7066865 OK ( 6.38 sec) test17.inp:TDDFPT_Check_Osc_Strength 0.32934345 OK test18.inp:TDDFPT_Check_Energy 1.6966961 OK ( 7.55 sec) test18.inp:TDDFPT_Check_Osc_Strength 0.31946871 OK test19.inp:TDDFPT_Check_Energy 1.2103447 OK ( 10.05 sec) test19.inp:TDDFPT_Check_Osc_Strength 0.45307665 OK test20.inp:TDDFPT_Check_Energy 1.2098298 OK ( 7.33 sec) test20.inp:TDDFPT_Check_Osc_Strength 0.45704679 OK test21.inp:TDDFPT_Check_Energy 1.0552232 OK ( 9.95 sec) test21.inp:TDDFPT_Check_Osc_Strength 0.54227698 OK test22.inp:TDDFPT_Check_Energy 1.0913812 OK ( 11.04 sec) test22.inp:TDDFPT_Check_Osc_Strength 0.5837394 OK test23.inp:TDDFPT_Check_Energy 1.0929558 OK ( 12.48 sec) test23.inp:TDDFPT_Check_Osc_Strength 0.55800647 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-4 (72 of 556) done in 299.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.30 sec) c_10_Al3Ni2.inp - OK ( 0.30 sec) c_10_aSm.inp - OK ( 0.30 sec) c_10_BaPtSb.inp - OK ( 0.35 sec) c_10_bB.inp - OK ( 0.47 sec) c_10_Bi2Te3.inp - OK ( 0.24 sec) c_10_bO2.inp - OK ( 0.22 sec) c_10_CaC6.inp - OK ( 0.35 sec) c_10_caswellsiverite.inp - OK ( 0.39 sec) c_10_Fe7W6.inp - OK ( 0.36 sec) c_10_H3Ho.inp - OK ( 0.38 sec) c_10_hgraphite.inp - OK ( 0.34 sec) c_10_LiNbO3.inp - OK ( 0.27 sec) c_10_Mo2B5.inp - OK ( 0.28 sec) c_10_omega.inp - OK ( 0.29 sec) c_10_WC.inp - OK ( 0.32 sec) c_12_Al2CdS4.inp - OK ( 0.30 sec) c_12_BPO4.inp - OK ( 0.28 sec) c_13_MoNi4.inp - OK ( 0.27 sec) c_13_PdS.inp - OK ( 0.23 sec) c_13_Te4Ti5.inp - OK ( 0.35 sec) c_14_cristaobalite.inp - OK ( 0.34 sec) c_14_keatite.inp - OK ( 0.34 sec) c_14_ST12.inp - OK ( 0.29 sec) c_15_BaS3.inp - OK ( 0.26 sec) c_15_chalcopyrite.inp - OK ( 0.26 sec) c_15_PZT.inp - OK ( 0.24 sec) c_15_stannite.inp - OK ( 0.27 sec) c_17_Al2Cu.inp - OK ( 0.34 sec) c_17_Al3Ti.inp - OK ( 0.33 sec) c_17_Al3Zr.inp - OK ( 0.33 sec) c_17_Al4Ba.inp - OK ( 0.30 sec) c_17_anatase.inp - OK ( 0.29 sec) c_17_aPa.inp - OK ( 0.20 sec) c_17_AsCuSiZr.inp - OK ( 0.23 sec) c_17_AuCu.inp - OK ( 0.29 sec) c_17_B50.inp - OK ( 0.34 sec) c_17_bBeO.inp - OK ( 0.26 sec) c_17_BCT5Si.inp - OK ( 0.33 sec) c_17_bNp.inp - OK ( 0.38 sec) c_17_bSn.inp - OK ( 0.36 sec) c_17_bU.inp - OK ( 0.41 sec) c_17_Cu2Sb.inp - OK ( 0.39 sec) c_17_CuTi3.inp - OK ( 0.39 sec) c_17_Ga2Hf.inp - OK ( 0.42 sec) c_17_gCuTi.inp - OK ( 0.42 sec) c_17_HoCoGa5.inp - OK ( 0.33 sec) c_17_In2S3.inp - OK ( 0.34 sec) c_17_In.inp - OK ( 0.34 sec) c_17_Ir3Si.inp - OK ( 0.34 sec) c_17_Mn12Th.inp - OK ( 0.34 sec) c_17_Mn3O4.inp - OK ( 0.36 sec) c_17_MoB.inp - OK ( 0.41 sec) c_17_MoSi2.inp - OK ( 0.41 sec) c_17_N2.inp - OK ( 0.37 sec) c_17_NbNi8.inp - OK ( 0.38 sec) c_17_NbP.inp - OK ( 0.38 sec) c_17_PbO.inp - OK ( 0.32 sec) c_17_PPr4.inp - OK ( 0.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sym-1 (73 of 556) done in 19.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 2.10 sec) water_3_dist_3.inp 0.001256719512 OK ( 1.81 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.95 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.80 sec) water_massive.inp -6.436711303 OK ( 1.73 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 1.60 sec) acn-3.inp - OK ( 1.19 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.95 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.91 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.86 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.87 sec) ethene_colv3.inp 0.004442206606 OK ( 1.82 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.53 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 1.43 sec) test_pair.inp -0.138093944 OK ( 0.43 sec) test_ub1.inp 3.217393655 OK ( 0.36 sec) test_ub2.inp 2.58076086 OK ( 0.40 sec) mfi.inp 0.4338551681 OK ( 0.70 sec) water_3_dist_inter.inp 0.003135908313 OK ( 1.61 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 1.85 sec) water_3_dist_mix.inp 0.002370362958 OK ( 1.94 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.87 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.79 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.50 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.50 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 1.54 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 1.44 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 0.98 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.02 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.95 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.95 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.02 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 2.05 sec) interface.inp -0.5822429949 OK ( 0.77 sec) interface-2.inp - OK ( 0.55 sec) mfi_geo.inp 0.1229559807 OK ( 0.60 sec) mfi_geo2.inp 0.0119785072 OK ( 0.79 sec) mfi_geo2_extxyz.inp 0.0119785072 OK ( 0.81 sec) mfi_geo3.inp 6.1961e-06 OK ( 0.95 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.69 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.71 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.79 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.76 sec) argon_opt_cell.inp -0.1916266492 OK ( 0.44 sec) argon_opt_cell_ks.inp -0.1707331928 OK ( 0.40 sec) Si_tersoff.inp -4.927863983 OK ( 0.39 sec) nptf_ortho.inp -1.680093647 OK ( 1.37 sec) nptf_ortho_screen.inp -1.680870795 OK ( 1.70 sec) bonded-1.inp 0.00163326996 OK ( 0.47 sec) bonded-2.inp -0.3217066708 OK ( 0.48 sec) ch4legendre.inp 0.0003377303299 OK ( 0.48 sec) bonded-3.inp 0.00168535489 OK ( 0.52 sec) voronoiipz.inp - OK ( 0.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-12 (74 of 556) done in 51.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.18 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.51 sec) nh3-meta-ref.inp - OK ( 0.42 sec) nh3-meta-ref2.inp - OK ( 0.35 sec) nh3-meta-2.inp 0.1036620339 OK ( 1.81 sec) ethene_colv0.inp 0.006463893108 OK ( 1.68 sec) ethene_colv1.inp 0.006465626681 OK ( 1.06 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 1.08 sec) ethene_colv2.inp 0.01767438685 OK ( 0.98 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 1.67 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 1.62 sec) H2O-restraint.inp 0.00160734238 OK ( 0.71 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.83 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.76 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.79 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.74 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.74 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.46 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.47 sec) loop.inp -1.109752142 OK ( 0.48 sec) pentadiene.inp 0.03471293069 OK ( 0.42 sec) cyhex.inp 0.03344674451 OK ( 0.42 sec) cycbut.inp 0.1466999556 OK ( 0.43 sec) H2O-1.inp -0.0001707547128 OK ( 0.88 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.84 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.95 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.75 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.82 sec) h2o2_amber.inp 0.03791021745 OK ( 0.49 sec) gly_amber.inp -0.007347946905 OK ( 0.47 sec) mol_amber.inp -0.00785339124 OK ( 0.40 sec) acn_respa.inp -0.1612282397 OK ( 1.91 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.50 sec) nh3_wat-restraint-fixd-3.inp -0.0060875633 OK ( 0.71 sec) nh3_wat-restraint-fixd-4.inp -0.0060878932 OK ( 0.51 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.58 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.45 sec) ethene_colv1_growth.inp 0.01249987431 OK ( 2.67 sec) ethene_colv1_growth_lim.inp 0.008773092241 OK ( 3.11 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 1.15 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 1.11 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 3.31 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 1.45 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 1.36 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 3.03 sec) H2O-meta-combine.inp 0.001050112567 OK ( 1.16 sec) lewis.inp -25.42349944 OK ( 0.87 sec) test_combine.inp 0.0009719808228 OK ( 2.31 sec) nh3_bfgs_r_inverse.inp -6.37306e-05 OK ( 0.51 sec) nh3_bfgs_inverse.inp -6.37288e-05 OK ( 0.57 sec) nh3_bfgs_inverse_r_direct.inp -6.37306e-05 OK ( 0.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-4 (75 of 556) done in 54.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 2.89 sec) H2O-hfx-2.inp -75.88215405 OK ( 2.24 sec) H2O-hfx-3.inp -75.9481666 OK ( 2.12 sec) CH-hfx-md.inp -38.26470346 OK ( 5.74 sec) CH-hfx-md-2.inp -38.26470346 OK ( 6.07 sec) H2O_pw.inp -3.790936332 OK ( 6.72 sec) H2O_pw_a.inp -3.859607725 OK ( 4.59 sec) H2O_pw_b.inp -1.922514227 OK ( 3.83 sec) 4H2O-disk.inp -303.0074786 OK ( 4.39 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 4.53 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 8.95 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 2.85 sec) H2-hfx-emd.inp -0.7669356591 OK ( 3.02 sec) H2O-hfx-emd.inp -16.87592804 OK ( 10.47 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 6.26 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 6.19 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 2.75 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 7.58 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 6.30 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 6.36 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 7.07 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 7.83 sec) H2-full.inp -8.522369091 OK ( 6.31 sec) H2-ADMM-full.inp -8.855712553 OK ( 6.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx (76 of 556) done in 131.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kg H2_MD.inp -3.154885223 OK ( 9.11 sec) H2_MD-2.inp -3.15488695 OK ( 8.20 sec) H2_MD-3.inp -2.128219668 OK ( 6.66 sec) H2-libxc.inp -3.045353064 OK ( 3.59 sec) H2-libxc-gapw-stress.inp -3.351366612 OK ( 5.56 sec) H2-libxc-gapw_xc-stress.inp -3.041149903 OK ( 1.74 sec) H2-kg-mgga-gapw-stress.inp:M011 -3.351471299 OK ( 4.30 sec) H2-kg-mgga-gapw-stress.inp:M031 -16278.49446 OK H2-kg-mgga-gapw_xc-stress.inp:M011 -3.041202619 OK ( 2.22 sec) H2-kg-mgga-gapw_xc-stress.inp:M031 -135539.2803 OK H2-libxc-ot.inp -3.045353064 OK ( 3.39 sec) H2-libxc-diag.inp -3.045353064 OK ( 2.19 sec) geo-phase-1.inp -2.229629395 OK ( 14.97 sec) geo-phase-2.inp - OK ( 0.35 sec) H2_KG-1.inp -3.085715087 OK ( 2.14 sec) H2_KG-1-gapw-stress.inp -3.101412367 OK ( 2.25 sec) H2_KG-1-gapw_xc-stress.inp -3.079835027 OK ( 2.22 sec) H2_KG-2.inp -3.226997972 OK ( 3.60 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 4.94 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 3.15 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 4.56 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 5.13 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 4.49 sec) H2_H2O_ks.inp -18.13022962 OK ( 5.04 sec) H2_H2O_lsks.inp -18.13022586 OK ( 4.23 sec) H2-none.inp -3.359679575 OK ( 3.87 sec) H2_H2O-vdW.inp -18.14900339 OK ( 5.98 sec) H2_H2O-lri.inp 0.000114577177 OK ( 8.16 sec) H2_H2O-kglri.inp -18.31574301 OK ( 6.22 sec) H2_H2O-kglri-gapw-stress.inp -18.3145282 OK ( 8.79 sec) H2_H2O-kglri-gapw_xc-stress.inp -18.31476866 OK ( 9.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kg (77 of 556) done in 146.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 5.97 sec) h2o_check2.inp 5.8e-07 OK ( 6.19 sec) h2o_dip40.inp - OK ( 12.33 sec) h2o_dip41.inp - OK ( 7.03 sec) h2o_dip42.inp - OK ( 9.07 sec) h2o_dip43.inp - OK ( 6.29 sec) ch2o_dip44.inp - OK ( 5.67 sec) ch2o_dip45.inp - OK ( 8.97 sec) ch2o_dip46.inp - OK ( 13.38 sec) ch2o_dip47.inp - OK ( 10.76 sec) h2o_xc_dip40.inp - OK ( 10.87 sec) h2o_xc_dip41.inp - OK ( 16.06 sec) h2o_xc_dip42.inp - OK ( 13.10 sec) ch2o_xc_dip44.inp - OK ( 9.89 sec) ch2o_xc_dip45.inp - OK ( 12.01 sec) ch2o_xc_dip46.inp - OK ( 14.69 sec) ch2o_xc_dip47.inp - OK ( 18.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-6 (78 of 556) done in 181.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 2.61 sec) si8_broy_stm.inp -30.92831595 OK ( 3.14 sec) si8_broy_wc.inp 1902.19743 OK ( 11.77 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 23.59 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 29.11 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 4.70 sec) si8_modified_broy_dav_t300.inp -30.90686564 OK ( 4.48 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 4.14 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 3.05 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 6.01 sec) si8_broy_std_md.inp -31.06548771 OK ( 7.67 sec) si8_broy_dav_md.inp -31.07283551 OK ( 6.98 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 6.33 sec) si8_broy_ch.inp -30.95911274 OK ( 5.77 sec) mao_1.inp -34.30168602 OK ( 9.07 sec) mao_2.inp -34.30168602 OK ( 8.70 sec) mao_3.inp -34.30168602 OK ( 8.19 sec) mao_4.inp -16.76483187 OK ( 7.54 sec) mao_5.inp -17.15424637 OK ( 3.31 sec) local_energy.inp -34.30165996 OK ( 4.68 sec) local_stress.inp:E_total -31.06560243 OK ( 8.93 sec) local_stress.inp:Cube_Si_effective_charge 4 OK local_stress.inp:Cube_Si_effective_charge 4 OK local_stress.inp:Cube_Si_effective_charge 4 OK local_stress.inp:Cube_Si_effective_charge 4 OK local_stress.inp:Cube_Si_effective_charge 4 OK H2-spline3.inp -1.06464612 OK ( 1.08 sec) h2o_dip_slab.inp:Dipole_z_first 1.657946 OK ( 7.30 sec) h2o_dip_slab.inp:Dipole_z 1.657946 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-8 (79 of 556) done in 178.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 6.54 sec) NO2_lsd.inp -41.80953287 OK ( 9.94 sec) Ar-2.inp -21.04944231 OK ( 6.97 sec) Ar-3.inp -21.04610872 OK ( 8.02 sec) Ar-4.inp -21.0235417 OK ( 7.98 sec) Ar-5.inp -20.99356123 OK ( 5.72 sec) pyridine.inp -57.88808977 OK ( 7.10 sec) Ar-12.inp -20.98454527 OK ( 5.48 sec) Ar-6.inp -63.10192148 OK ( 6.43 sec) Ar-7.inp -63.10192148 OK ( 6.37 sec) Ar-8.inp -63.10192148 OK ( 6.17 sec) Ar-9.inp -63.29915444 OK ( 6.45 sec) Ar-10.inp -63.29916456 OK ( 6.86 sec) Ar-11.inp -63.29916456 OK ( 6.38 sec) Ar-13.inp -21.1988777 OK ( 8.12 sec) K2.inp -0.3765297932 OK ( 7.15 sec) H2.inp:E_total -1.06345575 OK ( 5.46 sec) H2.inp:QS_MO_OCCUPATION_STATS - OK H2O-geoopt.inp -17.15265559 OK ( 8.36 sec) H2O-fixed.inp -17.15247383 OK ( 6.83 sec) h2o_dip_berry.inp 2.916463 OK ( 5.86 sec) h2o_dip_berry_trajectory.inp:Dipole_trajectory_norm 2.038389353 OK ( 7.28 sec) h2o_dip_berry_trajectory.inp:Dipole_trajectory_cell_xx 50.8179012 OK h2o_dip_iso.inp 2.8853975 OK ( 5.67 sec) H2-inpp.inp - OK ( 6.52 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 5.49 sec) core_pp_1.inp -17.06757317 OK ( 6.44 sec) core_pp_2.inp -16.52445511 OK ( 5.58 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 4.46 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 4.69 sec) Ar-fine-1.inp -21.10344502 OK ( 6.04 sec) H2O-none.inp -17.64549062 OK ( 5.83 sec) H2O-noheader.inp -17.64549062 OK ( 5.84 sec) h4.t1.inp -2.092710011 OK ( 6.30 sec) h4.t2.inp -1.169085773 OK ( 6.32 sec) h4.t3.inp -2.027288092 OK ( 6.06 sec) h4.t4.inp 2.205453342 OK ( 6.03 sec) h4.t5.inp -2.092710011 OK ( 6.02 sec) h2.t1.inp -1.136675562 OK ( 12.14 sec) h2.t2.inp -1.136675562 OK ( 14.22 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 20.22 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 7.02 sec) Li2-2-nSCF-EV93.inp:M053 -3.888849127 OK ( 6.84 sec) Li2-2-nSCF-EV93.inp:E_gap_DFT_2 0.05449668078 OK Li2-2-nSCF-EV93.inp:M048 -0.1289939049 OK Ne_debug.inp -34.3345711 OK ( 9.24 sec) ghost_md.inp - OK ( 7.83 sec) hf.inp -19.51410572 OK ( 5.63 sec) He_PBE.inp -1.143985245 OK ( 7.51 sec) h2q.inp:E_total -0.7616221059 OK ( 5.73 sec) h2q.inp:COMMUTATOR_HR_X 4.560125368 OK h2q.inp:COMMUTATOR_HR_Y 5.467444138 OK h2q.inp:COMMUTATOR_HR_Z 4.560125368 OK moldip_voronoi.inp -41.88176215 OK ( 9.56 sec) h2test.inp -1.065313988 OK ( 40.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-1 (80 of 556) done in 379.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.50 sec) c2h4.inp -311.7837339 OK ( 0.46 sec) ch2o.inp -475.5869878 OK ( 0.70 sec) ch4.inp -180.0547149 OK ( 0.44 sec) ch4-restart.inp -180.0547149 OK ( 0.31 sec) h2o.inp -348.5620132 OK ( 0.75 sec) h2o_lsd.inp -348.5620132 OK ( 1.10 sec) h2op.inp -325.3545797 OK ( 0.89 sec) hcn.inp -346.4968612 OK ( 0.47 sec) hf.inp -499.9850666 OK ( 1.44 sec) nh4.inp -256.9896545 OK ( 0.60 sec) st.inp -2068.332961 OK ( 2.18 sec) ch4-ot.inp -180.0547149 OK ( 0.71 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.49 sec) O-ROKS.inp -316.09952 OK ( 0.38 sec) O2-ROKS.inp -641.5694794 OK ( 1.62 sec) NO2-ROKS.inp -746.4119575 OK ( 1.43 sec) c2h4_rm1.inp -306.7650672 OK ( 0.47 sec) h2op_2.inp -329.258434 OK ( 2.39 sec) h2po4.inp -2630.346133 OK ( 2.62 sec) geom.inp -5484.981154 OK ( 15.49 sec) b2h6_pm6.inp -191.2693215 OK ( 0.69 sec) ch2o_pm6.inp -440.2305129 OK ( 0.64 sec) hcn_pm6.inp -314.5286831 OK ( 0.77 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.52 sec) hcl.inp -277.9825332 OK ( 0.36 sec) brcl.inp -421.7043924 OK ( 0.43 sec) sih_x.inp -96.26092844 OK ( 0.42 sec) sih_y.inp -96.26092844 OK ( 0.42 sec) tio.inp -349.2495412 OK ( 0.48 sec) tio_noheader.inp -349.2495412 OK ( 0.44 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.80 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.38 sec) h2o_gks.inp -312.5023836 OK ( 0.39 sec) h2o_gks_p.inp -312.5025523 OK ( 1.14 sec) h2o_gks_e.inp -312.2850627 OK ( 1.24 sec) ice-ewald-mol.inp -2502.02062 OK ( 2.52 sec) ice-ewald-nomol.inp -2502.02062 OK ( 1.72 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 1.48 sec) dimer_atprop.inp -697.0821151 OK ( 1.11 sec) h2o_vib.inp:Vib_freq 1922.908914 OK ( 2.18 sec) h2o_vib.inp:Vib_frc_const 0.1515236112 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest (81 of 556) done in 57.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627757 OK ( 13.40 sec) CH3-BP-MO_NO_DIAG.inp -7.379627757 OK ( 11.48 sec) CH3-BP-CAUCHY.inp -7.379627757 OK ( 12.48 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 8.62 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 10.33 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 5.17 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 17.36 sec) MD-1.inp -8.04251886 OK ( 15.19 sec) H2-geo-ALL.inp -1.155603005 OK ( 16.43 sec) MD-2-ALL.inp -8.053207117 OK ( 23.83 sec) H2-geo-XC.inp -1.152015418 OK ( 24.34 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 8.00 sec) H2O-admm-emd.inp -16.85350733 OK ( 9.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-gapw (82 of 556) done in 176.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mtlr H2plus_reference-wfn.inp - OK ( 4.57 sec) H2plus_mtlr-tensorial.inp:MTLR_U_MINUS_J 4.71024302 OK ( 26.49 sec) H2plus_mtlr-tensorial.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-tensorial-restart.inp:MTLR_U_MINUS_J 4.71024316 OK ( 30.58 sec) H2plus_mtlr-tensorial-restart.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-tensorial-restart.inp:WFN_RESTART_READ - OK H2plus_mtlr-lowdin.inp 4.00927987 OK ( 35.70 sec) H2plus_mtlr-lowdin-reference.inp:MTLR_U_MINUS_J 4.00926114 OK ( 32.54 sec) H2plus_mtlr-lowdin-reference.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-lowdin-reference-reversed.inp:MTLR_U_MINUS_J 4.00926114 OK ( 27.96 sec) H2plus_mtlr-lowdin-reference-reversed.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-lowdin-restart.inp:MTLR_U_MINUS_J 4.00926118 OK ( 22.31 sec) H2plus_mtlr-lowdin-restart.inp:MTLR_REFERENCE_MOS - OK H2plus_mtlr-lowdin-restart.inp:WFN_RESTART_READ - OK H2O_mtlr-lowdin-atomic.inp 1.49390241 OK ( 44.36 sec) H2O_mtlr-lowdin-reference.inp:MTLR_U_MINUS_J 1.49580061 OK ( 28.43 sec) H2O_mtlr-lowdin-reference.inp:MTLR_REFERENCE_MOS - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mtlr (83 of 556) done in 252.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 8.35 sec) Be_GAPW_XC.inp -14.04552748 OK ( 6.32 sec) Be_GAPW_XC_stress.inp -14.04552748 OK ( 6.28 sec) c8_gapw_xc.inp -44.1487233 OK ( 10.47 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 11.04 sec) H2O_allnopaw.inp -17.12295203 OK ( 9.00 sec) h2o_dist.inp -17.1054542 OK ( 7.18 sec) H2O-gapw-xc.inp -17.16011166 OK ( 5.50 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 6.12 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 6.45 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 6.73 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 13.91 sec) H2O_Onopaw.inp -17.10649913 OK ( 10.76 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 8.83 sec) H2S-gapw-gop.inp -11.25677948 OK ( 7.97 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 8.15 sec) H2S-gapw.inp -11.26889654 OK ( 6.54 sec) H2S-gapw-ot.inp -11.03322843 OK ( 7.43 sec) He2-all.inp -5.047349488 OK ( 6.12 sec) He2-all-md.inp -5.053293958 OK ( 11.51 sec) HF_all_voronoi.inp -24.54186567 OK ( 11.29 sec) HF_gapw_TPSS.inp -24.90257877 OK ( 11.86 sec) HF_voronoi.inp -24.76676883 OK ( 13.02 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 6.62 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 7.28 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 6.39 sec) Na_atom.inp -45.82990213 OK ( 6.55 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 8.67 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 15.10 sec) H2O_gpw.inp -17.10712932 OK ( 13.18 sec) Li-ROKS.inp -6.955858204 OK ( 9.48 sec) NO2-ROKS.inp -41.76059266 OK ( 12.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw_xc (84 of 556) done in 287.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 7.19 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 4.87 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 3.11 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 2.66 sec) H2O-ls-rtp.inp -17.08907733 OK ( 4.76 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 1.96 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 2.28 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 4.30 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 2.45 sec) emd-KG.inp -18.11820187 OK ( 7.09 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 4.18 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 3.30 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 12.14 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 41.17 sec) H2O2-emd-overlap-second-deriv.inp 0.901511984 OK ( 26.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ls-rtp (85 of 556) done in 127.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 4.53 sec) c_2.inp -45.68042106 OK ( 7.17 sec) c_3.inp -45.66762356 OK ( 4.12 sec) c_4.inp -45.66762356 OK ( 4.93 sec) c_5.inp -46.02680479 OK ( 2.86 sec) c_6.inp -46.02680479 OK ( 3.12 sec) c_gapw.inp -302.0626071 OK ( 5.13 sec) c_gapwxc.inp -45.66746891 OK ( 5.36 sec) cn_1.inp -49.26750299 OK ( 14.42 sec) c_dos.inp -45.65703654 OK ( 6.40 sec) h_sym_red.inp -4.349166469 OK ( 3.63 sec) h_sym_red_restart.inp -4.349166473 OK ( 1.43 sec) h_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 3.18 sec) h_noncanonical_kpsym.inp:N_special_kpoints 4 OK h_auto_noncanonical_kpsym.inp:E_total -4.349166469 OK ( 3.36 sec) h_auto_noncanonical_kpsym.inp:N_special_kpoints 4 OK h_canonical_kpsym.inp:E_total -4.349166469 OK ( 3.12 sec) h_canonical_kpsym.inp:N_special_kpoints 2 OK h_canonical_cart_kpsym.inp:E_total -4.349166469 OK ( 3.58 sec) h_canonical_cart_kpsym.inp:N_special_kpoints 2 OK h_inv_red.inp -4.349166469 OK ( 3.51 sec) h_ortho_sym_red.inp -2.735922383 OK ( 3.81 sec) h_mono_sym_red.inp -3.151397113 OK ( 3.10 sec) h_hex_c3_gamma_k290.inp:E_total -9.298409411 OK ( 3.38 sec) h_hex_c3_gamma_k290.inp:N_special_kpoints 8 OK h_tetra_c4_sym_red.inp -3.951135019 OK ( 2.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-1 (86 of 556) done in 92.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 3.74 sec) H2O-print.inp -17.13993294 OK ( 5.81 sec) H2O-OT-1.inp -17.13993289 OK ( 2.65 sec) H2O-OT-2.inp -17.13993271 OK ( 3.04 sec) H2O-OT-3.inp -17.14010566 OK ( 5.72 sec) H2O-OT-4.inp -17.13983665 OK ( 1.99 sec) H2O-OT-5.inp -17.1402812 OK ( 1.35 sec) H2-1.inp -0.956353661 OK ( 3.11 sec) H2-2.inp -0.9315904261 OK ( 2.53 sec) H2-3.inp -0.9576445989 OK ( 3.12 sec) Ar-14.inp -20.95260104 OK ( 1.76 sec) Ar-15.inp -20.94915329 OK ( 1.43 sec) Ar-16.inp -20.95260104 OK ( 1.30 sec) Ar-17.inp -20.9491533 OK ( 2.54 sec) Ar-18.inp -20.95260104 OK ( 1.28 sec) Ar-19.inp -20.9491533 OK ( 1.37 sec) Ar-20.inp -20.95260104 OK ( 1.16 sec) Ar-21.inp -20.9491533 OK ( 1.46 sec) H2O-7.inp -16.61131961 OK ( 1.61 sec) H2O-8.inp -16.81101121 OK ( 5.98 sec) H2O-9.inp -16.81101158 OK ( 3.81 sec) H2O-10.inp -16.81101158 OK ( 1.28 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 4.27 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 3.31 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 4.21 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 4.22 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 3.09 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 2.21 sec) H2O-bs_input.inp -17.13993294 OK ( 3.01 sec) H2O-broyden-1.inp -17.16150836 OK ( 4.90 sec) H2O-broyden-2.inp -17.16049548 OK ( 4.65 sec) H2O-inverse_up.inp -17.14017488 OK ( 3.48 sec) H2O-magnetic.inp - OK ( 2.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-1 (87 of 556) done in 97.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 2.85 sec) Ne-LDA-e_range.inp 829.640328 OK ( 1.95 sec) H2O-B3LYP-full.inp 519.822873 OK ( 6.33 sec) H2O-B3LYP-full-restart.inp - OK ( 1.69 sec) H2O-projection-mo.inp - OK ( 11.96 sec) H2O-projection-mo-emd.inp - OK ( 15.81 sec) CO-PBE0.inp 519.471902 OK ( 4.46 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 5.78 sec) H2O-32-ot_solver.inp 500.758683 OK ( 9.43 sec) Ne-pbc-truncated.inp 890.773794 OK ( 4.07 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 4.90 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 4.07 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 4.74 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 4.08 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 13.24 sec) CH3-PBE-uks.inp 265.728203 OK ( 9.52 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.64 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-xastdp (88 of 556) done in 110.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 7.20 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 9.10 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.248 OK 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 16.99 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.622 OK 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.164 OK ( 7.75 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.164 OK ( 10.57 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.197 OK 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.115 OK 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 6.82 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.39 OK ( 36.38 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_occ.inp 10.383 OK ( 24.45 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_virt.inp 10.387 OK ( 51.04 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_occ_virt_smear.inp 10.388 OK ( 28.22 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym.inp 10.39 OK ( 39.03 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF_kpsym_occ_virt_smear.inp 10.388 OK ( 35.79 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.872 OK ( 39.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-scalable-gw (89 of 556) done in 312.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 22.34 sec) h2o_f02.inp -17.00582466 OK ( 16.50 sec) h2o_f03.inp -17.00548875 OK ( 17.99 sec) h2o_f04.inp -17.10675107 OK ( 13.13 sec) h2o_f05.inp -17.09136193 OK ( 10.50 sec) h2o_f06.inp -16.55487975 OK ( 27.12 sec) h2o_f07.inp -17.00806156 OK ( 37.66 sec) h2o_f08.inp -17.12526296 OK ( 19.35 sec) h2o_f09.inp -17.21975281 OK ( 15.20 sec) h2o_f10.inp -17.0295482 OK ( 12.23 sec) h2o_f10b.inp -17.08503578 OK ( 19.09 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 69.30 sec) h2o_statefollow.inp -17.23201552 OK ( 10.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force (90 of 556) done in 291.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 4.18 sec) H2O-rks-otcg.inp 0.008104246208 OK ( 3.43 sec) H2O-uks-diag.inp 0.007082609769 OK ( 4.54 sec) H2O-uks-otcg.inp 0.007082567448 OK ( 6.55 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 3.59 sec) H2O-rks-otcg-mulliken.inp 0.04016161495 OK ( 8.38 sec) H2O-uks-diag-mulliken.inp 0.04340510176 OK ( 5.01 sec) H2O-uks-otcg-mulliken.inp 0.04340807276 OK ( 8.40 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 2.23 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 1.30 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 3.21 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 3.68 sec) H2O-uks-otcg-lowdin_j.inp -17.04455352 OK ( 2.78 sec) H2O-uks-otcg-tensorial.inp -17.0821902 OK ( 7.52 sec) H2O-rks-u_ramping.inp 0.04016322998 OK ( 9.67 sec) H2O-uks-u_ramping.inp 0.04016727343 OK ( 17.88 sec) H2O-rks-u_ramping_reset.inp 0.04016218154 OK ( 11.79 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 17.97 sec) H2O-uks-otcg-tensorial_force.inp 0.0003204718764 OK ( 8.56 sec) H2O-rks-diag-lowdin_force.inp - OK ( 4.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-plus_u (91 of 556) done in 135.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.89 sec) water_3_ddist.inp 0.01243314906 OK ( 1.38 sec) JAC_distr.inp -123.3535437 OK ( 5.72 sec) cf_genpot.inp -0.4377479285 OK ( 0.57 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.53 sec) Si_tersoff.inp -4.410687231 OK ( 0.42 sec) Si_tersoff_2.inp -1.687751308 OK ( 1.70 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.47 sec) C_tersoff.inp -97.15456117 OK ( 0.33 sec) SiH_tersoff.inp -3.433439655 OK ( 0.25 sec) ethene_colv1_g.inp 0.006465626681 OK ( 1.24 sec) ethene_colv2_g.inp 0.01767438685 OK ( 1.91 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 2.40 sec) water_3_ddist_g.inp 0.01243314906 OK ( 1.47 sec) water_3_dist_g.inp -0.000146090953 OK ( 1.50 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 1.74 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 1.41 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 1.58 sec) cubane_15.inp 0.1143720633 OK ( 0.95 sec) cubane_0.inp 0.1143720633 OK ( 0.74 sec) pdb_kind_mass.inp 2 OK ( 0.26 sec) cf_genpot_debug.inp - OK ( 0.35 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.38 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 1.38 sec) argon_ext.inp 0.01844193736 OK ( 0.53 sec) argon_tfunc.inp -0.2201325116 OK ( 0.46 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.34 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.33 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.34 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.52 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.52 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.53 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.52 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.49 sec) tabpot_total.inp -2.196556655 OK ( 0.75 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.68 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.72 sec) tabpot_res-res.inp 2.364469116 OK ( 0.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-6 (92 of 556) done in 39.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-4 h2o_dip40.inp - OK ( 12.81 sec) h2o_dip41.inp - OK ( 6.64 sec) h2o_dip42.inp - OK ( 7.50 sec) ch2o_dip45.inp - OK ( 7.25 sec) ch2o_dip46.inp - OK ( 18.28 sec) ch2o_dip47.inp - OK ( 12.97 sec) ch2o_dip48.inp - OK ( 22.76 sec) h2o_xc_dip40.inp - OK ( 9.31 sec) h2o_xc_dip41.inp - OK ( 13.16 sec) h2o_xc_dip42.inp - OK ( 9.78 sec) ch2o_xc_dip45.inp - OK ( 14.15 sec) ch2o_xc_dip46.inp - OK ( 16.65 sec) ch2o_xc_dip47.inp - OK ( 21.38 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-4 (93 of 556) done in 172.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-1 CH2O_gfn2.inp -7.173729985 OK ( 0.96 sec) N2_gfn2_cp2k_modified_broyden.inp -5.728922613 OK ( 0.28 sec) H2SO4_gfn2.inp -20.53520859 OK ( 1.03 sec) N2_gfn2.inp -5.728922613 OK ( 0.32 sec) N2_gfn2_ot.inp -5.728922613 OK ( 0.57 sec) N2_gfn2_lattice.inp -11.45791031 OK ( 9.17 sec) N2_gfn2_ls.inp -5.728922603 OK ( 0.40 sec) N2_gfn2_uks.inp -5.728922613 OK ( 0.38 sec) N2_gfn2_uks_cp2k_mixer.inp -5.728922613 OK ( 0.44 sec) N2_gfn2_uks_ls_cp2k_mixer.inp -5.728922603 OK ( 0.52 sec) CH2O_gfn2_force.inp 1e-08 OK ( 1.88 sec) Fe2_gfn2_force.inp:M082 - OK ( 0.63 sec) Fe2_gfn2_force.inp:NO_TEXT - OK CH2O_gfn2_uks_force.inp 1e-08 OK ( 4.36 sec) N2_gfn2_uks_force.inp 4e-08 OK ( 1.29 sec) N2_gfn2_uks_cp2k_mixer_force.inp 6e-08 OK ( 2.44 sec) O2_gfn2_uks_force.inp 1e-08 OK ( 1.15 sec) O2_gfn2_uks_ot.inp -7.931965155 OK ( 0.38 sec) O2_gfn2_uks_xyz_ls_cp2k_mixer.inp -7.931965182 OK ( 0.42 sec) O2plus_gfn2_uks_cp2k_mixer.inp -7.272111047 OK ( 0.34 sec) O2plus_gfn2_uks_cp2k_mixer_force.inp 1e-08 OK ( 4.04 sec) CH2O_gfn2_force_cp2k_mixer.inp 1e-08 OK ( 3.92 sec) CH2O_gfn2_stress.inp 2.486e-09 OK ( 1.66 sec) CH2O_gfn2_reference_cli_lone.inp:E_total -7.173729985 OK ( 0.39 sec) CH2O_gfn2_reference_cli_lone.inp:XTB_reference_cli_failed - OK Hg2Cl2_gfn2_force.inp - OK ( 3.85 sec) Si_gfn2_ot_kp.inp:E_total -13.65652361 OK ( 3.50 sec) Si_gfn2_ot_kp.inp:N_special_kpoints 4 OK Si_gfn2_ot_kp_lbfgs_rotation.inp:E_total -13.65468885 OK ( 8.32 sec) Si_gfn2_ot_kp_lbfgs_rotation.inp:N_special_kpoints 1 OK Al_fcc_gfn2_kp_otdiag_smear.inp:E_total -1.194939347 OK ( 3.02 sec) Al_fcc_gfn2_kp_otdiag_smear.inp:Electronic_entropic_energy -0.001187207709 OK Al_fcc_gfn2_kp_otdiag_smear.inp:N_special_kpoints 2 OK Al_fcc_gfn2_kp_otdiag_smear.inp:NO_TEXT - OK Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:E_total -1.194939347 OK ( 2.63 sec) Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:Electronic_entropic_energy -0.001187207709 OK Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:N_special_kpoints 2 OK Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn2_kp_otdiag_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn2_kp_otdiag_covariant.inp:E_total -1.194939347 OK ( 2.06 sec) Al_fcc_gfn2_kp_otdiag_covariant.inp:Electronic_entropic_energy -0.001187207709 OK Al_fcc_gfn2_kp_otdiag_covariant.inp:N_special_kpoints 2 OK Al_fcc_gfn2_kp_otdiag_covariant.inp:NO_TEXT - OK Al_fcc_gfn2_kp_otdiag_covariant.inp:NO_TEXT - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-1 (94 of 556) done in 60.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/ATOM/regtest-pseudo C-HF-q4.inp 7.454122824 OK ( 6.07 sec) C-HF-q4-semi.inp 7.453233043 OK ( 3.43 sec) C-rsPBE-q4-semi.inp 7.373875925 OK ( 3.30 sec) C-rsPBE-q4-num.inp 7.373875972 OK ( 1.54 sec) C-rsPBE-q4-num-herm.inp 7.373876017 OK ( 1.27 sec) H-B3LYP-q1.inp 2.54286334 OK ( 5.80 sec) O-B97-q6.inp 30.48191879 OK ( 4.83 sec) O-PBE0-q6.inp 2038.860298 OK ( 3.56 sec) O_KG.inp 0.09385716531 OK ( 0.29 sec) C_nlcc_1.inp -6.84135038 OK ( 0.29 sec) C_nlcc_2.inp -6.886838337 OK ( 0.44 sec) C_nlcc_3.inp 21.52093802 OK ( 2.82 sec) C_nlcc_4.inp 1463.234696 OK ( 8.68 sec) upf1.inp -5.352864658 OK ( 0.46 sec) upf2.inp -5.36388612 OK ( 0.42 sec) ecp1.inp -5.362932802 OK ( 0.31 sec) ecp2.inp -5.362932802 OK ( 0.33 sec) ecp3.inp -14.88276637 OK ( 0.31 sec) C_basis1.inp -37.74772165 OK ( 0.34 sec) C_basis2.inp -37.72883537 OK ( 0.35 sec) C_basis3.inp -13.92378274 OK ( 0.38 sec) C_grb.inp -5.360945665 OK ( 0.48 sec) C_grb2.inp -5.360945665 OK ( 0.42 sec) Li_NLCC.inp 0.5527955347 OK ( 0.96 sec) Au.inp -136.5833227 OK ( 0.33 sec) H-ECPGTH.inp - OK ( 0.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/ATOM/regtest-pseudo (95 of 556) done in 47.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 2.07 sec) ZrF2-PM6.inp -985.9930664 OK ( 1.45 sec) Hg_cat.inp -17.608732 OK ( 0.56 sec) Hg_dicat.inp 679.8632992 OK ( 0.34 sec) Hg_dicat2.inp 679.8632992 OK ( 0.32 sec) Hg_dicat3.inp 679.8632992 OK ( 0.34 sec) Fe2.inp -841.181107 OK ( 0.71 sec) FeC.inp -545.0581636 OK ( 0.68 sec) FeH_1cat.inp -427.8308881 OK ( 1.14 sec) FeH_7cat.inp -144.3256927 OK ( 0.82 sec) FeH_8cat.inp -46.77363825 OK ( 0.72 sec) FeH_9cat.inp 11798.83944 OK ( 0.29 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.48 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 1.73 sec) CH3Cl2.inp -675.2459016 OK ( 4.11 sec) c2h5cl.inp -567.9566287 OK ( 4.83 sec) sio2.inp -655.2614716 OK ( 2.73 sec) stp1.inp -1789.847133 OK ( 0.37 sec) stp2.inp -1866.81 OK ( 0.48 sec) stp3.inp -1830.577374 OK ( 0.47 sec) stp4.inp -1855.59206 OK ( 0.52 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.54 sec) zn_1w_debug.inp -329.2945494 OK ( 7.50 sec) H2O-32.inp -10178.11028 OK ( 3.08 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 1.45 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.54 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.43 sec) 2h2o_disp3.inp -649.140477 OK ( 0.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-2-2 (96 of 556) done in 41.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-3 bn1.inp 27 OK ( 2.90 sec) ch1.inp:E_total -12.18193778 OK ( 2.38 sec) ch1.inp:S2_estimate 0.787459 OK ch2.inp:E_total -12.18193778 OK ( 1.63 sec) ch2.inp:S2_estimate 0.539058 OK ch3.inp:E_total -12.18193778 OK ( 1.66 sec) ch3.inp:S2_estimate 0.437608 OK cc1.inp -45.38991666 OK ( 8.14 sec) cc2.inp -45.38991685 OK ( 8.61 sec) cc3.inp -45.38991656 OK ( 9.46 sec) cc4.inp -45.38991636 OK ( 8.28 sec) cc5.inp -45.38991636 OK ( 9.91 sec) cc6.inp -45.38991636 OK ( 8.99 sec) cc7.inp:M011 -45.38991636 OK ( 8.59 sec) cc7.inp:gext 0.0700127407 OK cc8.inp:M011 -45.38991636 OK ( 8.85 sec) cc8.inp:gext 0.7099959941 OK cc9.inp -45.2700166 OK ( 4.60 sec) he_kpoint_symmetry_openmp.inp -11.23084552 OK ( 1.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-3 (97 of 556) done in 85.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 18.17 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 29.37 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 18.85 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 91.86 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 14.37 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 11.73 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 20.76 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 16.13 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 11.46 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 13.39 sec) H_H_given_embed.inp -0.4908067895 OK ( 3.31 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 36.60 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 21.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-embed (98 of 556) done in 307.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.45 sec) c2h4.inp -311.7837339 OK ( 0.45 sec) ch2o.inp -475.5869878 OK ( 0.49 sec) ch4.inp -180.0547149 OK ( 0.44 sec) ch4-restart.inp -180.0547149 OK ( 0.32 sec) h2o.inp -348.5620132 OK ( 0.83 sec) h2o_lsd.inp -348.5620132 OK ( 1.88 sec) h2op.inp -325.3545797 OK ( 0.87 sec) hcn.inp -346.4968612 OK ( 0.43 sec) hf.inp -499.9850666 OK ( 1.00 sec) nh4.inp -256.9896545 OK ( 0.55 sec) st.inp -2068.332961 OK ( 1.89 sec) ch4-ot.inp -180.0547149 OK ( 0.61 sec) h2o_lsd-ot.inp -348.5620131 OK ( 3.83 sec) O-ROKS.inp -316.09952 OK ( 0.32 sec) O2-ROKS.inp -641.5694794 OK ( 1.59 sec) NO2-ROKS.inp -746.4119576 OK ( 1.55 sec) hf_z.inp -499.2811363 OK ( 1.56 sec) h2o_meta.inp -12.75886154 OK ( 9.58 sec) H2O-PDDG.inp -327.8774772 OK ( 0.49 sec) b2h6_pm6.inp -191.2693215 OK ( 1.23 sec) ch2o_pm6.inp -440.2305129 OK ( 1.22 sec) hcn_pm6.inp -314.5286831 OK ( 1.22 sec) md.inp -233.396761 OK ( 9.32 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 2.26 sec) hcl.inp -279.2212295 OK ( 8.09 sec) hcl_ot.inp -279.2245648 OK ( 14.39 sec) hcl_z.inp -279.2140302 OK ( 7.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-2-1 (99 of 556) done in 74.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-5 si8_pmix.inp -31.06537866 OK ( 9.38 sec) si8_kerker.inp -31.06508598 OK ( 12.33 sec) si8_pulay.inp -31.06537121 OK ( 3.91 sec) si8_broy.inp -31.06537114 OK ( 4.70 sec) si8_pulay_md.inp -31.06539554 OK ( 14.40 sec) si8_pulay_skip.inp -31.06537122 OK ( 7.24 sec) si8_pulay_reduce.inp -31.06537121 OK ( 5.35 sec) si8_pulay_restore.inp -31.06537121 OK ( 5.72 sec) si8_pulay_inverse.inp -31.06537121 OK ( 5.87 sec) si8_pulay_inv_dbcsr.inp -31.06537121 OK ( 5.81 sec) si8_pulay_off.inp -31.06537121 OK ( 4.92 sec) si8_pmix_nosmear_mocubes.inp -31.06537866 OK ( 10.60 sec) si8_pulay_mocubes.inp -31.06537121 OK ( 5.11 sec) si7c_kerker_test4.inp -32.89224024 OK ( 4.31 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 3.15 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 3.53 sec) si7c_broy_gapw.inp -32.75458171 OK ( 3.49 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 3.95 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 1.43 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 4.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-5 (100 of 556) done in 119.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 3.76 sec) H2_pao_exp.inp -1.16092089 OK ( 11.38 sec) H2_pao_fock.inp -1.160920879 OK ( 9.53 sec) H2_pao_rotinv.inp -1.160920882 OK ( 4.21 sec) H2_pao_gth.inp -1.160920854 OK ( 5.80 sec) H2_pao_equi.inp -1.16092089 OK ( 8.68 sec) H2_pao_MD.inp -1.160856221 OK ( 4.65 sec) H2_pao_exp_checkgrad.inp - OK ( 2.07 sec) H2_pao_fock_checkgrad.inp - OK ( 3.14 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.53 sec) H2_pao_gth_checkgrad.inp - OK ( 5.01 sec) H2_pao_equi_checkgrad.inp - OK ( 2.28 sec) H2_pao_fock_checkforces.inp - OK ( 4.70 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.06 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 2.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pao-1 (101 of 556) done in 74.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-1 Al_fermi.inp -8.172968387 OK ( 3.21 sec) Al-gamma-mermin-smoke.inp:E_total -3.10669579 OK ( 6.95 sec) Al-gamma-mermin-smoke.inp:M095 -0.274610472 OK Al-kpoint-diag-reference.inp -2.903015361 OK ( 2.07 sec) Al-kpoint-otdiag.inp:E_total -2.063934595 OK ( 4.12 sec) Al-kpoint-otdiag.inp:NO_TEXT - OK Al-kpoint-otdiag.inp:NO_TEXT - OK Al-kpoint-otdiag-strict-full-all.inp:E_total -2.171132526 OK ( 8.08 sec) Al-kpoint-otdiag-strict-full-all.inp:NO_TEXT - OK Al-kpoint-otdiag-strict-full-all.inp:NO_TEXT - OK Al-kpoint-otdiag-strict-full-all.inp:NO_TEXT - OK Al-kpoint-mermin-smoke.inp:E_total -2.903015358 OK ( 3.96 sec) Al-kpoint-mermin-smoke.inp:M072 4.28755691e-11 OK Al-kpoint-mermin-smoke.inp:M031 -103113803.4 OK Al-kpoint-mermin-fermi-low-rank.inp:E_total -2.171129072 OK ( 8.44 sec) Al-kpoint-mermin-fermi-low-rank.inp:NO_TEXT - OK Al-kpoint-mermin-fermi-low-rank.inp:NO_TEXT - OK Al-kpoint-mermin-covariant.inp:E_total -2.975637282 OK ( 5.88 sec) Al-kpoint-mermin-covariant.inp:NO_TEXT - OK Al-kpoint-mermin-covariant.inp:NO_TEXT - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-1 (102 of 556) done in 42.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nlcc-1 h2o_polar.inp 17.29383073 OK ( 24.55 sec) h2o_polar_fdxc.inp 17.28977722 OK ( 25.40 sec) h2o_polar_hfx.inp 17.02386519 OK ( 14.54 sec) h2o_polar_gapw.inp 17.87305899 OK ( 11.98 sec) h2o_polar_acc.inp 17.47821048 OK ( 10.67 sec) h2o_polar_admm.inp 17.06301825 OK ( 9.93 sec) h2o_polar_gapw_admm.inp 16.85980936 OK ( 25.84 sec) h2o_polar_fineacc.inp 17.48201305 OK ( 10.75 sec) h2o_polar_mgga1.inp 17.65015886 OK ( 9.64 sec) h2o_polar_mgga2.inp 17.65133392 OK ( 16.43 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nlcc-1 (103 of 556) done in 159.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 27.03 sec) Ru_geo.inp -7.012725559 OK ( 6.14 sec) ice.inp -46.30445555 OK ( 9.51 sec) ice2.inp -46.30445555 OK ( 11.79 sec) ef_stress1.inp - OK ( 13.51 sec) ef_stress2.inp - OK ( 10.83 sec) ef_stress3.inp - OK ( 18.92 sec) ef_stress4.inp - OK ( 16.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-5 (104 of 556) done in 114.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 4.18 sec) wfn_mix_1.inp -16.04727679 OK ( 2.16 sec) wfn_mix_2.inp -17.19408423 OK ( 6.73 sec) wfn_mix_3.inp -17.19408423 OK ( 3.37 sec) wfn_mix_4.inp -17.19408423 OK ( 3.90 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 7.17 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 9.48 sec) wfn_mix_loc-2.inp - OK ( 10.75 sec) wfn_mix_loc-3.inp - OK ( 10.33 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 8.41 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 4.17 sec) H2O_excit_emd.inp -16.6780673 OK ( 10.63 sec) H2O-delta-01.inp -16.81088193 OK ( 10.16 sec) H2O-delta-02.inp -17.17819891 OK ( 5.44 sec) H2O-delta-03.inp -16.81088186 OK ( 9.50 sec) H2O-delta-04.inp -17.17819855 OK ( 5.33 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 7.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-3 (105 of 556) done in 119.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.41 sec) ch2o_2.inp - OK ( 1.17 sec) ch2o_3.inp -6.465397793 OK ( 0.72 sec) ch2o_4.inp - OK ( 3.63 sec) ch2o_5.inp - OK ( 0.86 sec) ch2o_6.inp - OK ( 1.38 sec) ch2o_7.inp - OK ( 3.10 sec) ch2o_8.inp - OK ( 4.45 sec) ch2o_9.inp - OK ( 2.29 sec) si_kp.inp - OK ( 11.74 sec) si_kp_kpsym.inp:E_total -13.9258635 OK ( 1.13 sec) si_kp_kpsym.inp:N_special_kpoints 4 OK si_kp_kpsym.inp:M072 1.0104392e-15 OK si_kp_kpsym.inp:M031 26111.39654 OK si_kp_kpsym_atomdisp.inp:E_total -13.92586349 OK ( 1.11 sec) si_kp_kpsym_atomdisp.inp:N_special_kpoints 12 OK si_kp_spglib_backend.inp:E_total -13.9258635 OK ( 1.14 sec) si_kp_spglib_backend.inp:N_special_kpoints 4 OK si_kp_spglib_backend.inp:M072 1.0104392e-15 OK si_kp_spglib_backend.inp:M031 26111.39654 OK si_kp_spglib_reduction_atomdisp.inp:E_total -13.92586349 OK ( 1.20 sec) si_kp_spglib_reduction_atomdisp.inp:N_special_kpoints 12 OK si_kp_kpsym_debug_stress.inp:E_total -13.92597057 OK ( 2.97 sec) si_kp_kpsym_debug_stress.inp:N_special_kpoints 4 OK si_kp_kpsym_debug_stress.inp:M042 2.83774e-07 OK si_smear.inp - OK ( 23.03 sec) SiC_virial.inp - OK ( 9.96 sec) SiC-stress.inp 9.0211268e-05 OK ( 20.59 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_stress_sum 1.325989e-06 OK ( 17.89 sec) Si_gfn0_1d_x_diag_debug.inp:DEBUG_periodic_stress_sum 4.60247e-07 OK Si_gfn0_1d_x_diag_debug.inp:DEBUG_force_sum 8.8e-07 OK Si_gfn0_1d_x_diag_debug.inp:N_special_kpoints 1 OK H2O_gfn0_mol_debug.inp:DEBUG_stress_sum 2.87e-09 OK ( 1.52 sec) H2O_gfn0_mol_debug.inp:DEBUG_force_sum 1e-08 OK H2O_gfn0_uks_mol_debug.inp:DEBUG_stress_sum 1.682e-09 OK ( 2.07 sec) H2O_gfn0_uks_mol_debug.inp:DEBUG_force_sum - OK H2O_gfn0_yz_kp_debug.inp:DEBUG_stress_sum 5.9446e-08 OK ( 8.94 sec) H2O_gfn0_yz_kp_debug.inp:DEBUG_periodic_stress_sum 5.8843e-08 OK H2O_gfn0_yz_kp_debug.inp:DEBUG_force_sum 1.3e-07 OK H2O_gfn0_yz_kp_debug.inp:N_special_kpoints 2 OK ch2o_eeq.inp -7.844987647 OK ( 1.02 sec) ch2o_eloc.inp - OK ( 1.06 sec) ch2o_eper.inp - OK ( 4.15 sec) ch2o_ls1.inp -6.465159721 OK ( 0.27 sec) ch2o_ls2.inp - OK ( 1.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0 (106 of 556) done in 128.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ed 2H2O_eda.inp - OK ( 3.40 sec) H2O_ed.inp - OK ( 4.87 sec) H2O_hyb.inp - OK ( 2.92 sec) H2O_gapw.inp - OK ( 3.90 sec) H2O_gapw_at.inp - OK ( 3.23 sec) H2O_mgga.inp - OK ( 6.05 sec) H2O_mgga_at.inp - OK ( 6.94 sec) H2O_mgga_gapw.inp - OK ( 6.51 sec) H2O_gapw_all.inp - OK ( 1.66 sec) H2O_gapw_xc.inp - OK ( 6.00 sec) H2O_gapw_xc_at.inp - OK ( 5.09 sec) H2O_at.inp - OK ( 3.36 sec) H2O_at_2.inp - OK ( 3.34 sec) H2O_D3.inp - OK ( 5.76 sec) H2O_cc.inp - OK ( 10.73 sec) si8_pmix.inp - OK ( 11.01 sec) si8_pmix_at.inp - OK ( 5.33 sec) H2O_detail.inp - OK ( 1.78 sec) H2O_canon.inp - OK ( 3.17 sec) H2O_hyb_detail.inp - OK ( 3.60 sec) H2O_ewald.inp - OK ( 3.05 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ed (107 of 556) done in 101.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 2.67 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 35.95 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 4.65 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 5.37 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 7.13 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 3.36 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 4.01 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 2.89 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 2.88 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 2.36 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 1.99 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 3.05 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 2.39 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 2.26 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 3.60 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 10.98 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 2.48 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 5.06 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 4.06 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 7.77 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 9.03 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 34.15 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 59.01 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 3.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-1 (108 of 556) done in 220.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-1-spglib aln_wannier90_metric.inp 4.219e-15 OK ( 5.76 sec) c_gapw_kpsym.inp:E_total -302.0626071 OK ( 4.73 sec) c_gapw_kpsym.inp:N_special_kpoints 1 OK c_gapw_spglib_method.inp:E_total -302.0626071 OK ( 4.42 sec) c_gapw_spglib_method.inp:N_special_kpoints 1 OK c_gapw_spglib_backend.inp:E_total -302.0626071 OK ( 4.66 sec) c_gapw_spglib_backend.inp:N_special_kpoints 1 OK c_gapwxc_kpsym.inp:E_total -45.66746892 OK ( 4.44 sec) c_gapwxc_kpsym.inp:N_special_kpoints 1 OK c_gapwxc_spglib_backend.inp:E_total -45.66746892 OK ( 4.24 sec) c_gapwxc_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_sym_red.inp:E_total -4.350254893 OK ( 2.86 sec) h_fcc_sym_red.inp:N_special_kpoints 1 OK h_fcc_spglib_method.inp:E_total -4.350254893 OK ( 2.63 sec) h_fcc_spglib_method.inp:N_special_kpoints 1 OK h_fcc_spglib_backend.inp:E_total -4.350254893 OK ( 2.73 sec) h_fcc_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_macdonald_spglib_backend.inp:E_total -4.350254893 OK ( 2.65 sec) h_fcc_macdonald_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_general_spglib_backend.inp:E_total -4.345243884 OK ( 2.86 sec) h_fcc_general_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_general_wannier90_spglib.inp:E_total -4.345243884 OK ( 3.34 sec) h_fcc_general_wannier90_spglib.inp:N_special_kpoints 1 OK h_fcc_general_wannier90_spglib.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_general_wannier90_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_macdonald_wannier90_spglib.inp:E_total -4.345243884 OK ( 2.97 sec) h_fcc_macdonald_wannier90_spglib.inp:N_special_kpoints 1 OK h_fcc_macdonald_wannier90_spglib.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_macdonald_wannier90_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_general_spglib_method_k290_backend.inp:E_total -4.345243884 OK ( 2.75 sec) h_fcc_general_spglib_method_k290_backend.inp:N_special_kpoints 1 OK h_fcc_general_geo_opt_spglib_backend.inp:E_total -4.345243882 OK ( 5.48 sec) h_fcc_general_geo_opt_spglib_backend.inp:N_special_kpoints 1 OK h_fcc_spglib_backend_4.inp:E_total -4.314458922 OK ( 2.54 sec) h_fcc_spglib_backend_4.inp:N_special_kpoints 4 OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:E_total -4.309643107 OK ( 12.02 sec) h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:N_special_kpoints 4 OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_USE_BLOCH_PHASES - OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK h_fcc_wannier90_scf_mp_4_bloch_validate_spglib.inp:WANNIER90_REUSE_VALIDATION - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-1-spglib (109 of 556) done in 71.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-libxc h2o_lda_analytic.inp -17.12646999 OK ( 11.07 sec) h2o_gga_analytic.inp -17.22346825 OK ( 10.22 sec) h2o_mgga_tau_analytic.inp:E_total -17.24684299 OK ( 15.88 sec) h2o_mgga_tau_analytic.inp:M011 -16.91440656 OK h2o_mgga_tau_analytic.inp:Atomic_force_1_z -0.116901067 OK h2o_mgga_tau_analytic.inp:Atomic_force_2_y -0.113899592 OK h2o_mgga_tau_analytic.inp:Atomic_force_2_z 0.0596439136 OK h2o_mgga_lapl_analytic.inp -16.95431566 OK ( 19.28 sec) h2o_lsd_lda_analytic.inp -16.66698042 OK ( 16.42 sec) h2o_lsd_gga_analytic.inp -16.77629238 OK ( 22.17 sec) h2o_lsd_mgga_tau_analytic.inp:E_total -16.8004463 OK ( 21.66 sec) h2o_lsd_mgga_tau_analytic.inp:Atomic_force_1_z 0.0426839169 OK h2o_lsd_mgga_tau_analytic.inp:Atomic_force_2_y -0.0878663411 OK h2o_lsd_mgga_tau_analytic.inp:Atomic_force_2_z -0.0154556635 OK h2o_lsd_mgga_lapl_analytic.inp:E_total -16.54674065 OK ( 27.59 sec) h2o_lsd_mgga_lapl_analytic.inp:Atomic_force_1_z 0.190463556 OK h2o_lsd_mgga_lapl_analytic.inp:Atomic_force_2_y -0.0939373903 OK h2o_lsd_mgga_lapl_analytic.inp:Atomic_force_2_z -0.00693082948 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-libxc (110 of 556) done in 144.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gapw-gth H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp:E_total -0.9876639537 OK ( 12.23 sec) H2_NATIVE_SKALA_GAPW_GTH_STRESS.inp:M033 -0.0005519172034 OK H2_NATIVE_SKALA_GAPW_GTH_STRESS_CHUNK_REQUEST.inp -0.9702330113 OK ( 9.85 sec) H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp:E_total -0.9662805127 OK ( 2.37 sec) H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp:M072 0.00244019964 OK H2_NATIVE_SKALA_GAPW_GPWTYPE_STRESS.inp:M031 -86673.12392 OK H2_NATIVE_SKALA_GAPW_XC_GTH_STRESS.inp -0.9665147805 OK ( 2.48 sec) H2_NATIVE_SKALA_GAPW_GTH_FORCE_DEBUG.inp 0.01130388 OK ( 4.87 sec) H2_NATIVE_SKALA_GAPW_GTH_STRESS_DEBUG.inp 0.0208885805 OK ( 9.04 sec) H2_NATIVE_SKALA_GAPW_GTH_ATOM_COMPOSITE.inp:E_total -0.9879351229 OK ( 2.45 sec) H2_NATIVE_SKALA_GAPW_GTH_ATOM_COMPOSITE.inp:M072 0.000362647539 OK H2_NATIVE_SKALA_GAPW_GTH_ATOM_COMPOSITE.inp:M031 -41250.46368 OK H2_NATIVE_SKALA_GAPW_GTH_ATOM_COMPOSITE.inp:SKALA_GAPW_composite_electrons 2.000798744 OK H2_NATIVE_SKALA_GAPW_GTH_KP_INV_STRESS.inp -0.9459243767 OK ( 2.28 sec) H2_NATIVE_SKALA_GAPW_GTH_KP_SPGLIB_STRESS.inp -0.9459243767 OK ( 2.41 sec) H2_NATIVE_SKALA_GAPW_GTH_KP_SYM_STRESS.inp -0.9459243767 OK ( 2.33 sec) H2_MIXED_AE_GTH_NATIVE_SKALA_DIRECT.inp:E_total -0.9593528389 OK ( 1.76 sec) H2_MIXED_AE_GTH_NATIVE_SKALA_DIRECT.inp:M072 0.0963073864 OK H2_MIXED_AE_GTH_NATIVE_SKALA_DIRECT.inp:M031 -128681.0939 OK H2_MIXED_AE_GTH_NATIVE_SKALA_DIRECT.inp:SKALA_GAPW_composite_electrons 2.014425136 OK H2_MIXED_AE_GTH_NATIVE_SKALA_PAW.inp:E_total -0.9481304242 OK ( 1.85 sec) H2_MIXED_AE_GTH_NATIVE_SKALA_PAW.inp:M072 0.0553987726 OK H2_MIXED_AE_GTH_NATIVE_SKALA_PAW.inp:M031 -159923.6884 OK H2_MIXED_AE_GTH_NATIVE_SKALA_PAW.inp:SKALA_GAPW_composite_electrons 2.014460767 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gapw-gth (111 of 556) done in 53.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 7.52 sec) N2_t02.inp -19.92015749 OK ( 10.01 sec) N2_t03.inp -19.81227606 OK ( 9.39 sec) N2_t04.inp -19.91950765 OK ( 7.41 sec) N2_t05.inp -19.92196332 OK ( 8.41 sec) N2_t06.inp -19.81202341 OK ( 9.64 sec) N2_t07.inp -19.97100201 OK ( 7.79 sec) N2_t08.inp -20.08500709 OK ( 10.62 sec) N2_t08b.inp -20.08500712 OK ( 8.77 sec) N2_t09.inp -20.0881886 OK ( 11.37 sec) N2_t10.inp -20.09743648 OK ( 8.12 sec) N2_t11.inp -19.90321548 OK ( 11.76 sec) N2_t12.inp -19.92765986 OK ( 10.58 sec) N2_t13.inp -19.90313781 OK ( 15.07 sec) N2_t14.inp -19.92723221 OK ( 15.06 sec) N2_t15.inp -19.91843271 OK ( 4.68 sec) N2_t16.inp -19.9184327 OK ( 4.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ec-force (112 of 556) done in 160.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 7.80 sec) LiH_gapw_pbex.inp -7.774042232 OK ( 17.49 sec) LiH_gpw_none.inp -5.383857047 OK ( 15.38 sec) LiH_gpw_none_kpsym.inp -5.383857047 OK ( 12.85 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 7.90 sec) diamond_admmp.inp -8.24488391 OK ( 7.91 sec) diamond_admms.inp -79.73800488 OK ( 7.39 sec) diamond_admmq.inp -50181.3878 OK ( 7.47 sec) H_debug.inp - OK ( 15.71 sec) H2_admm_kpsym.inp:M011 -0.5461764454 OK ( 7.27 sec) H2_admm_kpsym.inp:M031 18716.92978 OK H2_admm_kpsym.inp:M072 5.71958681e-14 OK H2_admm_kpsym.inp:Atomic_force_1_x -0.203665737 OK H2_admm_kpsym.inp:Atomic_force_1_y 7.34055409e-17 OK H2_admm_kpsym.inp:Atomic_force_1_z 4.08337049e-16 OK H2_admm_kpsym.inp:Atomic_force_2_x 0.203665737 OK H2_admm_kpsym.inp:Atomic_force_2_y 2.8920742e-16 OK H2_admm_kpsym.inp:Atomic_force_2_z 1.03572557e-15 OK LiH_rhombohedral_shifted_admm_kpsym.inp -5.420043328 OK ( 9.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-hfx-ri-admm-2 (113 of 556) done in 117.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdft-force N2_t01.inp -19.81197882 OK ( 6.20 sec) N2_t02.inp -19.91899995 OK ( 9.94 sec) N2_t03.inp -19.81087922 OK ( 6.90 sec) N2_t04.inp -19.91950765 OK ( 6.60 sec) N2_t05.inp -19.59707298 OK ( 9.13 sec) N2_t06.inp -19.79453109 OK ( 10.58 sec) N2_t07.inp -19.51842988 OK ( 4.56 sec) N2_t08.inp -19.79477064 OK ( 5.84 sec) N2_t09.inp -19.91097456 OK ( 5.10 sec) N2_t10.inp -19.91089402 OK ( 3.68 sec) N2_t11.inp -19.80703852 OK ( 5.75 sec) N2_t12.inp -19.80703802 OK ( 4.70 sec) N2_t13.inp -19.89045434 OK ( 7.96 sec) N2_t14.inp -19.8904688 OK ( 6.99 sec) N2_t15.inp -19.89446265 OK ( 12.27 sec) N2_t16.inp -19.89447305 OK ( 11.35 sec) N2_t17.inp -19.91707339 OK ( 4.44 sec) N2_t18.inp -19.91707344 OK ( 3.94 sec) dipole.inp - OK ( 5.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdft-force (114 of 556) done in 130.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08462172 OK ( 22.66 sec) h2o_f12.inp -17.23314439 OK ( 10.01 sec) h2o_f13.inp -17.21133582 OK ( 25.72 sec) h2o_f14.inp -17.07269324 OK ( 34.00 sec) h2o_f15.inp -17.18915026 OK ( 8.49 sec) h2o_f16.inp -17.18920549 OK ( 11.48 sec) h2o_f17.inp -17.20475909 OK ( 13.05 sec) h2o_f18.inp -16.70951393 OK ( 18.16 sec) h2o_f19.inp -17.21016951 OK ( 27.58 sec) h2o_f20.inp -17.18911877 OK ( 11.01 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-2 (115 of 556) done in 182.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.31 sec) He_1.inp -1.399307797 OK ( 0.23 sec) He_2.inp -1.336212351 OK ( 0.24 sec) He_3.inp -1.416270865 OK ( 0.23 sec) He_5.inp -1.408879881 OK ( 0.25 sec) F_1.inp -24.17195477 OK ( 0.24 sec) F_2.inp -24.17195477 OK ( 0.25 sec) F_3.inp -24.17195477 OK ( 0.25 sec) F_4.inp -23.51779082 OK ( 0.24 sec) F_5.inp -23.43762368 OK ( 0.24 sec) U.inp -25598.25332 OK ( 1.76 sec) Ru.inp -15.95180662 OK ( 0.99 sec) Ru_basis.inp -15.95180662 OK ( 0.24 sec) Ru_conf.inp -15.98977747 OK ( 1.69 sec) atom_1.inp -0.4625068826 OK ( 0.23 sec) atom_2.inp -0.3568591391 OK ( 0.23 sec) atom_3.inp -0.4625068826 OK ( 0.24 sec) atom_4.inp -0.1465317301 OK ( 0.24 sec) atom_5.inp -0.4625068826 OK ( 0.22 sec) atom_c1.inp -0.460470116 OK ( 0.21 sec) atom_c2.inp -0.3486336494 OK ( 0.20 sec) atom_c3.inp -0.460470116 OK ( 0.24 sec) atom_c4.inp -0.03818239205 OK ( 0.22 sec) atom_c5.inp -0.460470116 OK ( 0.24 sec) slater_0.inp -2.847630187 OK ( 0.23 sec) slater_1.inp -526.292494 OK ( 0.23 sec) slater_2.inp -24.24303605 OK ( 0.31 sec) slater_3.inp -2.838751324 OK ( 0.22 sec) slater_4.inp 8.063992741 OK ( 0.26 sec) slater_5.inp 109583.1142 OK ( 0.28 sec) slater_6.inp 3762956.063 OK ( 0.23 sec) slater_7.inp -2.86165513 OK ( 0.53 sec) slater_8.inp -0.1875976021 OK ( 0.27 sec) slater_9.inp -525.7615444 OK ( 0.29 sec) slater_10.inp -2.84105821 OK ( 0.26 sec) Hg.inp -19601.62477 OK ( 1.19 sec) C.inp -37.7998718 OK ( 0.29 sec) C_ADMM.inp -37.7587218 OK ( 0.28 sec) C_tpss.inp -37.80143887 OK ( 0.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/ATOM/regtest-2 (116 of 556) done in 14.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-4 Na-kpoint-mermin-uks-sd.inp -0.2808303194 OK ( 4.34 sec) Na-kpoint-mermin-uks-cg.inp -0.2808303194 OK ( 2.66 sec) Al-kpoint-mermin-uks-fixed-moment.inp:QS_number_of_molecular_orbitals 4 OK ( 6.04 sec) Al-kpoint-mermin-uks-fixed-moment.inp:E_total -2.092002995 OK Al-kpoint-mermin-uks-fixed-moment.inp:NO_TEXT - OK Al-kpoint-mermin-uks-fixed-moment.inp:NO_TEXT - OK Al-kpoint-mermin-uks-common-mu.inp:E_total -2.092003032 OK ( 1.40 sec) Al-kpoint-mermin-uks-common-mu.inp:Electronic_entropic_energy -4.6426318e-07 OK Al-kpoint-mermin-uks-common-mu.inp:Integrated_spin_density 0.9999844273 OK Al-kpoint-mermin-uks-common-mu.inp:NO_TEXT - OK Al-kpoint-mermin-uks-common-mu.inp:NO_TEXT - OK Al-kpoint-mermin-roks.inp:E_total -2.181856663 OK ( 5.02 sec) Al-kpoint-mermin-roks.inp:Electronic_entropic_energy -7.227407734e-05 OK Al-kpoint-mermin-roks.inp:Integrated_spin_density 0.9999998273 OK Al-kpoint-mermin-roks.inp:NO_TEXT - OK Al-kpoint-mermin-roks.inp:NO_TEXT - OK Al-kpoint-mermin-roks-restart.inp:E_total -2.181856795 OK ( 4.09 sec) Al-kpoint-mermin-roks-restart.inp:Electronic_entropic_energy -7.212144571e-05 OK Al-kpoint-mermin-roks-restart.inp:Integrated_spin_density 0.9999998273 OK Al-kpoint-mermin-roks-restart.inp:NO_TEXT - OK Al-kpoint-mermin-roks-restart.inp:NO_TEXT - OK H3-kpoint-roks.inp:E_total -1.4879689 OK ( 4.79 sec) H3-kpoint-roks.inp:M072 0.0674684616 OK H3-kpoint-roks.inp:M031 -15256.77292 OK H3-kpoint-uks-opt.inp -1.497340438 OK ( 5.13 sec) Al-kpoint-mermin-uks-fractional-moment.inp:E_total -2.085110851 OK ( 9.69 sec) Al-kpoint-mermin-uks-fractional-moment.inp:Integrated_spin_density 0.4999998604 OK Al-kpoint-mermin-uks-fractional-moment.inp:Electronic_entropic_energy -0.003561623128 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-4 (117 of 556) done in 43.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-3 H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54926051 OK ( 8.55 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17658264 OK H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59111171 OK ( 4.33 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17431296 OK H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60953666 OK ( 5.07 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61972559 OK ( 4.68 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24726797 OK H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54915157 OK ( 3.35 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17658429 OK H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.60953666 OK ( 4.82 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16025189 OK H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61975264 OK ( 6.64 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24730715 OK H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81284449 OK ( 7.12 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.19329867 OK H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84535543 OK ( 7.28 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16086813 OK H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84536571 OK ( 6.21 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.16091761 OK H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50993828 OK ( 3.79 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.6696984 OK ( 2.47 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK CH3-PBE-uks-xastdp-gapw-accurate.inp 265.861328 OK ( 8.66 sec) h2-rtbse-gapw-accurate.inp:M115 1.4890454e-06 OK ( 32.80 sec) h2-rtbse-gapw-accurate.inp:M116 -4.8319174e-17 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-3 (118 of 556) done in 105.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gapw-base AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:E_total -84.3435235 OK ( 6.91 sec) AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_electrons 31.99999996 OK AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_spin_moment - OK AR4_NATIVE_SKALA_GPW_ATOM_CHUNKS.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK H2_NATIVE_SKALA_GAPW_AE_STRESS.inp -0.989272126 OK ( 2.49 sec) H2_NATIVE_SKALA_GPW_PBC_FORCE_DEBUG.inp 0.00091031 OK ( 12.73 sec) H2_NATIVE_SKALA_GPW_SMOOTH.inp:E_total -0.9657077609 OK ( 2.65 sec) H2_NATIVE_SKALA_GPW_SMOOTH.inp:SKALA_GPW_feature_electrons 2.000008759 OK H2_NATIVE_SKALA_GPW_SMOOTH.inp:SKALA_GPW_feature_spin_moment - OK H2_NATIVE_SKALA_GPW_SMOOTH.inp:SKALA_GPW_feature_weight_sum 431.8934133 OK H2_NATIVE_SKALA_GPW_STRESS_CHUNK_REQUEST.inp -1.041126963 OK ( 3.03 sec) H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp:E_total -18.00176849 OK ( 2.25 sec) H2O_NATIVE_SKALA_GPW_NLCC_ENERGY.inp:SKALA_GAPW_composite_electrons 8.884396466 OK H2P_NATIVE_SKALA_GPW_UKS_PBC_FORCE_DEBUG.inp 0.00018714 OK ( 14.72 sec) HF_NATIVE_SKALA_GAPW_PAW_NLCC_STRESS.inp:E_total -23.72450829 OK ( 3.97 sec) HF_NATIVE_SKALA_GAPW_PAW_NLCC_STRESS.inp:SKALA_GAPW_composite_electrons 9.230403931 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gapw-base (119 of 556) done in 48.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.49 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 1.49 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 0.75 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 0.61 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 0.55 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 0.93 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 0.65 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 1.33 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.12 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.37 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.30 sec) multipole_ch_dip.dbg_st.inp 1.3965e-08 OK ( 0.74 sec) multipole_ch_dip_qu.dbg_st.inp 3.626e-08 OK ( 0.51 sec) multipole_ch_qu.dbg_st.inp 5.1372e-08 OK ( 0.51 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.33 sec) multipole_dip_qu.dbg_st.inp 3.2585e-08 OK ( 0.56 sec) multipole_dipole.dbg_st.inp 1.066e-08 OK ( 0.85 sec) multipole_quadrupole.dbg_st.inp 5.7906e-08 OK ( 0.94 sec) water_charge_no_array.inp -0.0003964367484 OK ( 2.44 sec) water_charge_array.inp -0.0003964367484 OK ( 2.24 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.57 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.58 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 3.37 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 2.99 sec) argon_atprop.inp -0.2112299639 OK ( 0.56 sec) water_atprop_spme.inp 0.003747604587 OK ( 2.93 sec) water_atprop_pme.inp 0.003755557608 OK ( 3.36 sec) water_atprop_ewald.inp 0.003756647045 OK ( 0.54 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-1-4 (120 of 556) done in 32.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 2.83 sec) almo-guess.inp -137.6530429 OK ( 3.92 sec) almo-scf.inp -137.6522141 OK ( 4.16 sec) almo-d.inp -85.96394479 OK ( 14.11 sec) almo-fullx.inp -137.6538995 OK ( 2.78 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 3.74 sec) almo-then-wannier.inp -137.653091 OK ( 3.09 sec) almo-doublet-no-charge.inp -33.64325647 OK ( 26.77 sec) almo-singlet-charge.inp -33.62143766 OK ( 11.70 sec) almo-triplet-charge.inp -48.1801679 OK ( 21.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-1 (121 of 556) done in 94.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 4.05 sec) ch4-gapw-2.inp 333.015 OK ( 2.01 sec) ch4-gapw-3.inp 333.051 OK ( 3.47 sec) ch4-gapw-4.inp 333.493 OK ( 2.94 sec) ch4-gapw-5.inp 290.901 OK ( 2.78 sec) no-gapw-1.inp 1634.5 OK ( 8.63 sec) no-gapw-2.inp 13170.6 OK ( 4.38 sec) no-gapw-3.inp 13191.1 OK ( 5.28 sec) no-gapw-4.inp 333.318 OK ( 9.16 sec) no-gapw-5.inp 16350.1 OK ( 3.13 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 5.01 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 4.84 sec) no-gapw-1-distributed.inp 1586.56 OK ( 14.67 sec) no-gapw-1-replicated.inp 1634.62 OK ( 13.61 sec) w2_qmmm-1.inp 229.358 OK ( 6.18 sec) w2_qmmm-2.inp 230.058 OK ( 5.00 sec) w2_qmmm-3.inp 230.14 OK ( 4.13 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 2.79 sec) no-gapw-gpw-1.inp 1618.59 OK ( 3.09 sec) h2-gapw-1.inp 23.6339 OK ( 1.81 sec) ch3m-gapw-1.inp 425.084 OK ( 2.75 sec) ch3p-gapw-1.inp 692.117 OK ( 3.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-6 (122 of 556) done in 112.90 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 6.40 sec) hcn_ts_r.inp 0.0841824084 OK ( 5.65 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 4.87 sec) hcn_ts_fix.inp:M007 -0.0641024087 OK ( 10.76 sec) hcn_ts_fix.inp:M063 1.22 OK hcn_ts_fix.inp:M064 -0.0003 OK hcn_ts_fix.inp:M065 - OK hcn_md.inp -16.50121472 OK ( 13.11 sec) hcn_meta_coord.inp -16.65113632 OK ( 15.26 sec) hcn_meta_chaincoord.inp -16.64019904 OK ( 13.51 sec) hcn_meta_chaincoord_kind.inp -16.64019904 OK ( 14.66 sec) H2O_meta_pop.inp -17.15519748 OK ( 9.22 sec) H2O_meta_langevin.inp -17.16840571 OK ( 10.12 sec) Au13ico_mtd.inp -431.9717299 OK ( 15.99 sec) Au12_rmsd_AB_mtd.inp -398.6227405 OK ( 8.07 sec) Au12_rmsd_A_mtd.inp -398.6227683 OK ( 8.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-2-3 (123 of 556) done in 136.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 1.79 sec) mol.inp -71.38319575 OK ( 7.25 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.78 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.72 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.46 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.44 sec) water_3_fdbg.inp -348.9415046 OK ( 3.53 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 4.18 sec) water_3_full.inp -12.81907199 OK ( 1.73 sec) water_3_full_num.inp -12.81907197 OK ( 2.19 sec) water_3_NOwalls.inp -12.79070273 OK ( 8.40 sec) water_3_walls.inp -12.77641355 OK ( 8.25 sec) water_3_walls_q.inp -12.78669775 OK ( 5.74 sec) zwitt.inp -33.63388758 OK ( 2.59 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 3.23 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 2.99 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 3.01 sec) mol_sph_cut.inp -70.70969683 OK ( 3.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/SE/regtest (124 of 556) done in 60.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 4.52 sec) H2O-gapw-all.inp -75.88129901 OK ( 4.27 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 4.08 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 4.96 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 4.19 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 5.92 sec) H2S-gapw.inp -11.26886318 OK ( 5.50 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 4.12 sec) OF_gapw_all_lsd_LB.inp -174.1009373 OK ( 5.41 sec) H-gapw-all.inp -0.4930318067 OK ( 4.40 sec) He2-all.inp -5.004469283 OK ( 5.20 sec) He2-all-md.inp -5.029451472 OK ( 8.30 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 4.87 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 4.59 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 3.92 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 4.95 sec) Be_GAPW.inp -14.78558277 OK ( 5.14 sec) Be_GAPW_fine_xc.inp -14.7869492 OK ( 6.02 sec) Na_atom.inp -154.8056356 OK ( 6.17 sec) h2o_dist.inp -17.10541211 OK ( 5.39 sec) H2S-gapw-gop.inp -11.25667349 OK ( 6.31 sec) H2S-gapw-ot.inp -11.0331865 OK ( 5.03 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 6.18 sec) xrd.inp - OK ( 5.08 sec) HF_gapw_TPSS.inp -100.382507 OK ( 5.91 sec) HF_voronoi.inp -24.76685071 OK ( 7.37 sec) HF_all_voronoi.inp -99.8189293 OK ( 6.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw (125 of 556) done in 144.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.2647436 OK ( 13.44 sec) CH-hfx-ri-mo.inp -38.26762811 OK ( 18.77 sec) Ne-hfx-pbc-metric-rho.inp -636.7201341 OK ( 6.78 sec) Ne-hfx-pbc-metric-mo.inp -635.5117518 OK ( 8.88 sec) CH3-b3lyp-ADMM.inp -7.330092856 OK ( 9.41 sec) H2O-pbe0-stress-truncated.inp 11057.81487 OK ( 8.32 sec) H2O-hfx-stress-identity.inp 7894.29744 OK ( 4.00 sec) He_debug.inp - OK ( 4.85 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-ri-2 (126 of 556) done in 74.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gpw-coords AR4_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp -84.25426295 OK ( 1.63 sec) AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:E_total -84.34353524 OK ( 6.58 sec) AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 31.99999996 OK AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment - OK AR4_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK AR4_NATIVE_SKALA_GPW_WRAPPED.inp:E_total -84.33964434 OK ( 6.96 sec) AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_electrons 31.99999996 OK AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_spin_moment - OK AR4_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK H2O_NATIVE_GPW_PBE_WRAPPED_REFERENCE.inp -17.19012806 OK ( 1.74 sec) H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:E_total -17.0673745 OK ( 13.73 sec) H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 8.000087041 OK H2O_NATIVE_SKALA_GPW_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment - OK H2O_NATIVE_SKALA_GPW_WRAPPED.inp:E_total -17.05945042 OK ( 13.03 sec) H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_electrons 7.999912803 OK H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_spin_moment - OK H2O_NATIVE_SKALA_GPW_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1457.64027 OK OH_NATIVE_GPW_PBE_UKS_WRAPPED_REFERENCE.inp -16.51925838 OK ( 3.61 sec) OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:E_total -16.4080654 OK ( 10.75 sec) OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:SKALA_GPW_feature_electrons 7.000087026 OK OH_NATIVE_SKALA_GPW_UKS_IMAGE_COORDS.inp:SKALA_GPW_feature_spin_moment 1.000012432 OK OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:E_total -16.40556672 OK ( 11.53 sec) OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_electrons 7.000000092 OK OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_spin_moment 1.000000013 OK OH_NATIVE_SKALA_GPW_UKS_WRAPPED.inp:SKALA_GPW_feature_weight_sum 1457.64027 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gpw-coords (127 of 556) done in 69.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.51 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.33 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.40 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.36 sec) silicon_cluster_5.inp -14.56628486 OK ( 0.27 sec) silicon_cluster_6.inp -14.56365563 OK ( 0.34 sec) al2o3.inp -281.4952845 OK ( 1.40 sec) al2o3-res.inp -281.5175187 OK ( 2.23 sec) nh3_4x6.inp -0.6090690347 OK ( 0.39 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.41 sec) nh3_dist.inp -0.6090687766 OK ( 0.39 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.42 sec) cu_eam_0.inp 0.165412608 OK ( 0.36 sec) cu_eam_1.inp -4.097149918 OK ( 0.40 sec) cu_eam_2.inp -4.096778366 OK ( 0.31 sec) cu_eam_3.inp -0.08911861109 OK ( 0.50 sec) NaCl.inp -75.42718738 OK ( 1.18 sec) NaCl-H2O.inp -8.480018753 OK ( 1.08 sec) water_2_TS.inp -0.000702308 OK ( 4.50 sec) water_2_TS_CG.inp -0.0034700359 OK ( 16.40 sec) argon.inp -0.0001787063 OK ( 0.33 sec) 2d_pot.inp -0.3565460964 OK ( 0.31 sec) ace_ala_nme.inp -0.1185300854 OK ( 14.49 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 16.04 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.97 sec) amber-kind-collision.inp -0.1104341876 OK ( 0.43 sec) agpt.inp -2.920773279 OK ( 0.68 sec) flibe_nopol.inp 0.01126002809 OK ( 0.47 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.44 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.37 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.42 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-3 (128 of 556) done in 67.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-harris-kp cc_t01.inp -45.5044935 OK ( 4.25 sec) cc_t02.inp -45.47286951 OK ( 2.45 sec) cc_t03.inp - OK ( 9.68 sec) cc_t04.inp 161512.9805 OK ( 13.76 sec) cc_kp_01.inp -45.65899293 OK ( 6.03 sec) cc_kp_02.inp -45.5044935 OK ( 8.55 sec) cc_kp_03.inp -45.08889735 OK ( 7.98 sec) cc_s01.inp -45.5044935 OK ( 9.58 sec) cc_s02.inp -45.47286951 OK ( 4.60 sec) cc_s03.inp - OK ( 21.81 sec) cc_s04.inp 161512.9805 OK ( 11.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-harris-kp (129 of 556) done in 99.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 25.69 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 19.93 sec) G0W0_H2O_PBE_GAPW.inp 16.6989 OK ( 16.37 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 22.64 sec) G0W0_H2O_PBE0_30_pts.inp 15.6065 OK ( 34.72 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 31.18 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 21.72 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 21.49 sec) G0W0_H2O_PBE_periodic.inp 16.5512 OK ( 7.11 sec) G0W0_H2O_PBE_cholesky_off.inp 21.3771 OK ( 6.23 sec) G0W0_OH_PBE.inp 11.7884 OK ( 18.72 sec) G0W0_OH_PBE_svd.inp 11.7884 OK ( 60.64 sec) G0W0_OH_PBE_ADMM.inp 11.4878 OK ( 42.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-cubic (130 of 556) done in 329.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-1-2 reftraj-output-index.inp:REFTRAJ_first_frame_index 101 OK ( 0.27 sec) reftraj-output-index.inp:REFTRAJ_last_frame_index 145 OK reftraj-output-index.inp:REFTRAJ_force_file - OK reftraj-output-index.inp:REFTRAJ_force_file - OK reftraj-output-index.inp:REFTRAJ_force_file - OK water_3.inp 0.002476946664 OK ( 1.32 sec) water_3_g3x3.inp -0.0001460912836 OK ( 1.09 sec) water_3_dist.inp -0.000146090953 OK ( 1.13 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.80 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 1.44 sec) ethene.inp 0.003001931812 OK ( 1.10 sec) butane.inp 0.04659131174 OK ( 5.50 sec) deca_ala.inp -1.036150905 OK ( 0.40 sec) deca_ala2.inp -1.036144564 OK ( 0.41 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.50 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.36 sec) deca_ala3.inp -1.036150905 OK ( 0.31 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.34 sec) deca_ala4.inp -1.041881139 OK ( 0.34 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.32 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.30 sec) deca_ala5.inp -0.9626500418 OK ( 0.39 sec) h2po4.inp -7.93833783 OK ( 1.55 sec) deca_ala6.inp -1.041881139 OK ( 0.37 sec) deca_ala_reftraj4.inp -1.041881139 OK ( 0.38 sec) multi_psf.inp -3.795124601 OK ( 2.47 sec) multi_frag.inp -4.17322869 OK ( 2.29 sec) multi_frag_check.inp -4.17322869 OK ( 1.57 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.31 sec) water_intern.inp 0.003267090217 OK ( 0.25 sec) argon_msst.inp 400.6214697 OK ( 0.34 sec) argon_msst_damped.inp 393.9878894 OK ( 0.32 sec) h2.inp 0.0031286159 OK ( 0.39 sec) h2_parse.inp 0.0031286159 OK ( 0.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-1-2 (131 of 556) done in 26.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 7.13 sec) h2o-2.inp -75.93978939 OK ( 6.13 sec) h2o-3.inp -75.94409355 OK ( 14.23 sec) h2o-4.inp -75.95928404 OK ( 9.78 sec) h2o-5.inp -75.51398967 OK ( 10.19 sec) Hg_rel.inp -19596.66536 OK ( 23.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rel (132 of 556) done in 70.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 2.30 sec) CO_xastpxfh.inp -92.34078808 OK ( 2.26 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 3.32 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 3.98 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 3.17 sec) H2O_O_gpw.inp -17.10774258 OK ( 6.39 sec) Ne-BP.inp -128.0434604 OK ( 2.32 sec) H2O_all_gpw.inp -16.14000417 OK ( 71.16 sec) H2O_H_gpw_O_gapw.inp -14.674615 OK ( 1.82 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 2.04 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.74 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 2.03 sec) H2O_O_gpw_geo_opt.inp -17.10699809 OK ( 4.81 sec) Fe.inp -1169.322616 OK ( 1.67 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 2.64 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 2.90 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 7.48 sec) H2O_chargemol_ot.inp:E_total -76.32747193 OK ( 18.71 sec) H2O_chargemol_ot.inp:Atomic_force_1_z -0.0863891391 OK H_chargemol_uks_ot.inp -0.4976233005 OK ( 6.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-4 (133 of 556) done in 147.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 1.88 sec) CO_xastphh.inp -100.2517107 OK ( 2.32 sec) CO_xastphh_r.inp -90.51322995 OK ( 4.28 sec) CO_xastpfh.inp -79.09997117 OK ( 5.01 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 25.65 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 7.92 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 9.96 sec) c8_pmix_gapw_all_xashh.inp -297.7714164 OK ( 5.44 sec) c8_broy_gapw_all.inp -302.9969251 OK ( 6.21 sec) c8_broy_gapw_all_xashh.inp -298.173006 OK ( 19.79 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 4.85 sec) CO_xastpflex.inp -104.7756481 OK ( 13.94 sec) CO_xastpflex_c0.3l0.7.inp -96.35005785 OK ( 2.42 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 1.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-1 (134 of 556) done in 111.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650888 OK ( 0.96 sec) H2O-32-dftb-ls-8.inp -65.15650917 OK ( 0.85 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.80 sec) H2_curvy-1.inp -27.80868729 OK ( 2.54 sec) H2_curvy-2.inp -27.80868729 OK ( 4.53 sec) H2_curvy-3.inp -27.80868729 OK ( 2.13 sec) H2O-chebyshev-01.inp -32.57418745 OK ( 1.12 sec) H2O-ewindow-01.inp -17.17845907 OK ( 3.54 sec) H2O-dft-ecube.inp -51.49612315 OK ( 3.64 sec) H2O-dipole.inp 0.4862112 OK ( 2.87 sec) H2O-restart-write.inp -51.49612315 OK ( 2.66 sec) H2O-restart-read.inp -51.49612342 OK ( 1.68 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 2.09 sec) H2O-curvy-prop.inp -17.16392679 OK ( 3.77 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.79 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.69 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 2.01 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 3.24 sec) C_TRS4.inp -5.308658167 OK ( 34.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dm-ls-scf-3 (135 of 556) done in 74.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 2.20 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 1.57 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 1.58 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 1.56 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 1.60 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 1.37 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 1.67 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 1.63 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 1.55 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 1.54 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 1.39 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 1.57 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 1.61 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 1.51 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 1.63 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 1.42 sec) H2O-dft-ls-FORCES.inp - OK ( 9.06 sec) H2O-dft-ls-STRESS-TENSOR.inp - OK ( 36.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dm-ls-scf-4 (136 of 556) done in 70.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 10.69 sec) prcl3.inp -78.92550303 OK ( 9.84 sec) ndcl3.inp -79.61434159 OK ( 9.39 sec) pmcl3.inp -80.14637339 OK ( 8.38 sec) smcl3.inp -80.74736186 OK ( 7.68 sec) eucl3.inp -81.47473679 OK ( 7.35 sec) gdcl3.inp -82.15217827 OK ( 7.73 sec) tbcl3.inp -82.76605346 OK ( 8.26 sec) dycl3.inp -83.42657165 OK ( 8.17 sec) hocl3.inp -84.08297419 OK ( 8.73 sec) ercl3.inp -84.75000682 OK ( 8.31 sec) tmcl3.inp -85.16789203 OK ( 7.71 sec) ybcl3.inp -85.88678285 OK ( 7.37 sec) lucl3.inp -86.49631414 OK ( 7.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-LnPP2 (137 of 556) done in 117.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-realspace 01_RIRS_G0W0_PBE_H2O.inp:RIRS_Grid 608 OK ( 7.07 sec) 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.152 OK 01_RIRS_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.695 OK 01_RIRS_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.847 OK 02_RIRS_G0W0_PBE0_H2O.inp 24.168 OK ( 5.93 sec) 03_RIRS_G0W0_PBE0_O2.inp:RIRS_Grid 672 OK ( 6.58 sec) 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_HOMO -6.683 OK 03_RIRS_G0W0_PBE0_O2.inp:E_RIRS_LUMO 10.743 OK 03_RIRS_G0W0_PBE0_O2.inp:E_G0W0_direct_gap 21.699 OK 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_HOMO -6.419 OK ( 5.46 sec) 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_RIRS_LUMO 16.905 OK 04_RIRS_G0W0_GPW_PBE_H2O.inp:E_G0W0_direct_gap 23.324 OK 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_HOMO -6.092 OK ( 6.75 sec) 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_RIRS_LUMO 17.425 OK 05_RIRS_RESTART_G0W0_PBE_H2O.inp:E_G0W0_direct_gap 23.517 OK 06_RIRS_G0W0_PBE_H2O_CUTOFFS.inp:E_RIRS_HOMO -5.903 OK ( 7.19 sec) 06_RIRS_G0W0_PBE_H2O_CUTOFFS.inp:E_RIRS_LUMO 17.821 OK 06_RIRS_G0W0_PBE_H2O_CUTOFFS.inp:E_G0W0_direct_gap 23.724 OK 07_RIRS_EVGW0_GPW_PBE_H2O.inp:E_RIRS_evGW0_HOMO -6.777 OK ( 8.05 sec) 07_RIRS_EVGW0_GPW_PBE_H2O.inp:E_RIRS_evGW0_LUMO 16.897 OK 07_RIRS_EVGW0_GPW_PBE_H2O.inp:E_evGW0_direct_gap 23.674 OK 08_RIRS_EVGW0_PBE0_O2.inp:E_RIRS_evGW0_HOMO -6.741 OK ( 10.23 sec) 08_RIRS_EVGW0_PBE0_O2.inp:E_RIRS_evGW0_LUMO 10.718 OK 08_RIRS_EVGW0_PBE0_O2.inp:E_evGW0_direct_gap 21.416 OK auto-ri-size-H2O.inp:Auto_RI_Size 18 OK ( 6.29 sec) auto-ri-size-H2O.inp:RIRS_Grid 42 OK auto-ri-size-H2O.inp:E_G0W0_direct_gap 22.667 OK auto-ri-aa-only-H2O.inp 11 OK ( 5.98 sec) rirs-grid-cholesky-H2O.inp:RIRS_Grid 14 OK ( 5.73 sec) rirs-grid-cholesky-H2O.inp:RIRS_Grid_Optimization_Error 0.0049 OK rirs-grid-optimization-ratio-H2O.inp:RIRS_Grid 24 OK ( 5.49 sec) rirs-grid-optimization-ratio-H2O.inp:RIRS_Grid_Optimization_Error 0.00084 OK rirs-grid-rank-saturation-maximin-H2O.inp 280 OK ( 4.30 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-realspace (138 of 556) done in 85.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cc4s h2o.inp:M011 -76.02262322 OK ( 15.40 sec) h2o.inp:CC4S_vertex_norm 35.39960888 OK h2o.inp:CC4S_eigenenergy_sum 14.78954031 OK he-gamma.inp:M011 -2.845154051 OK ( 14.88 sec) he-gamma.inp:CC4S_vertex_norm 6.077331146 OK he-gamma.inp:CC4S_eigenenergy_sum 7.111666989 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cc4s (139 of 556) done in 30.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdft-gapw a1.inp - OK ( 7.16 sec) a2.inp - OK ( 12.18 sec) a3.inp - OK ( 10.55 sec) a4.inp - OK ( 14.87 sec) a6.inp - OK ( 10.84 sec) a7.inp - OK ( 7.04 sec) b1.inp - OK ( 9.59 sec) b2.inp - OK ( 16.54 sec) b3.inp - OK ( 7.66 sec) b4.inp - OK ( 10.97 sec) b6.inp - OK ( 9.78 sec) b7.inp - OK ( 6.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdft-gapw (140 of 556) done in 123.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-rpa G0W0_H2_PBE_exact_rpa_diag.inp:E_G0W0_gap 22.5897 OK ( 13.51 sec) G0W0_H2_PBE_exact_rpa_diag.inp:GW_orbital_self_energy -1.058845708 OK G0W0_H2_PBE_exact_rpa_diag.inp:GW_orbital_self_energy -0.2520886053 OK G0W0_H2_PBE_Pade_self_energy.inp:E_G0W0_gap 22.5402 OK ( 11.95 sec) G0W0_H2_PBE_Pade_self_energy.inp:GW_orbital_self_energy -2.876431317 OK G0W0_H2_PBE_Pade_self_energy.inp:GW_orbital_self_energy -0.2346539248 OK G0W0_H2_PBE_exact_rpa_zshot.inp 22.6361 OK ( 11.02 sec) G0W0_H2_PBE_exact_rpa_selection.inp:E_G0W0_gap 22.5897 OK ( 10.60 sec) G0W0_H2_PBE_exact_rpa_selection.inp:GW_orbital_self_energy -0.2520886053 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-rpa (141 of 556) done in 47.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 11.12 sec) H2O-hfx-identity.inp -76.00818469 OK ( 10.17 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 6.77 sec) H2O-hfx-periodic-ri-mix_cl_trunc.inp -65.8078172 OK ( 7.03 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 2.49 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 3.68 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 10.79 sec) CH3-ADMM.inp -7.400248438 OK ( 11.59 sec) CH3-hfx-converged.inp -7.213172101 OK ( 11.25 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 13.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-ri (142 of 556) done in 88.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdft-stress N2_t01.inp 327841.0137 OK ( 8.53 sec) N2_t02.inp 327915.2051 OK ( 6.37 sec) N2_t03.inp 327261.4346 OK ( 7.79 sec) N2_t05.inp 276967.5874 OK ( 15.68 sec) N2_t06.inp -5025305.683 OK ( 11.03 sec) N2_t07.inp -5034017.376 OK ( 5.88 sec) N2_t08.inp -5025246.245 OK ( 9.22 sec) N2_t09.inp 687212.874 OK ( 7.11 sec) N2_t10.inp 690331.362 OK ( 6.75 sec) N2_t11.inp -4607465.488 OK ( 4.12 sec) N2_t12.inp -4607641.134 OK ( 4.11 sec) N2_t13.inp -4978537.942 OK ( 10.90 sec) N2_t14.inp -4978538.212 OK ( 13.81 sec) N2_t15.inp -4981203.985 OK ( 14.09 sec) N2_t16.inp -4981203.975 OK ( 11.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdft-stress (143 of 556) done in 137.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 4.22 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 2.61 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611447 OK ( 7.40 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 2.31 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 3.11 sec) diamond_br89_libxc_uks.inp -11.06630329 OK ( 7.58 sec) diamond_br89_libxc.inp -11.06581139 OK ( 5.26 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 6.50 sec) H2O-hybrid-wb97x-d-libxc.inp -76.39613637 OK ( 4.14 sec) H2O-hybrid-wb97x-d3-libxc.inp -76.39704136 OK ( 4.34 sec) H2O-hybrid-wb97x-d3bj-libxc.inp -76.43173836 OK ( 3.66 sec) H2O-hybrid-wb97x-d4-libxc.inp -76.43149285 OK ( 3.49 sec) H2O-hybrid-wb97x-d4rev-libxc.inp -76.4315374 OK ( 3.54 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.8994941 OK ( 6.21 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942419 OK ( 4.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-libxc (144 of 556) done in 69.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 2.73 sec) ch2o_geo.inp -7.846529422 OK ( 0.69 sec) ch2o_lsd.inp -7.196501824 OK ( 3.77 sec) ch2o_smear.inp -7.197538504 OK ( 2.77 sec) tmol.inp -41.90845661 OK ( 2.36 sec) h2.inp -1.034582236 OK ( 1.70 sec) h2_kab.inp -0.9981670907 OK ( 1.49 sec) h2o-md.inp -185.1438361 OK ( 4.99 sec) h2o_str.inp -5.765246732 OK ( 5.58 sec) h2o_strsym.inp - OK ( 6.35 sec) h2o-atprop.inp -185.1626001 OK ( 6.19 sec) h2o-atprop0.inp -187.4549931 OK ( 1.15 sec) si_geo.inp -14.51194894 OK ( 3.43 sec) si_kp.inp -14.73191475 OK ( 2.90 sec) h2o_dimer.inp -11.54506384 OK ( 1.65 sec) ghost.inp -1.034582219 OK ( 0.52 sec) tcif.inp -27.71649843 OK ( 0.58 sec) cds.inp -4.429594389 OK ( 0.34 sec) cds_debug.inp 5e-08 OK ( 0.94 sec) cds_noflex.inp -4.429594657 OK ( 0.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-1 (145 of 556) done in 50.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-linearized-restart h2_linrtbse_tda_static_pol_shift_restart.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 81.31 sec) h2_linrtbse_tda_static_pol_shift_restart.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_static_pol_shift_restart.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_static_pol_shift_restart.inp:LinRTBSE_static_pol_xx 0.2352424511 OK h2_linrtbse_tda_static_pol_shift_restart_cont.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 16.61 sec) h2_linrtbse_tda_static_pol_shift_restart_cont.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_static_pol_shift_restart_cont.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_static_pol_shift_restart_cont.inp:LinRTBSE_static_pol_xx 0.8746074938 OK h2_linrtbse_abba_restart.inp:LinRTBSE_1st_excit_ener 17.4343 OK ( 53.47 sec) h2_linrtbse_abba_restart.inp:LinRTBSE_2nd_excit_ener 30.0485 OK h2_linrtbse_abba_restart.inp:LinRTBSE_3rd_excit_ener 42.229 OK h2_linrtbse_abba_restart_cont.inp:LinRTBSE_1st_excit_ener 17.4343 OK ( 11.52 sec) h2_linrtbse_abba_restart_cont.inp:LinRTBSE_2nd_excit_ener 30.0485 OK h2_linrtbse_abba_restart_cont.inp:LinRTBSE_3rd_excit_ener 42.229 OK h2_linrtbse_abba_restart_cont.inp:LinRTBSE_static_pol_xx 0.6564400581 OK h2_linrtbse_tda_rirs_restart.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 139.34 sec) h2_linrtbse_tda_rirs_restart.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_rirs_restart.inp:LinRTBSE_3rd_excit_ener 42.5563 OK h2_linrtbse_tda_rirs_restart.inp:LinRTBSE_static_pol_xx 0.2352425454 OK h2_linrtbse_tda_rirs_restart_cont.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 20.24 sec) h2_linrtbse_tda_rirs_restart_cont.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_rirs_restart_cont.inp:LinRTBSE_3rd_excit_ener 42.5563 OK h2_linrtbse_tda_rirs_restart_cont.inp:LinRTBSE_static_pol_xx 0.8746077899 OK h2_linrtbse_tda_restart_chain.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 107.37 sec) h2_linrtbse_tda_restart_chain.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_restart_chain.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_restart_chain.inp:LinRTBSE_static_pol_xx 0.2352424471 OK h2_linrtbse_tda_restart_chain_cont1.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 17.85 sec) h2_linrtbse_tda_restart_chain_cont1.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_restart_chain_cont1.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_restart_chain_cont1.inp:LinRTBSE_static_pol_xx 0.8746074872 OK h2_linrtbse_tda_restart_chain_cont2.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 14.76 sec) h2_linrtbse_tda_restart_chain_cont2.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_restart_chain_cont2.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_restart_chain_cont2.inp:LinRTBSE_static_pol_xx 1.85762195 OK h2_linrtbse_tda_enforce_restart.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 67.35 sec) h2_linrtbse_tda_enforce_restart.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_enforce_restart.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_enforce_restart.inp:LinRTBSE_static_pol_xx 10.58678142 OK h2_linrtbse_tda_enforce_restart_cont.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 13.18 sec) h2_linrtbse_tda_enforce_restart_cont.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_enforce_restart_cont.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_enforce_restart_cont.inp:LinRTBSE_static_pol_xx 8.043037185 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-linearized-restart (146 of 556) done in 543.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-5 JAC.inp -123.3535437 OK ( 5.34 sec) JAC_us.inp -123.3028415 OK ( 5.17 sec) JAC_gen.inp -125.3316819 OK ( 5.36 sec) arginine.inp 0.1094507244 OK ( 0.31 sec) arginine0.inp 0.1152673853 OK ( 0.31 sec) arginine_crossC.inp 0.1152673853 OK ( 0.31 sec) water_reord.inp 0.001837009433 OK ( 1.17 sec) phenobenz.inp 0.2187388483 OK ( 0.68 sec) liquid.inp -85.77479499 OK ( 1.36 sec) wat125.inp -2.014827862 OK ( 0.93 sec) wat125_Tanneal.inp 125.766658 OK ( 0.72 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.70 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.99 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.76 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.97 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.35 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.81 sec) acn-2.inp - OK ( 0.94 sec) H2OFe-5_75-2.inp - OK ( 0.51 sec) I3.inp 13.03987398 OK ( 0.52 sec) water_tip4p.inp -0.01113905294 OK ( 0.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-5 (147 of 556) done in 29.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 16.06 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 16.52 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 19.13 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 6.15 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 7.46 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 6.44 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 6.33 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 5.64 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 5.35 sec) He2-cdft-alphabeta-diag-1.inp -4.370119685 OK ( 43.54 sec) He2-cdft-alphabeta-diag-2.inp -4.367613388 OK ( 43.72 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100767611 OK ( 19.65 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 105.99 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 77.19 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257028 OK ( 212.93 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 120.56 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 46.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-diag (148 of 556) done in 759.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ec-stress N2_t01.inp 326443.5668 OK ( 6.43 sec) N2_t02.inp 326450.5789 OK ( 9.54 sec) N2_t03.inp 325833.1509 OK ( 8.22 sec) N2_t04.inp 327026.9706 OK ( 5.51 sec) N2_t05.inp -4999182.642 OK ( 7.54 sec) N2_t06.inp -5026118.086 OK ( 8.00 sec) N2_t07.inp -5097065.62 OK ( 7.34 sec) N2_t08.inp -4400202.654 OK ( 5.30 sec) N2_t08b.inp -5042434.3 OK ( 7.32 sec) N2_t09.inp -5062002.164 OK ( 8.67 sec) N2_t10.inp -4395820.902 OK ( 5.80 sec) N2_t11.inp -4992817.68 OK ( 8.04 sec) N2_t12.inp -5693682.745 OK ( 13.99 sec) N2_t13.inp -5686938.952 OK ( 16.03 sec) N2_t14.inp -5692088.322 OK ( 17.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ec-stress (149 of 556) done in 134.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 2.75 sec) base2.inp -4.08612338 OK ( 2.99 sec) base3.inp -4.085204604 OK ( 2.14 sec) dftb3_h2o_ls.inp -4.083895574 OK ( 0.29 sec) dftb3_o2_uks_ls.inp -6.476757273 OK ( 0.30 sec) dftb3_h2o_force.inp - OK ( 1.25 sec) dftb3_h2o_uks_force.inp - OK ( 1.99 sec) dftb3_h2o_gamma_stress.inp 1.4811e-08 OK ( 6.52 sec) dftb3_h2o_kp_force.inp:N_special_kpoints 2 OK ( 5.34 sec) dftb3_h2o_kp_force.inp:M042 - OK dftb3_h2o_kp_stress.inp:N_special_kpoints 4 OK ( 8.84 sec) dftb3_h2o_kp_stress.inp:M042 9.46e-10 OK dftb3_h2o_kp_spglib_backend_force.inp:N_special_kpoints 2 OK ( 5.61 sec) dftb3_h2o_kp_spglib_backend_force.inp:M042 - OK dftb3_h2o_kp_spglib_backend_stress.inp:N_special_kpoints 4 OK ( 8.80 sec) dftb3_h2o_kp_spglib_backend_stress.inp:M042 9.46e-10 OK dftb3_h2o_direct_stress.inp:DEBUG_stress_sum 9.89e-10 OK ( 2.70 sec) dftb3_h2o_direct_stress.inp:DEBUG_force_sum - OK dftb3_h2o_x_direct_kp_debug.inp:DEBUG_stress_sum 8.6e-10 OK ( 5.31 sec) dftb3_h2o_x_direct_kp_debug.inp:DEBUG_periodic_stress_sum 3.2e-11 OK dftb3_h2o_x_direct_kp_debug.inp:DEBUG_force_sum - OK dftb3_h2o_x_direct_kp_debug.inp:N_special_kpoints 1 OK dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_stress_sum 1.45e-09 OK ( 0.78 sec) dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_periodic_stress_sum 3.97e-10 OK dftb3_h2o_yz_direct_kp_debug.inp:DEBUG_force_sum - OK dftb3_h2o_yz_direct_kp_debug.inp:N_special_kpoints 2 OK str1.inp -4.086129009 OK ( 4.30 sec) str2.inp -32.67545045 OK ( 5.73 sec) str3.inp -4.085216098 OK ( 4.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-2 (150 of 556) done in 69.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 10.19 sec) h2o_dip02.inp 0.1490383186 OK ( 3.99 sec) h2o_dip03.inp 0.1490383203 OK ( 3.39 sec) h2o_dip04.inp 0.1278917241 OK ( 3.77 sec) h2o_dip05.inp 0.08046314084 OK ( 4.34 sec) h2o_dip06a.inp 0.09406754787 OK ( 6.08 sec) h2o_dip06.inp 0.1132629666 OK ( 7.52 sec) h2o_dip07.inp 0.1712863223 OK ( 3.65 sec) h2o_dip08.inp 0.150416155 OK ( 3.93 sec) h2o_dip09.inp 0.1010812667 OK ( 4.62 sec) h2o_dip10.inp 0.1506442669 OK ( 6.09 sec) h2o_dip11.inp 0.08046596943 OK ( 7.62 sec) h2o_dip11b.inp 0.1046783639 OK ( 7.88 sec) h2o_dip12.inp 0.379667325 OK ( 14.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-4 (151 of 556) done in 87.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 8.74 sec) h2o_f02.inp -17.10271326 OK ( 6.88 sec) h2o_f03.inp -17.00411158 OK ( 7.13 sec) h2o_f04.inp -17.04707452 OK ( 6.61 sec) h2o_f05.inp -17.24250916 OK ( 6.67 sec) h2o_f06.inp -17.24250916 OK ( 5.83 sec) h2o_f07.inp -17.23463664 OK ( 6.50 sec) h2o_f08a.inp -17.23033099 OK ( 8.45 sec) h2o_f08b.inp -17.23207214 OK ( 10.61 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.60 sec) CH2O_stda-xtb-s_virtual_shift.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK water_xTB_virtual_shift.inp:TDDFPT_Check_Energy 0.23616331 OK ( 6.08 sec) water_xTB_virtual_shift.inp:TDDFPT_Check_Osc_Strength 0.27440134 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda-force (152 of 556) done in 74.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735568 OK ( 1.66 sec) dftd3_t5.inp -0.0001209522592 OK ( 2.02 sec) dftd3_t6.inp -84.29849827 OK ( 5.65 sec) dftd3_t7.inp -84.29848849 OK ( 5.21 sec) dftd3_t8.inp -0.00115782786 OK ( 3.97 sec) dftd3_t9.inp -0.001157726418 OK ( 1.86 sec) dftd3_t10.inp -0.001174032407 OK ( 1.81 sec) dftd3_actinides.inp -0.002630349721 OK ( 4.85 sec) dftd3_t11.inp -84.2985048 OK ( 5.41 sec) dftd3_t12.inp -0.001174032407 OK ( 2.19 sec) dftd3_t13.inp -0.0004508220741 OK ( 1.28 sec) dftd3_t14.inp -0.0002237585175 OK ( 1.35 sec) dftd3_t15.inp -0.0002237585175 OK ( 1.29 sec) dftd3_t16.inp -242.4422924 OK ( 1.76 sec) argon-vdW-DF1.inp -85.04054535 OK ( 2.27 sec) argon-vdW-DF2.inp -85.20254545 OK ( 2.62 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 2.29 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 2.22 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 2.20 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 2.46 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 2.18 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 3.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-vdw-corr-2 (153 of 556) done in 60.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 3.47 sec) extrap-2.inp -34.29743947 OK ( 3.33 sec) extrap-3.inp -34.29743947 OK ( 2.81 sec) extrap-4.inp -34.29743962 OK ( 4.21 sec) extrap-5.inp -34.29743947 OK ( 2.93 sec) extrap-6.inp -34.2974397 OK ( 2.62 sec) extrap-7.inp -34.29743792 OK ( 2.58 sec) extrap-8.inp -34.29743943 OK ( 3.59 sec) extrap-9.inp -34.29743947 OK ( 2.99 sec) extrap-10.inp:E_total -34.28459998 OK ( 6.59 sec) extrap-10.inp:gext 0.0636420418 OK extrap-11.inp:E_total -34.28459999 OK ( 4.86 sec) extrap-11.inp:gext 0.0782301061 OK extrap-1-far.inp -34.03789069 OK ( 2.68 sec) extrap-2-far.inp -34.03789067 OK ( 2.63 sec) extrap-3-far.inp -34.03789067 OK ( 2.37 sec) extrap-4-far.inp -34.03789067 OK ( 2.53 sec) extrap-5-far.inp -34.03789067 OK ( 3.11 sec) extrap-6-far.inp -34.03789056 OK ( 2.73 sec) extrap-7-far.inp -34.03789067 OK ( 2.51 sec) extrap-8-far.inp -34.03789088 OK ( 3.60 sec) extrap-9-far.inp -34.03789067 OK ( 2.66 sec) extrap-10-far.inp:E_total -34.30871216 OK ( 4.82 sec) extrap-10-far.inp:gext 0.0320602668 OK extrap-11-far.inp:E_total -34.30871217 OK ( 5.24 sec) extrap-11-far.inp:gext 0.0855824003 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-md-extrap (154 of 556) done in 74.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 20.88 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 18.96 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 15.44 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 12.82 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256612 OK ( 37.46 sec) evGW_OH_PBE.inp -16.41492052 OK ( 15.23 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 11.03 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 10.39 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 11.08 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 16.75 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 13.13 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 13.06 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 13.23 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 13.26 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 13.93 sec) static_COHSEX_H2O_PBE.inp 18.445 OK ( 11.84 sec) static_COHSEX_H2O_PBE_HFX_window.inp 18.021 OK ( 12.07 sec) BSE_static_COHSEX_H2O_PBE_diagonal_TDA.inp 9.9944 OK ( 12.39 sec) BSE_static_COHSEX_H2O_PBE_qp_update.inp 9.8616 OK ( 11.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw (155 of 556) done in 284.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-4 he_ot_fixed.inp:E_total -2.894663581 OK ( 2.34 sec) he_ot_fixed.inp:N_special_kpoints 4 OK he_ot_fixed_s_inverse.inp:E_total -2.894663581 OK ( 2.34 sec) he_ot_fixed_s_inverse.inp:N_special_kpoints 4 OK he_ot_fixed_strict.inp:E_total -2.894663581 OK ( 2.60 sec) he_ot_fixed_strict.inp:N_special_kpoints 4 OK he_ot_fixed_strict_full_all.inp:E_total -2.894663581 OK ( 2.04 sec) he_ot_fixed_strict_full_all.inp:N_special_kpoints 4 OK he_ot_fixed_strict_lbfgs.inp:E_total -2.894663581 OK ( 2.47 sec) he_ot_fixed_strict_lbfgs.inp:N_special_kpoints 4 OK he_ot_fixed_diis.inp:E_total -2.894663581 OK ( 1.81 sec) he_ot_fixed_diis.inp:N_special_kpoints 4 OK he_ot_fixed_diis_rotation.inp:E_total -2.894663581 OK ( 2.43 sec) he_ot_fixed_diis_rotation.inp:N_special_kpoints 4 OK he_ot_fixed_lbfgs_rotation.inp:E_total -2.894663581 OK ( 2.27 sec) he_ot_fixed_lbfgs_rotation.inp:N_special_kpoints 4 OK he_ot_fixed_full_all_rotation.inp:E_total -2.894663581 OK ( 2.17 sec) he_ot_fixed_full_all_rotation.inp:N_special_kpoints 4 OK li_ot_fixed_uks.inp:E_total -7.304793045 OK ( 1.83 sec) li_ot_fixed_uks.inp:N_special_kpoints 1 OK li_ot_fixed_uks_diis.inp:E_total -7.304793044 OK ( 1.57 sec) li_ot_fixed_uks_diis.inp:N_special_kpoints 1 OK li_ot_fixed_uks_full_all.inp:E_total -7.304793045 OK ( 1.45 sec) li_ot_fixed_uks_full_all.inp:N_special_kpoints 1 OK li_ot_fixed_uks_lbfgs_rotation.inp:E_total -7.30479343 OK ( 1.71 sec) li_ot_fixed_uks_lbfgs_rotation.inp:N_special_kpoints 1 OK li_ot_fixed_uks_strict_diis.inp:E_total -7.304793044 OK ( 2.14 sec) li_ot_fixed_uks_strict_diis.inp:N_special_kpoints 1 OK li_ot_fixed_uks_strict_restart.inp:E_total -7.304793044 OK ( 1.13 sec) li_ot_fixed_uks_strict_restart.inp:N_special_kpoints 1 OK li_ot_fixed_uks_restart.inp:E_total -7.304793044 OK ( 1.05 sec) li_ot_fixed_uks_restart.inp:N_special_kpoints 1 OK lih_ot_fixed_force_stress.inp:E_total -7.887175454 OK ( 7.18 sec) lih_ot_fixed_force_stress.inp:M072 0.125935755 OK lih_ot_fixed_force_stress.inp:M031 -12760.26728 OK lih_ot_fixed_force_stress.inp:N_special_kpoints 1 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-4 (156 of 556) done in 38.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.399634545 OK ( 10.82 sec) CH3-PBE0.inp -7.400420601 OK ( 9.01 sec) CH3-PBE0_TC.inp -7.382765124 OK ( 10.81 sec) CH4-HSE06.inp -8.078144862 OK ( 6.52 sec) CH4-HSE06_2.inp -8.078144862 OK ( 6.12 sec) CH4-HSE06_TC_2.inp -8.078144862 OK ( 7.81 sec) CH4-rsLDA.inp -8.481375166 OK ( 7.15 sec) CH4-PBE0.inp -8.079211085 OK ( 5.44 sec) CH4-PBE0_TC.inp -8.06556959 OK ( 8.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-wfn-fitting (157 of 556) done in 72.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.085 OK ( 9.09 sec) O2-UKS-NMR-2.inp 681.551 OK ( 9.30 sec) O2-UKS-NMR-3.inp 681.335 OK ( 8.01 sec) O2-UKS-NMR-4.inp 714.211 OK ( 4.67 sec) O2-UKS-NMR-5.inp 681.487 OK ( 8.78 sec) O2-UKS-NMR-6.inp 681.472 OK ( 8.64 sec) O2-UKS-NMR-7.inp 681.242 OK ( 8.00 sec) O2-UKS-NMR-8.inp 681.439 OK ( 8.02 sec) O2-UKS-NMR-9.inp 681.319 OK ( 7.49 sec) O2-UKS-NMR-10.inp 681.278 OK ( 11.80 sec) O2-UKS-NMR-11.inp 681.554 OK ( 13.78 sec) O2-UKS-NMR-12.inp 683.736 OK ( 12.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-uks-1 (158 of 556) done in 110.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-dft h2_2-2.inp 3.69373843 OK ( 5.04 sec) h2_manual_1+2.inp 3.69373843 OK ( 4.08 sec) h2_manual_1+3.inp 3.69884091 OK ( 4.08 sec) h2_manual_1+4.inp 3.86984321 OK ( 4.47 sec) h2_manual_1+2_1+3.inp 8.68621321 OK ( 5.01 sec) h2_manual_1+3_1+2.inp 8.68621321 OK ( 5.90 sec) h2_manual_UKS_1+2.inp 8.52386601 OK ( 6.37 sec) h2_lr_trunc.inp 6.68026227 OK ( 9.36 sec) h2_as_xc_section.inp 6.70128388 OK ( 11.48 sec) h2_as_mixing.inp:M092 3.69373843 OK ( 4.88 sec) h2_as_mixing.inp:AS_NMIXING_deprecated - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-dft (159 of 556) done in 60.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-4 h2o_t09.inp - OK ( 10.82 sec) h2o_t10.inp - OK ( 10.87 sec) h2o_t11.inp - OK ( 14.63 sec) h2o_t12.inp - OK ( 16.09 sec) bnt1.inp - OK ( 11.03 sec) bnt2.inp - OK ( 10.70 sec) bnt3.inp - OK ( 7.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-4 (160 of 556) done in 82.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-cubic-scaling-2 H2O_md.inp -17.13927411 OK ( 6.66 sec) H2O_md_periodic.inp -17.15231032 OK ( 9.56 sec) H2O_dh_admm.inp -17.3969899 OK ( 8.58 sec) H2O_dh_meta.inp -17.17033834 OK ( 30.88 sec) H2O_dh_stress.inp 247150.9734 OK ( 15.95 sec) CH3_md_admm.inp -7.358442829 WRONG RESULT ( 28.32 sec) CH3_md_periodic.inp -6.831458657 OK ( 20.26 sec) H2O_added_mos.inp - OK ( 11.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-cubic-scaling-2 (161 of 556) done in 132.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 5.27 sec) h2o_apt_dyn.inp -0.776093 OK ( 18.95 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 4.04 sec) h2o_apt_uks.inp -0.879582 OK ( 10.87 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 10.18 sec) h2o_apt_loc.inp -0.879586 OK ( 7.14 sec) h2o_apt_pbc.inp -0.938707 OK ( 8.10 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 8.14 sec) h2o_aat.inp -0.857427 OK ( 9.63 sec) h2o_apt_fdiff.inp 0.0009336266 OK ( 4.03 sec) h2o_apt_r2scan_fdiff.inp -0.0070661291 OK ( 12.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdr (162 of 556) done in 98.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.40 sec) ch2o-2.inp -5.821590614 OK ( 0.52 sec) ch2o-3.inp -5.813734134 OK ( 0.35 sec) ch2o-r.inp -5.813734134 OK ( 0.35 sec) ch2o_force.inp 1e-08 OK ( 1.22 sec) ch2o_uks_force.inp 1e-08 OK ( 1.65 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_stress_sum 1.832e-09 OK ( 0.99 sec) dftb_nonscc_ch2o_mol_debug.inp:DEBUG_force_sum 1e-08 OK dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_stress_sum 8.54e-10 OK ( 0.54 sec) dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_periodic_stress_sum 5.07e-10 OK dftb_nonscc_ch2o_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK dftb_nonscc_ch2o_x_kp_debug.inp:N_special_kpoints 1 OK h2-1.inp -0.7087556536 OK ( 0.29 sec) h2-2.inp -0.7087556536 OK ( 0.30 sec) h2-3.inp -0.7087556536 OK ( 0.29 sec) h2-4.inp -0.710429534 OK ( 0.55 sec) h2o-32_1.inp -131.0863694 OK ( 0.90 sec) h2o-32_2.inp -131.0799969 OK ( 0.76 sec) h2o-32_3.inp -131.0752091 OK ( 0.64 sec) h2o-32_4.inp -131.0752091 OK ( 4.39 sec) MoS.inp -2.996161829 OK ( 0.29 sec) n2.inp -4.865607296 OK ( 0.26 sec) s2.inp -4.837318101 OK ( 0.38 sec) ch2o_atprop.inp -5.812814203 OK ( 0.26 sec) MoS_atprop.inp -2.996161829 OK ( 0.41 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.96 sec) co2_1.inp -8.555862466 OK ( 0.23 sec) co2_2.inp -8.555862466 OK ( 0.26 sec) co2_3.inp -8.555862466 OK ( 0.29 sec) si_kp1.inp -10.06358203 OK ( 5.84 sec) si_kp_stress.inp:E_total -10.05636444 OK ( 0.85 sec) si_kp_stress.inp:N_special_kpoints 4 OK si_kp_stress.inp:M042 3.076e-09 OK si_kp2.inp - OK ( 1.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-nonscc (163 of 556) done in 25.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.25 sec) O2.inp -23.35034419 OK ( 1.61 sec) H2O-3.inp -23.37414918 OK ( 5.46 sec) N3-rp_colvar.inp -270.2156344 OK ( 4.09 sec) Periclase.inp -44.9984819 OK ( 1.75 sec) Periclase_2.inp -42.82308227 OK ( 4.52 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.01 sec) LM-KSDO.inp -5270.281693 OK ( 7.27 sec) LM-KSDO-D.inp -5270.377102 OK ( 9.90 sec) SiO2.inp -2190.754856 OK ( 3.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-3-2 (164 of 556) done in 40.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02733905 OK ( 8.63 sec) argon06.inp -85.18920857 OK ( 5.50 sec) argon07.inp -85.02030592 OK ( 19.83 sec) argon08.inp -85.02675157 OK ( 16.75 sec) argon09.inp -85.02787776 OK ( 6.79 sec) argon10.inp -85.0278647 OK ( 8.89 sec) argon11.inp -84.67570251 OK ( 14.78 sec) argon12.inp -84.67572085 OK ( 17.48 sec) argon13.inp -84.81673426 OK ( 6.94 sec) argon14.inp -84.69943318 OK ( 2.74 sec) argon-beef.inp -42.46387625 OK ( 7.03 sec) dftd3bj_t1.inp -0.003551237821 OK ( 0.73 sec) dftd3bj_skala.inp -0.005594946231 OK ( 0.68 sec) dftd3bj_t2.inp -0.05897356221 OK ( 1.52 sec) dftd3bj_t3.inp -0.001124240039 OK ( 3.66 sec) dftd3bj_t4.inp -84.29821632 OK ( 5.31 sec) dftd3bj_t5.inp -233.8983502 OK ( 2.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-vdw-corr-3 (165 of 556) done in 129.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-selection h2o_canonical.inp:E_total -16.81150876 OK ( 5.56 sec) h2o_canonical.inp:M092 32.29178404 OK h2o_manual.inp:E_total -16.81150876 OK ( 4.74 sec) h2o_manual.inp:M092 32.29178404 OK h2o_manual_noncontiguous.inp:E_total -16.81150876 OK ( 4.45 sec) h2o_manual_noncontiguous.inp:M092 23.05506539 OK h2o_canonical_occupied.inp:E_total -16.81150876 OK ( 4.45 sec) h2o_canonical_occupied.inp:M092 17.92355413 OK h2o_ot_canonical.inp:E_total -16.81150876 OK ( 5.14 sec) h2o_ot_canonical.inp:M092 17.92355415 OK h2o_manual_occupied.inp:E_total -16.81150876 OK ( 4.44 sec) h2o_manual_occupied.inp:M092 17.33228483 OK h2o_ot_manual.inp:E_total -16.81150876 OK ( 5.07 sec) h2o_ot_manual.inp:M092 17.33228485 OK h2o_ot_canonical_virtual.inp:E_total -16.81150876 OK ( 7.01 sec) h2o_ot_canonical_virtual.inp:M092 32.29178545 OK h2o_ot_manual_virtual.inp:E_total -16.81150876 OK ( 7.35 sec) h2o_ot_manual_virtual.inp:M092 32.29178527 OK h2o_diag_forces.inp:E_total -16.81150876 OK ( 4.07 sec) h2o_diag_forces.inp:Atomic_force_1_z -0.0127900511 OK h2o_ot_forces.inp:E_total -16.81150876 OK ( 4.77 sec) h2o_ot_forces.inp:Atomic_force_1_z -0.01279005 OK h2o_otloc_manual.inp -16.81150876 OK ( 7.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-selection (166 of 556) done in 64.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-1-spg c_cell_opt_kpsym_guard.inp 1 OK ( 7.13 sec) c_debug_kpsym_default.inp 3 OK ( 3.13 sec) c_debug_kpsym_full.inp 3 OK ( 3.09 sec) c_geo_opt_kpsym_spglib.inp 1 OK ( 6.01 sec) c_spglib_backend_gamma_real_wfn.inp:E_total -45.1038466 OK ( 4.28 sec) c_spglib_backend_gamma_real_wfn.inp:N_special_kpoints 1 OK h_spglib_sym_red.inp -4.349166469 OK ( 3.12 sec) h_spglib_sym_red_restart.inp -4.349166473 OK ( 1.53 sec) h_hex_c3_sym_red.inp:E_total -9.176918562 OK ( 5.02 sec) h_hex_c3_sym_red.inp:N_special_kpoints 9 OK h_hex_c3_gamma_spglib.inp:E_total -9.298409411 OK ( 3.88 sec) h_hex_c3_gamma_spglib.inp:N_special_kpoints 8 OK h_hex_c3_gamma_macdonald_spglib.inp:E_total -9.298662235 OK ( 2.49 sec) h_hex_c3_gamma_macdonald_spglib.inp:N_special_kpoints 12 OK he_monoclinic_full_symmetry.inp:E_total -11.32544952 OK ( 3.87 sec) he_monoclinic_full_symmetry.inp:N_special_kpoints 2 OK he_monoclinic_full_symmetry_debug.inp:DEBUG_stress_sum 5.36e-10 OK ( 30.00 sec) he_monoclinic_full_symmetry_debug.inp:DEBUG_force_sum - OK he_monoclinic_full_symmetry_debug.inp:N_special_kpoints 4 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-1-spg (167 of 556) done in 73.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-5 F2.inp - OK ( 5.10 sec) h2o.inp -17.26044866 OK ( 2.54 sec) h2o_fine_xc.inp -17.26044778 OK ( 3.89 sec) h2o-gapw-pbe-full-stress-debug-1.inp - OK ( 28.94 sec) h2o-gapw_xc-force-1.inp - OK ( 6.06 sec) h2o-gapw_xc-stress-debug-1.inp - OK ( 17.26 sec) h2o-gapw_xc-full-stress-1.inp:M011 -17.25633367 OK ( 3.83 sec) h2o-gapw_xc-full-stress-1.inp:M031 3918.830026 OK h2o-uzh-gapw-force-1.inp - OK ( 5.07 sec) h2o-uzh-gapw-stress-debug-1.inp - OK ( 3.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-5 (168 of 556) done in 75.97 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp:TDDFPT_Check_Energy 0.54888002 OK ( 4.88 sec) H2O_GAPW_1.inp:TDDFPT_Check_Osc_Strength 0.17671315 OK H2O_GAPW_2.inp:TDDFPT_Check_Energy 0.59094297 OK ( 4.14 sec) H2O_GAPW_2.inp:TDDFPT_Check_Osc_Strength 0.17438847 OK H2O_GAPW_3.inp:TDDFPT_Check_Energy 0.60931163 OK ( 5.14 sec) H2O_GAPW_3.inp:TDDFPT_Check_Osc_Strength 0.16034092 OK H2O_GAPW_4.inp:TDDFPT_Check_Energy 0.61945143 OK ( 5.35 sec) H2O_GAPW_4.inp:TDDFPT_Check_Osc_Strength 0.24722661 OK H2O_GAPW_5.inp:TDDFPT_Check_Energy 0.54887318 OK ( 6.52 sec) H2O_GAPW_5.inp:TDDFPT_Check_Osc_Strength 0.17671858 OK H2O_GAPW_6.inp:TDDFPT_Check_Energy 0.6093517 OK ( 7.85 sec) H2O_GAPW_6.inp:TDDFPT_Check_Osc_Strength 0.16030603 OK H2O_GAPW_XC_1.inp:TDDFPT_Check_Energy 0.61945108 OK ( 6.94 sec) H2O_GAPW_XC_1.inp:TDDFPT_Check_Osc_Strength 0.24727889 OK H2O_GAPW_XC_2.inp:TDDFPT_Check_Energy 0.81264169 OK ( 7.42 sec) H2O_GAPW_XC_2.inp:TDDFPT_Check_Osc_Strength 0.1932534 OK H2O_GAPW_XC_3.inp:TDDFPT_Check_Energy 0.84516609 OK ( 6.55 sec) H2O_GAPW_XC_3.inp:TDDFPT_Check_Osc_Strength 0.16080021 OK H2O_GAPW_XC_4.inp:TDDFPT_Check_Energy 0.84514609 OK ( 7.69 sec) H2O_GAPW_XC_4.inp:TDDFPT_Check_Osc_Strength 0.1608769 OK H2O_GAPW_1_triplet.inp:TDDFPT_Check_Energy 0.50962235 OK ( 3.92 sec) H2O_GAPW_1_triplet.inp:TDDFPT_Check_Osc_Strength - OK Ne_GAPW_triplet.inp:TDDFPT_Check_Energy 1.669702 OK ( 3.18 sec) Ne_GAPW_triplet.inp:TDDFPT_Check_Osc_Strength - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-gapw (169 of 556) done in 69.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-linearized h2_linrtbse_tda.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 57.15 sec) h2_linrtbse_tda.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda.inp:LinRTBSE_static_pol_xx 0.8745992127 OK h2_linrtbse_abba.inp:LinRTBSE_1st_excit_ener 17.4343 OK ( 67.60 sec) h2_linrtbse_abba.inp:LinRTBSE_2nd_excit_ener 30.0485 OK h2_linrtbse_abba.inp:LinRTBSE_3rd_excit_ener 42.229 OK h2_linrtbse_abba.inp:LinRTBSE_static_pol_xx 0.6564333749 OK h2_linrtbse_tda_kernels_off.inp:LinRTBSE_1st_excit_ener 25.4437 OK ( 48.72 sec) h2_linrtbse_tda_kernels_off.inp:LinRTBSE_2nd_excit_ener 38.2213 OK h2_linrtbse_tda_kernels_off.inp:LinRTBSE_3rd_excit_ener 51.665 OK h2_linrtbse_tda_kernels_off.inp:LinRTBSE_static_pol_xx 1.183130163 OK h2_linrtbse_abba_kernels_off.inp:LinRTBSE_1st_excit_ener 25.4437 OK ( 65.01 sec) h2_linrtbse_abba_kernels_off.inp:LinRTBSE_2nd_excit_ener 38.2213 OK h2_linrtbse_abba_kernels_off.inp:LinRTBSE_3rd_excit_ener 51.665 OK h2_linrtbse_abba_kernels_off.inp:LinRTBSE_static_pol_xx 1.183130163 OK h2_linrtbse_abba_cutoff.inp:LinRTBSE_1st_excit_ener 17.4511 OK ( 96.86 sec) h2_linrtbse_abba_cutoff.inp:LinRTBSE_2nd_excit_ener 30.0915 OK h2_linrtbse_abba_cutoff.inp:LinRTBSE_3rd_excit_ener 42.2515 OK h2_linrtbse_abba_cutoff.inp:LinRTBSE_static_pol_xx 0.6552572951 OK h2_linrtbse_tda_static_pol_enforce_dt.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 67.76 sec) h2_linrtbse_tda_static_pol_enforce_dt.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_static_pol_enforce_dt.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_static_pol_enforce_dt.inp:LinRTBSE_static_pol_xx 1.230418531 OK h2_linrtbse_tda_static_pol_shift_enforce_dt.inp:LinRTBSE_1st_excit_ener 18.0137 OK ( 82.66 sec) h2_linrtbse_tda_static_pol_shift_enforce_dt.inp:LinRTBSE_2nd_excit_ener 30.2577 OK h2_linrtbse_tda_static_pol_shift_enforce_dt.inp:LinRTBSE_3rd_excit_ener 42.5562 OK h2_linrtbse_tda_static_pol_shift_enforce_dt.inp:LinRTBSE_static_pol_xx 1.230594215 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-linearized (170 of 556) done in 485.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 3.55 sec) almo-no-deloc.inp -137.5573048 OK ( 2.79 sec) s-almo-no-deloc.inp -376.1008303 OK ( 11.54 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 12.27 sec) FH-chain.inp -98.10832 OK ( 5.16 sec) ion-pair.inp -115.0062797 OK ( 17.72 sec) LiF.inp -127.5393195 OK ( 7.25 sec) zero-electron-frag.inp -98.72860526 OK ( 6.08 sec) matrix-iterate.inp -127.3791245 OK ( 7.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-2 (171 of 556) done in 73.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.35 sec) H2OandI-dangchang.inp -2.649722647 OK ( 4.22 sec) deca_cg.inp -0.7108721183 OK ( 0.26 sec) deca_sc.inp -0.2527794713 OK ( 0.33 sec) ethanol_cg.inp -0.09237742877 OK ( 0.22 sec) ethanol_sc.inp -0.09237742877 OK ( 0.24 sec) nacl_cg.inp -160.3038542 OK ( 0.59 sec) nacl_sc.inp -160.3038542 OK ( 0.87 sec) quartz_cg.inp 11.09181946 OK ( 5.77 sec) quartz_sc.inp 11.09181946 OK ( 5.56 sec) flibe.inp -1.175120404 OK ( 0.30 sec) fli_small1.inp 1.310083444 OK ( 0.24 sec) fli_small2.inp -0.280532103 OK ( 0.27 sec) fli_small3.inp -0.2042610216 OK ( 0.26 sec) KCl.inp -24.17934865 OK ( 0.91 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.27 sec) H2O-dimer-ref.inp - OK ( 0.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-pol (172 of 556) done in 20.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-linearized-rirs h2_linrtbse_abba_rirs.inp:LinRTBSE_1st_excit_ener 17.4343 OK ( 64.30 sec) h2_linrtbse_abba_rirs.inp:LinRTBSE_2nd_excit_ener 30.0485 OK h2_linrtbse_abba_rirs.inp:LinRTBSE_3rd_excit_ener 42.2291 OK h2_linrtbse_abba_rirs.inp:LinRTBSE_static_pol_xx 0.6564337789 OK h2_linrtbse_tda_full_rirs.inp:LinRTBSE_1st_excit_ener 18.0139 OK ( 58.77 sec) h2_linrtbse_tda_full_rirs.inp:LinRTBSE_2nd_excit_ener 30.2588 OK h2_linrtbse_tda_full_rirs.inp:LinRTBSE_3rd_excit_ener 42.5588 OK h2_linrtbse_tda_full_rirs.inp:LinRTBSE_static_pol_xx 0.8746240511 OK h2_linrtbse_tda_full_rirs_gridsel3.inp:RIRS_Grid 272 OK ( 50.06 sec) h2_linrtbse_tda_full_rirs_gridsel3.inp:LinRTBSE_1st_excit_ener 18.0139 OK h2_linrtbse_tda_full_rirs_gridsel3.inp:LinRTBSE_2nd_excit_ener 30.2588 OK h2_linrtbse_tda_full_rirs_gridsel3.inp:LinRTBSE_3rd_excit_ener 42.5588 OK h2_linrtbse_tda_full_rirs_gridsel3.inp:LinRTBSE_static_pol_xx 0.8746240511 OK h2_linrtbse_abba_full_rirs.inp:LinRTBSE_1st_excit_ener 17.4346 OK ( 87.72 sec) h2_linrtbse_abba_full_rirs.inp:LinRTBSE_2nd_excit_ener 30.0496 OK h2_linrtbse_abba_full_rirs.inp:LinRTBSE_3rd_excit_ener 42.2317 OK h2_linrtbse_abba_full_rirs.inp:LinRTBSE_static_pol_xx 0.6564677894 OK h2_linrtbse_tda_full_rirs_w0cut_wide.inp:LinRTBSE_1st_excit_ener 18.0139 OK ( 70.66 sec) h2_linrtbse_tda_full_rirs_w0cut_wide.inp:LinRTBSE_2nd_excit_ener 30.2588 OK h2_linrtbse_tda_full_rirs_w0cut_wide.inp:LinRTBSE_3rd_excit_ener 42.5588 OK h2_linrtbse_tda_full_rirs_w0cut_wide.inp:LinRTBSE_static_pol_xx 0.8746240511 OK h2_linrtbse_tda_full_rirs_w0cut.inp:LinRTBSE_1st_excit_ener 23.4511 OK ( 68.50 sec) h2_linrtbse_tda_full_rirs_w0cut.inp:LinRTBSE_2nd_excit_ener 35.8544 OK h2_linrtbse_tda_full_rirs_w0cut.inp:LinRTBSE_3rd_excit_ener 48.3109 OK h2_linrtbse_tda_full_rirs_w0cut.inp:LinRTBSE_static_pol_xx 1.129378784 OK h2_linrtbse_abba_full_rirs_w0cut.inp:LinRTBSE_1st_excit_ener 23.2935 OK ( 85.27 sec) h2_linrtbse_abba_full_rirs_w0cut.inp:LinRTBSE_2nd_excit_ener 35.6282 OK h2_linrtbse_abba_full_rirs_w0cut.inp:LinRTBSE_3rd_excit_ener 48.1828 OK h2_linrtbse_abba_full_rirs_w0cut.inp:LinRTBSE_static_pol_xx 0.9935715406 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-linearized-rirs (173 of 556) done in 485.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rVV10 Ar_energy.inp -84.67568955 OK ( 5.76 sec) Ar_force.inp - OK ( 10.14 sec) Ar_stress.inp 18822.47493 OK ( 6.07 sec) Ar_polar.inp - OK ( 38.05 sec) h2o_nlcc.inp - OK ( 14.19 sec) h2o_polar.inp - OK ( 59.95 sec) h2o_dcdft-1.inp - OK ( 5.86 sec) h2o_dcdft-2.inp - OK ( 4.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rVV10 (174 of 556) done in 145.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp:E_total -7.400420601 OK ( 11.30 sec) CH3-BP-MO_DIAG.inp:S2_estimate 0.754705 OK CH3-BP-MO_NO_DIAG.inp:E_total -7.400420601 OK ( 14.02 sec) CH3-BP-MO_NO_DIAG.inp:S2_estimate 0.754705 OK CH3-BP-NONE.inp:E_total -7.397721995 OK ( 9.53 sec) CH3-BP-NONE.inp:S2_estimate 0.754613 OK CH3-BP-NONE_OT_OFF.inp:E_total -7.398047946 OK ( 6.32 sec) CH3-BP-NONE_OT_OFF.inp:S2_estimate 0.754775 OK CH3-BP-NO_CORR_GPW.inp:E_total -7.42984195 OK ( 7.24 sec) CH3-BP-NO_CORR_GPW.inp:S2_estimate 0.754693 OK CH3-BP-NO_CORR_GAPW.inp:E_total -39.16560927 OK ( 10.53 sec) CH3-BP-NO_CORR_GAPW.inp:S2_estimate 0.772334 OK H2O-admm-emd.inp -16.8569938 OK ( 5.41 sec) H2O-admm-emd_lsd.inp -16.87549137 OK ( 12.35 sec) H2-admm-rtp.inp -0.7637961049 OK ( 5.80 sec) H2-admm-rtp_restart.inp -0.7637961046 OK ( 3.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-1 (175 of 556) done in 86.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 1.76 sec) TNF2_OPLS.inp -0.0322647031 OK ( 1.88 sec) H+.inp -0.0002747866498 OK ( 0.82 sec) ef.inp 0.0002374429735 OK ( 0.21 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.76 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.25 sec) multipole_charge.inp -15.28764244 OK ( 0.23 sec) multipole_charge_check.inp -15.28764165 OK ( 0.22 sec) multipole_charge2.inp 6.59667401 OK ( 0.22 sec) multipole_charge3.inp 2.73306025 OK ( 0.23 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.24 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.22 sec) multipole_dipole.inp -0.01081858895 OK ( 0.22 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.21 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.22 sec) multipole_zero.inp 0.1138900356 OK ( 0.21 sec) deca_ala_include.inp -1.036150905 OK ( 0.29 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 0.67 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 0.59 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.13 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.44 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.42 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 1.34 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 1.16 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.28 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 0.51 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-1-3 (176 of 556) done in 15.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.34988521 OK ( 8.72 sec) CH2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.087968314 OK CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Energy 0.2121448 OK ( 11.73 sec) CH2Oplus_tddfpt_stda-lsd.inp:TDDFPT_Check_Osc_Strength 0.05544372 OK CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.12545206 OK ( 20.42 sec) CH2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 5.5661941e-07 OK CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Energy 0.15510492 OK ( 19.25 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp:TDDFPT_Check_Osc_Strength 1.8310196e-08 OK CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Energy 0.15048266 OK ( 0.39 sec) CH2O_tddfpt_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 2.2529031e-11 OK CH2O_stda-xtb-s.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.41 sec) CH2O_stda-xtb-s.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK CH2O_stda-dip.inp:TDDFPT_Check_Energy 0.077915833 OK ( 0.43 sec) CH2O_stda-dip.inp:TDDFPT_Check_Osc_Strength 1.0083285e-11 OK H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Energy 0.59965755 OK ( 17.97 sec) H2O_tddfpt_stda-pbe-s.inp:TDDFPT_Check_Osc_Strength 0.29153549 OK H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Energy 0.4633292 OK ( 34.42 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp:TDDFPT_Check_Osc_Strength 0.49007769 OK H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Energy 0.59556514 OK ( 20.02 sec) H2O_tddfpt_stda-pbe-t.inp:TDDFPT_Check_Osc_Strength - OK H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Energy 0.63739107 OK ( 18.10 sec) H2O_tddfpt_stda-pbe0-s.inp:TDDFPT_Check_Osc_Strength 0.28237239 OK H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Energy 0.63348851 OK ( 13.25 sec) H2O_tddfpt_stda-pbe0-t.inp:TDDFPT_Check_Osc_Strength - OK H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.17314732 OK ( 2.05 sec) H2O_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 13.595821 OK NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Energy 0.37561348 OK ( 4.78 sec) NO_tddfpt_stda-s-1.inp:TDDFPT_Check_Osc_Strength 0.043014553 OK water_xTB.inp:TDDFPT_Check_Energy 0.12591628 OK ( 4.38 sec) water_xTB.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK water_xTBi_NTO.inp:TDDFPT_Check_Energy 0.12591628 OK ( 4.30 sec) water_xTBi_NTO.inp:TDDFPT_Check_Osc_Strength 0.51465005 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-stda (177 of 556) done in 180.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.36 sec) H2O-32_PME.inp -0.6115441813 OK ( 1.54 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.60 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.42 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.39 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.41 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.43 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.44 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.56 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.39 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.50 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.42 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.44 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.62 sec) water_IPBV.inp -7.744266187 OK ( 1.37 sec) water_IPBV_flex.inp -6.428099995 OK ( 1.26 sec) sod.inp 11.94215043 OK ( 0.29 sec) sod2.inp 11.94215043 OK ( 0.29 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.35 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.24 sec) nacl_wat.inp -9.110296224 OK ( 1.53 sec) H2O-ST_debug.inp 1.97803e-06 OK ( 1.97 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 1.81 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 1.62 sec) H2O_cs_intra_debug.inp:M054 2.60434299e-18 OK ( 1.79 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-2 (178 of 556) done in 22.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 2.79 sec) H2-emd_EM.inp -0.9022400194 OK ( 2.96 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 2.04 sec) H2-rtp_CN.inp -0.9022396834 OK ( 2.09 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 2.31 sec) H2-emd_restart.inp -0.9022400194 OK ( 2.17 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 1.48 sec) H2-rtp_restart.inp -0.9022396835 OK ( 1.90 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 1.39 sec) H2-rtp-efield.inp -0.8312583089 OK ( 3.22 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 3.36 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 2.00 sec) H2-emd-efield.inp -0.8760125223 OK ( 3.41 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 3.45 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 3.50 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 2.07 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 4.47 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 4.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-2 (179 of 556) done in 49.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gpw-mol AR4_NATIVE_GPW_PBE_REFERENCE.inp -84.25426295 OK ( 1.82 sec) AR4_NATIVE_SKALA_GPW.inp:E_total -84.3435235 OK ( 6.68 sec) AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 31.99999996 OK AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK AR4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_weight_sum 1004.671808 OK H2O_NATIVE_GPW_PBE_REFERENCE.inp -17.20087371 OK ( 2.16 sec) H2O_NATIVE_SKALA_GPW.inp:E_total -17.06733787 OK ( 17.79 sec) H2O_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 8.000087041 OK H2O_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK H2_NATIVE_SKALA_GPW.inp:E_total -0.9796198716 OK ( 1.68 sec) H2_NATIVE_SKALA_GPW.inp:M033 -0.0001882192396 OK NE4_NATIVE_GPW_PBE_REFERENCE.inp -139.3613237 OK ( 1.55 sec) NE4_NATIVE_SKALA_GPW.inp:E_total -139.3772198 OK ( 5.67 sec) NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_electrons 31.99730835 OK NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_spin_moment - OK NE4_NATIVE_SKALA_GPW.inp:SKALA_GPW_feature_weight_sum 574.8501331 OK OH_NATIVE_GPW_PBE_UKS_REFERENCE.inp -16.52560011 OK ( 9.94 sec) OH_NATIVE_SKALA_GPW_UKS.inp:E_total -16.4080654 OK ( 10.64 sec) OH_NATIVE_SKALA_GPW_UKS.inp:SKALA_GPW_feature_electrons 7.000087026 OK OH_NATIVE_SKALA_GPW_UKS.inp:SKALA_GPW_feature_spin_moment 1.000012432 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gpw-mol (180 of 556) done in 57.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 3.81 sec) h2_gapw_2-2.inp:M092 4.08763868 OK h2_gapw_2-3.inp:E_total -1.127034819 OK ( 3.30 sec) h2_gapw_2-3.inp:M092 6.34131299 OK h2_gapw_2-4.inp:E_total -1.127034819 OK ( 3.36 sec) h2_gapw_2-4.inp:M092 10.57998079 OK h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 2.88 sec) h2_gapw_pp_2-2.inp:M092 4.08440576 OK h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 3.12 sec) h2_gapw_pp_2-3.inp:M092 6.33491632 OK h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 3.35 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 2.75 sec) h2_gpw_pp_2-2.inp:M092 4.08481738 OK h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 2.81 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 3.05 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 3.40 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK h2o_gpw_pade_gamma_kpoints.inp:E_total -17.15466408 OK ( 3.73 sec) h2o_gpw_pade_gamma_kpoints.inp:M092 28.21163259 OK ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 4.77 sec) ch2_gapw_2-3.inp:M092 50.38752327 OK ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 5.56 sec) ch2_gapw_pp_2-3.inp:M092 17.95445523 OK ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 5.17 sec) ch2_gpw_pp_2-3.inp:M092 17.9551329 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-1 (181 of 556) done in 51.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/MC/regtest MC_QS.inp -51.34794469 OK ( 6.25 sec) MC_QS_restart.inp -51.34909 OK ( 6.90 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 9.26 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 7.93 sec) GEMC_swap_box1.inp 0.558722 OK ( 13.65 sec) canonical.inp 0.55333815 OK ( 0.31 sec) canonical_bias.inp 0.38566238 OK ( 0.70 sec) virial.inp -723.498 OK ( 0.71 sec) hmc.inp -2.49775342 OK ( 10.11 sec) MC_QS_cluster.inp -123.5071437 OK ( 11.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/MC/regtest (182 of 556) done in 67.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-2 HF-1.inp -100.350971 OK ( 5.85 sec) HF-2.inp -100.1363353 OK ( 4.73 sec) HF-3.inp -100.3509806 OK ( 4.53 sec) HF-4.inp -100.2328546 OK ( 4.13 sec) HF-5.inp -100.1323043 OK ( 4.13 sec) h2o-uzh-gth-gapw_xc-force-1.inp - OK ( 9.08 sec) h2o-uzh-gth-gapw_xc-stress-debug-1.inp - OK ( 5.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-2 (183 of 556) done in 38.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ecp ICl_lanl2dz_gpw.inp -26.20823873 OK ( 48.18 sec) Rn_stuttgart_gapw.inp -29.58723937 OK ( 4.51 sec) SbH3_def2_gapw.inp -241.4147693 OK ( 3.63 sec) HCl_ccECP.inp -15.45770943 OK ( 2.72 sec) HCl_force.inp - OK ( 4.16 sec) ICl_lanl2dz_gapw_force.inp - OK ( 11.72 sec) ICl_lanl2dz_gapw_stress.inp - OK ( 9.59 sec) ICl_lanl2dz_gapw_xc_force.inp - OK ( 9.00 sec) ICl_lanl2dz_gapw_xc_stress.inp - OK ( 5.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ecp (184 of 556) done in 98.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-cdft H2_PBE_CDFT_REFERENCE.inp:E_total -1.157232743 OK ( 4.29 sec) H2_PBE_CDFT_REFERENCE.inp:M071 0.197625731 OK H2_GAUXC_MODEL_PBE_CDFT.inp:E_total -1.157229341 OK ( 4.22 sec) H2_GAUXC_MODEL_PBE_CDFT.inp:M071 0.1976240687 OK H2_SKALA_CDFT.inp 0.2165576563 OK ( 8.83 sec) H2_GAPW_SKALA_CDFT.inp 0.2288740313 OK ( 8.84 sec) H2_PBE_CDFT_CI_REFERENCE.inp:M073 345.3643291 OK ( 9.52 sec) H2_PBE_CDFT_CI_REFERENCE.inp:M077 -1.163090393 OK H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp:M073 345.3253801 OK ( 4.05 sec) H2_GAUXC_MODEL_PBE_CDFT_CI_NGROUPS.inp:M077 -1.163086679 OK H2_SKALA_CDFT_CI.inp -1.393348977 OK ( 16.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-cdft (185 of 556) done in 55.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.22 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.21 sec) 1He_PBE0.inp -2.894541926 OK ( 0.21 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.20 sec) 3He_PBE.inp -1.898978065 OK ( 0.20 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.24 sec) 3He_PBE0.inp -1.898189559 OK ( 0.25 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.23 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.26 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.25 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.21 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.25 sec) 1H2_PBE.inp -1.158884432 OK ( 121.56 sec) 3H2_PBE.inp -0.7952706724 OK ( 120.04 sec) 1H2_PBEsol.inp -1.140600615 OK ( 82.56 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 90.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-xc (186 of 556) done in 417.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-kpoints G0W0_kpoints_in_self_energy.inp 12.4044 OK ( 13.57 sec) G0W0_kpoints_in_self_energy_at_HSE06.inp 13.1171 OK ( 11.42 sec) G0W0_kpoints_in_self_energy_RI_overlap.inp 12.1041 OK ( 14.31 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX.inp 15.6799 OK ( 11.78 sec) G0W0_kpoints_in_self_energy_Sigmax_from_four_center_HFX_ADMM.inp 15.7547 OK ( 12.07 sec) G0W0_kpoints_in_self_energy_gap_printing.inp 18.7767 OK ( 15.54 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_alpha_gap_old 13.9025 OK ( 14.74 sec) G0W0_kpoints_in_self_energy_open_shell.inp:E_G0W0_beta_gap_old 27.5398 OK G0W0_IH_SOC.inp 16.7329 OK ( 5.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-kpoints (187 of 556) done in 99.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt H2O_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.60023224 OK ( 5.67 sec) H2O_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.29582687 OK H2O_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.28905515 OK ( 2.03 sec) H2O_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength - OK H2Oplus_tddfpt.inp:TDDFPT_Check_Energy 0.50554298 OK ( 34.41 sec) H2Oplus_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.066365983 OK NO_tddfpt-s-1.inp:TDDFPT_Check_Energy 0.31983661 OK ( 7.65 sec) NO_tddfpt-s-1.inp:TDDFPT_Check_Osc_Strength 0.00056540661 OK NO_tddfpt-t-1.inp:TDDFPT_Check_Energy 0.32431949 OK ( 7.10 sec) NO_tddfpt-t-1.inp:TDDFPT_Check_Osc_Strength 0.00061671143 OK H2O_tddfpt-s-2.inp:TDDFPT_Check_Energy 0.54339004 OK ( 2.10 sec) H2O_tddfpt-s-2.inp:TDDFPT_Check_Osc_Strength 0.80526481 OK H2O_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.54860456 OK ( 2.77 sec) H2O_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength - OK NO_tddfpt-t-2.inp:TDDFPT_Check_Energy 0.34034232 OK ( 8.01 sec) NO_tddfpt-t-2.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK H2O_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.57903031 OK ( 2.83 sec) H2O_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength - OK NO_tddfpt-s-3.inp:TDDFPT_Check_Energy 0.32633116 OK ( 6.47 sec) NO_tddfpt-s-3.inp:TDDFPT_Check_Osc_Strength 0.0010064162 OK NO_tddfpt-t-3.inp:TDDFPT_Check_Energy 0.34034232 OK ( 8.98 sec) NO_tddfpt-t-3.inp:TDDFPT_Check_Osc_Strength 0.00082370684 OK H2O_tddfpt_NTO.inp:TDDFPT_Check_Energy 0.54243167 OK ( 4.31 sec) H2O_tddfpt_NTO.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Energy 0.54243167 OK ( 3.55 sec) H2O_tddfpt_NTO_slist.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Energy 0.54243167 OK ( 2.89 sec) H2O_tddfpt_NTO_restart.inp:TDDFPT_Check_Osc_Strength 0.01674626 OK H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Energy 0.65826768 OK ( 2.18 sec) H2_kp_tddfpt_none_mp.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Energy 0.65826768 OK ( 2.31 sec) H2_kp_tddfpt_none_general.inp:TDDFPT_Check_Osc_Strength 0.36697616 OK H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Energy 0.46546554 OK ( 2.37 sec) H2_kp_tddfpt_none_sym.inp:TDDFPT_Check_Osc_Strength 0.51898266 OK H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Energy 0.65826768 OK ( 2.27 sec) H2_kp_tddfpt_none_scf_moment.inp:TDDFPT_Check_Osc_Strength 0.42166952 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt (188 of 556) done in 107.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-5-vib wat_freq.inp:Vib_freq 1736.710173 OK ( 0.81 sec) wat_freq.inp:Vib_frc_const 0.1224432947 OK wat_freq_norot.inp 1736.710173 OK ( 0.66 sec) wat_freq_freeze.inp -37.5932835 OK ( 0.61 sec) wat_mode_sel.inp - OK ( 0.70 sec) wat_mode_sel_range.inp - OK ( 0.70 sec) wat_md_vib_init.inp 167.182351 OK ( 0.75 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.77 sec) N3dye_geoopt.inp 0.5616272352 OK ( 37.53 sec) N3dye_vib_bfgs.inp 1505.256429 OK ( 3.70 sec) N3dye_vib_bfgs2.inp 1721.151825 OK ( 2.17 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 2.00 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 2.03 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 1.16 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 2.10 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 1.10 sec) argon_vib_molden_write.inp 33.24541708 OK ( 0.50 sec) argon_dimer_molden_read.inp 3.3386e-06 OK ( 0.26 sec) N3dye_geoopt_inverse.inp 0.5616277602 OK ( 11.32 sec) N3dye_vib_bfgs_inverse.inp 1721.580955 OK ( 2.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-5-vib (189 of 556) done in 70.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 13.62 sec) h2o_f13.inp -5.768600886 OK ( 6.60 sec) h2o_f14.inp -5.768600886 OK ( 7.69 sec) h2o_f15.inp - OK ( 2.81 sec) h2o_f16.inp - OK ( 4.19 sec) h2o_f17.inp - OK ( 3.68 sec) h2o_f18.inp -5.769047574 OK ( 7.99 sec) h2o_f19.inp - OK ( 5.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-stda-force (190 of 556) done in 52.30 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rixs CO-PBE0.inp:XAS_excit_ener 519.422017 OK ( 11.94 sec) CO-PBE0.inp:TDDFPT_Check_Energy 0.59233792 OK CO-PBE0.inp:TDDFPT_Check_Osc_Strength 0.067962638 OK CO-PBE0-res.inp:XAS_excit_ener 519.422017 OK ( 7.83 sec) CO-PBE0-res.inp:TDDFPT_Check_Energy 0.59421408 OK CO-PBE0-res.inp:TDDFPT_Check_Osc_Strength 0.074488966 OK CH3-PBE-roks.inp:XAS_excit_ener 265.667636 OK ( 15.00 sec) CH3-PBE-roks.inp:TDDFPT_Check_Energy 0.53118944 OK CH3-PBE-roks.inp:TDDFPT_Check_Osc_Strength 0.024402234 OK CH3-PBE-roks.inp:RIXS_absorption_dipole_squared 0.0045002 OK CH3-PBE-roks.inp:RIXS_emission_dipole_squared 0.00020821 OK CH3-PBE-uks.inp:XAS_excit_ener 265.746518 OK ( 13.13 sec) CH3-PBE-uks.inp:TDDFPT_Check_Energy 0.57948051 OK CH3-PBE-uks.inp:TDDFPT_Check_Osc_Strength 0.034065264 OK CH3-PBE-uks.inp:RIXS_absorption_dipole_squared 0.0044557 OK CH3-PBE-uks.inp:RIXS_emission_dipole_squared 0.00087757 OK H2O-PBE0.inp:XAS_excit_ener 519.371583 OK ( 5.57 sec) H2O-PBE0.inp:TDDFPT_Check_Energy 0.63681532 OK H2O-PBE0.inp:TDDFPT_Check_Osc_Strength 0.17672652 OK He-LDA_RIbas.inp:XAS_excit_ener 25.87501 OK ( 3.48 sec) He-LDA_RIbas.inp:TDDFPT_Check_Energy 2.3003326 OK He-LDA_RIbas.inp:TDDFPT_Check_Osc_Strength 0.64229811 OK Ne-LDA-e_range.inp:XAS_excit_ener 829.640319 OK ( 3.01 sec) Ne-LDA-e_range.inp:TDDFPT_Check_Energy 1.1162587 OK Ne-LDA-e_range.inp:TDDFPT_Check_Osc_Strength 0.20377297 OK SiH4-PBE0-admm-pseudo.inp:XAS_excit_ener 1803.939974 OK ( 13.13 sec) SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Energy 0.52370352 OK SiH4-PBE0-admm-pseudo.inp:TDDFPT_Check_Osc_Strength 0.32678428 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rixs (191 of 556) done in 73.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-1 h2o_f01.inp:TDDFPT_Check_Energy 0.13848605 OK ( 9.86 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038340656 OK h2o_f01_fine.inp:TDDFPT_Check_Energy 0.13236667 OK ( 15.27 sec) h2o_f01_fine.inp:TDDFPT_Check_Osc_Strength 0.054739228 OK h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0125751 OK ( 6.29 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.5043825 OK h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.1384947 OK ( 9.31 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.038297662 OK h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14129308 OK ( 9.68 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037171859 OK h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Energy 0.13630449 OK ( 77.85 sec) h2o_f01_pbe_fine_xc.inp:TDDFPT_Check_Osc_Strength 0.039848084 OK h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 8.58 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-1 (192 of 556) done in 136.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pod helium-pbe-3A.inp -5.073456924 OK ( 7.35 sec) helium-pbe-4A.inp -5.080806376 OK ( 6.23 sec) helium-pbe-5A.inp -5.083187626 OK ( 5.25 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 8.22 sec) furane-pbe-4A.inp -80.83277823 OK ( 20.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pod (193 of 556) done in 47.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 10.58 sec) h2o_polar.inp 16.63476914 OK ( 11.08 sec) h2o_pdip.inp 0.9610185618 OK ( 8.30 sec) h2o_periodic.inp 13.97414407 OK ( 11.64 sec) h2o_gga.inp 16.51424715 OK ( 13.10 sec) h2o_gapw.inp 17.06084534 OK ( 9.54 sec) h2o_gapw_xc.inp 17.06560589 OK ( 12.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-1 (194 of 556) done in 77.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-hfx-ri-2 diamond_gapw_tc.inp -75.01622543 OK ( 8.16 sec) diamond_gpw_stress.inp -10.2363977 OK ( 10.03 sec) hBN_gapw_ovlp.inp -86.26018559 OK ( 13.95 sec) hBN_gpw_pbe0.inp -8.628406067 OK ( 8.10 sec) LiH_gapw_stress.inp -22016.86804 OK ( 7.40 sec) He_debug.inp - OK ( 11.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-hfx-ri-2 (195 of 556) done in 59.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.4401764 OK ( 43.02 sec) tyrosine_NVT.inp -481.7160599 OK ( 13.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/SE/regtest-force-mixing (196 of 556) done in 56.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 1.15 sec) h2o_rtp.inp -5.765391024 OK ( 2.05 sec) h2o_emd.inp -5.765692661 OK ( 2.43 sec) si8_wan.inp -14.36588825 OK ( 3.43 sec) si_kp.inp -14.73033108 OK ( 1.13 sec) tmol.inp -41.90845661 OK ( 2.04 sec) ch2o.inp -7.844565703 OK ( 0.47 sec) ch2o_otdiag_smear.inp -7.844565703 OK ( 1.71 sec) ch2o_print.inp -7.844565703 OK ( 0.90 sec) ch2o_cube.inp -7.844565703 OK ( 1.35 sec) ch2o_dens.inp -7.844565703 OK ( 1.45 sec) ch2o_loc.inp -13.55045388 OK ( 1.08 sec) ch2o_mos.inp -7.844565703 OK ( 0.92 sec) si_print.inp -14.73033124 OK ( 1.30 sec) si_band.inp -14.73033124 OK ( 0.97 sec) H2O-geo-pdos.inp -5.768724844 OK ( 0.56 sec) graphite-stm.inp -7.914032232 OK ( 1.73 sec) si_dos.inp -14.73033124 OK ( 0.88 sec) h2o_reaction_path_kinds.inp -5.429613423 OK ( 0.37 sec) h4_torsion_structure_data.inp 90 OK ( 0.36 sec) ch2o_cartesian_mos.inp:QS_number_of_molecular_orbitals 7 OK ( 0.47 sec) ch2o_cartesian_mos.inp:QS_cartesian_mo_output - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-3 (197 of 556) done in 26.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 2.84 sec) h2o-gapw-1.inp 458.213 OK ( 4.24 sec) ch4-gapw-1.inp 332.896 OK ( 4.22 sec) o2-gapw-uks-1.inp 754.575 OK ( 10.00 sec) he-gapw-no-soft-1.inp 7.87892e-07 OK ( 1.93 sec) c2h2_list-1.inp 287.924 OK ( 5.76 sec) no_list-1.inp 587.007 OK ( 11.97 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 7.61 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 10.48 sec) w2_3-selected-states-1.inp 364.094 OK ( 4.86 sec) w2_3-selected-states-2.inp 1698.09 OK ( 2.63 sec) ch4-gapw-restart-1.inp 332.896 OK ( 3.45 sec) o2-gapw-uks-restart-1.inp 754.628 OK ( 9.23 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-4 (198 of 556) done in 79.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504 OK ( 2.70 sec) H2O-trunc-auto.inp -75.99943504 OK ( 2.24 sec) H2O-coul-0.inp -76.02314791 OK ( 2.26 sec) H2O-trunc-auto-md.inp -75.23859765 OK ( 4.66 sec) CH3-trunc-auto.inp:E_total -39.13005531 OK ( 5.46 sec) CH3-trunc-auto.inp:S2_estimate 0.758195 OK CH3-trunc-1.inp:E_total -39.3611631 OK ( 4.66 sec) CH3-trunc-1.inp:S2_estimate 0.757567 OK CH3-trunc-auto-md.inp -38.72642983 OK ( 7.22 sec) CH3-coul-0.inp -39.3991023 OK ( 4.07 sec) h2o-respa.inp -76.02310919 OK ( 14.71 sec) h2o-respa_restart.inp -76.02267217 OK ( 9.82 sec) H2O-id-auto.inp -88.00800459 OK ( 2.68 sec) graphene_periodic_XY.inp -77.25992466 OK ( 3.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-periodic (199 of 556) done in 64.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 2.24 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 1.90 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 1.95 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 3.23 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 2.82 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 2.56 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 3.15 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 3.13 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 1.92 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 1.97 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 3.63 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 2.95 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 2.68 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.97 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 2.51 sec) constr.inp -28.23141514 OK ( 5.73 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 3.94 sec) constr_hb_mm.inp -30.72831524 OK ( 3.65 sec) constr_hb_qm.inp -30.55019252 OK ( 3.23 sec) water_3_dist.inp -17.13144098 OK ( 3.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-3 (200 of 556) done in 58.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.79 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.72 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 5.79 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 6.22 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 7.01 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.77 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.77 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.81 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.79 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.80 sec) he32_only.inp -2.141557593e-05 OK ( 1.71 sec) he32_only_restart.inp -1.437723666e-05 OK ( 1.65 sec) water-in-helium.inp 0.001071754682 OK ( 1.93 sec) water-in-helium-restart.inp 0.001071612015 OK ( 1.92 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 1.76 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 4.08 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 3.10 sec) h2o_bcmd.inp 0.01185423499 OK ( 2.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Pimd/regtest-1 (201 of 556) done in 43.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-1 Ar-1.inp -21.04944199 OK ( 2.68 sec) Ar-2.inp -21.04944239 OK ( 2.55 sec) Ar-3.inp -21.1384818 OK ( 2.51 sec) Ar-4.inp -21.1384822 OK ( 2.86 sec) Ar-kpoints-gapw-accurate.inp -1055.791694 OK ( 2.55 sec) C-kpoints-gapw_xc-accurate.inp -45.65715488 OK ( 7.65 sec) h2o-fine-1.inp -17.2604478 OK ( 8.13 sec) h2o-fine-local-energy-1.inp -17.2604478 OK ( 11.50 sec) h2o-fine-nlcc-1.inp -18.07338836 OK ( 13.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-1 (202 of 556) done in 54.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-vdw-corr-4 pbe_dftd4.inp -0.002831022302 OK ( 4.10 sec) pbe_dftd4_force.inp 4.37932362e-05 OK ( 4.36 sec) pbe_dftd4_sparse.inp:E_total -22.56878786 OK ( 9.07 sec) pbe_dftd4_sparse.inp:M033 -0.0009508395002 OK pbe_dftd4_sparse.inp:M072 0.00350944143 OK pbe_dftd4_sparse.inp:M031 27771.66498 OK pbe_dftd4_stress.inp -203.1239147 OK ( 7.60 sec) pbe_dftd4_bsse.inp 0.006697 OK ( 13.19 sec) ta1.inp - OK ( 7.11 sec) ta2.inp - OK ( 8.45 sec) ta3.inp - OK ( 10.22 sec) ta4.inp 28359.91148 OK ( 6.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-vdw-corr-4 (203 of 556) done in 71.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kubo-transport H2-kubo-ot.inp:Kubo_sigma_iso 0.290326773 OK ( 2.47 sec) H2-kubo-ot.inp:Kubo_internal_diag - OK H2-kubo-ot.inp:Kubo_reference - OK H2-kubo-diag-reuse.inp:Kubo_sigma_iso 0.290326774 OK ( 1.81 sec) H2-kubo-diag-reuse.inp:Kubo_reused_mos - OK H2-kubo-diag-reuse.inp:Kubo_reference - OK H2-kubo-gapw.inp:Kubo_sigma_iso 0.290798827 OK ( 2.19 sec) H2-kubo-gapw.inp:Kubo_internal_diag - OK H2-kubo-gapw.inp:Kubo_reference - OK H2-kubo-2d.inp:Kubo_sigma_iso_2d 2.68021049e-08 OK ( 2.79 sec) H2-kubo-2d.inp:Kubo_internal_diag - OK H2-kubo-2d.inp:Kubo_reference - OK H2-kubo-1d.inp:Kubo_sigma_iso_1d 3.19688732e-17 OK ( 3.22 sec) H2-kubo-1d.inp:Kubo_internal_diag - OK H2-kubo-1d.inp:Kubo_reference - OK bloch-gamma-potential.inp 6.42555894e-09 OK ( 2.83 sec) bloch-scalar-full3d.inp 0.107055098 OK ( 2.92 sec) bloch-scalar-symmetry.inp:Kubo_sigma_iso 0.107055098 OK ( 2.54 sec) bloch-scalar-symmetry.inp:Kubo_symmetry_points 4 OK bloch-gapw-symmetry.inp:Kubo_sigma_iso_2d 6.31009978e-09 OK ( 9.08 sec) bloch-gapw-symmetry.inp:Kubo_symmetry_points 4 OK bloch-gapw-symmetry.inp:Kubo_hall_max 1.16092897e-21 OK diamond-k290.inp:Kubo_sigma_iso 2.88132273 OK ( 20.93 sec) diamond-k290.inp:Kubo_symmetry_points 3 OK diamond-k290.inp:Kubo_symmetry_current_error 5.07272e-13 OK diamond-k290.inp:Kubo_hall_max 4.25288794e-12 OK kubo-projected-gapw.inp 0.502109726 OK ( 3.66 sec) kubo-projected-uks.inp 0.502019468 OK ( 5.13 sec) projected-gapw.inp 1.03004086e-11 OK ( 7.66 sec) bloch-chain.inp:Kubo_hall_max - OK ( 2.17 sec) bloch-chain.inp:Kubo_sigma_iso_1d 3.85441018e-18 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kubo-transport (204 of 556) done in 69.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn1-grad CH2O_gfn1_force.inp 1e-08 OK ( 2.67 sec) CH2O_gfn1_uks_force.inp 1e-08 OK ( 2.87 sec) O2_gfn1_uks_force.inp 1e-08 OK ( 0.87 sec) COBe_gfn1_fd_force.inp 2.99e-06 OK ( 1.39 sec) CH2O_gfn1_stress.inp 3.275e-09 OK ( 1.27 sec) Si_gfn1_fd_force.inp - OK ( 35.16 sec) Si_gfn1_fd_stress.inp 1.100979e-06 OK ( 25.52 sec) Si_gfn1_kp_stress.inp 2.3828e-07 OK ( 3.86 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 2.857e-09 OK ( 0.89 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 5.98e-10 OK H2O_gfn1_yz_kp_debug.inp:DEBUG_force_sum - OK H2O_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK Ar_fcc_gfn1_kp_debug.inp:DEBUG_stress_sum 5.464e-09 OK ( 2.24 sec) Ar_fcc_gfn1_kp_debug.inp:DEBUG_force_sum - OK Ar_fcc_gfn1_kp_debug.inp:N_special_kpoints 4 OK Ar_fcc_gfn1_kp_spglib_backend_debug.inp:DEBUG_stress_sum 5.464e-09 OK ( 2.16 sec) Ar_fcc_gfn1_kp_spglib_backend_debug.inp:DEBUG_force_sum - OK Ar_fcc_gfn1_kp_spglib_backend_debug.inp:N_special_kpoints 4 OK Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_stress_sum 2.488e-09 OK ( 1.45 sec) Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_periodic_stress_sum 7.2e-10 OK Ar2_chain_gfn1_x_kp_debug.inp:DEBUG_force_sum 1.4e-07 OK Ar2_chain_gfn1_x_kp_debug.inp:N_special_kpoints 1 OK Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_stress_sum 9.64e-10 OK ( 1.45 sec) Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_periodic_stress_sum 1.02e-10 OK Ar2_chain_gfn1_y_kp_debug.inp:DEBUG_force_sum 1.4e-07 OK Ar2_chain_gfn1_y_kp_debug.inp:N_special_kpoints 1 OK Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 3.632e-09 OK ( 1.16 sec) Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 2.515e-09 OK Ar_layer_gfn1_yz_kp_debug.inp:DEBUG_force_sum 7.7e-07 OK Ar_layer_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK hbn_gfn1_hex_kp_debug.inp:DEBUG_stress_sum 5.03295e-07 OK ( 2.61 sec) hbn_gfn1_hex_kp_debug.inp:DEBUG_force_sum 5e-08 OK hbn_gfn1_hex_kp_debug.inp:N_special_kpoints 8 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn1-grad (205 of 556) done in 85.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.51 sec) metadyn2.inp -0.001467269462 OK ( 0.40 sec) metadyn3.inp -0.004655398207 OK ( 0.37 sec) metadyn4.inp -0.004664340983 OK ( 0.40 sec) metadyn5.inp 0.002608156579 OK ( 0.39 sec) metadyn6.inp -0.0001905990685 OK ( 0.39 sec) metadyn7.inp -0.0003393490556 OK ( 0.38 sec) metadyn8.inp 0.009809400932 OK ( 0.39 sec) fixed_points.inp 17.20019987 OK ( 0.26 sec) mtd_test0.inp -0.007528444529 OK ( 3.08 sec) mtd_test0_hill.inp -0.008277939535 OK ( 3.19 sec) mtd_test0_cuthill.inp -0.008761486349 OK ( 3.15 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 3.20 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 3.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-15 (206 of 556) done in 19.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-1-1 Si_1000_bazant.inp -170.1831623 OK ( 0.64 sec) Si_1000_lenosky.inp -78.07984717 OK ( 0.64 sec) Si_1000_stillinger_weber.inp -158.6346643 OK ( 0.81 sec) Si_1000_tersoff.inp -169.5263393 OK ( 0.61 sec) pot_input.inp 0.0427871243 OK ( 0.56 sec) pot_bond.inp 0.01832010638 OK ( 0.44 sec) pot_bend.inp 0.006399018117 OK ( 0.42 sec) pot_ub.inp 0.002959259734 OK ( 0.43 sec) pot_tor.inp 0.01187788307 OK ( 0.69 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.68 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.45 sec) gmax.inp -1.082992226 OK ( 0.56 sec) argon_wildcard.inp -0.2096349295 OK ( 0.33 sec) argon_muc.inp -0.4170663342 OK ( 0.68 sec) argon_muc-r.inp -0.4190923589 OK ( 0.67 sec) argon.inp -0.2112299639 OK ( 0.58 sec) argon_npt.inp -0.2059740245 OK ( 0.59 sec) water_1.inp 0.003747604587 OK ( 1.96 sec) water_1_res_1.inp 0.002806767262 OK ( 0.69 sec) water_1_res_2.inp 0.009063524399 OK ( 0.73 sec) water_1_res_3.inp 0.008010945505 OK ( 0.71 sec) water_2.inp 0.002683365303 OK ( 3.34 sec) water_2_rescaleF.inp 0.9387010189 OK ( 2.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-1-1 (207 of 556) done in 19.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-3 HF-d1.inp - OK ( 10.89 sec) HF-d2.inp - OK ( 9.79 sec) HF-d3.inp - OK ( 5.06 sec) HF-d4.inp - OK ( 7.43 sec) HF-d5.inp - OK ( 9.51 sec) HF-d6.inp - OK ( 6.85 sec) h2o-uzh-gth-gapw-force-1.inp - OK ( 6.63 sec) h2o-uzh-gth-gapw-stress-debug-1.inp - OK ( 3.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-3 (208 of 556) done in 59.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 6.63 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 5.85 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 5.07 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 1.85 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 2.32 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 1.73 sec) H2_GP_pot_checkforces.inp - OK ( 6.20 sec) H2_GP_overlap_checkforces.inp - OK ( 8.73 sec) H2_GP_r12_checkforces.inp - OK ( 5.22 sec) H2_LAZY_checkforces.inp - OK ( 6.04 sec) H2_NN_r12_checkforces.inp - OK ( 5.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pao-4 (209 of 556) done in 55.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 1.71 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 1.16 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 1.40 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 1.08 sec) o2_ot_chol_1.inp -31.80544971 OK ( 1.70 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 1.58 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 1.68 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 1.71 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 1.55 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 1.21 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 1.03 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 1.01 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 1.17 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 1.17 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 1.17 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 1.11 sec) no_ot_precond_2.inp -24.55091532 OK ( 1.28 sec) no_ot_precond_3.inp -24.55091532 OK ( 1.52 sec) no_ot_precond_5.inp -24.52785847 OK ( 1.31 sec) no_ot_precond_6.inp -24.52785847 OK ( 1.24 sec) no_ot_precond_7.inp -24.50843742 OK ( 1.27 sec) no_ot_precond_8.inp -24.50843742 OK ( 1.36 sec) no_ot_precond_10.inp -24.51330399 OK ( 1.23 sec) no_ot_precond_11.inp -24.51330399 OK ( 1.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-refine-2 (210 of 556) done in 31.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.73 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.81 sec) w512_pint_nose.inp 9.578071153 OK ( 2.53 sec) w512_pint_gle.inp -3.5646497 OK ( 2.22 sec) w512_pint_pile.inp 3.107998057 OK ( 2.79 sec) w512_pint_piglet.inp 218.9911465 OK ( 4.95 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 3.26 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 3.72 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 4.21 sec) centroid_velocity_init.inp 0.3299975199 OK ( 1.08 sec) he32_density.inp -2.141557593e-05 OK ( 1.75 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.35 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.35 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.62 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.68 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Pimd/regtest-2 (211 of 556) done in 31.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 19.40 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 18.26 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 10.73 sec) H2O_dbl_cstr_otcg.inp:E_total -17.21986589 OK ( 10.28 sec) H2O_dbl_cstr_otcg.inp:Cube_O_effective_charge 6 OK H2O_dbl_cstr_otcg.inp:Cube_O_effective_charge 6 OK H2O_dbl_cstr_otcg.inp:Cube_O_effective_charge 6 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-2-1 (212 of 556) done in 58.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d4-auto-ref blyp_dftd4_auto.inp -15.72527462 OK ( 6.55 sec) bp_dftd4_auto.inp -15.87044703 OK ( 6.13 sec) b3lyp_dftd4_auto.inp -15.76090587 OK ( 4.42 sec) pbe0_dftd4_auto.inp -15.80403625 OK ( 4.65 sec) tpss_dftd4_auto.inp -15.81778916 OK ( 4.94 sec) tpss_dftd4_overwrite.inp -15.81681789 OK ( 6.11 sec) scan_dftd4_auto.inp -15.79556082 OK ( 6.00 sec) r2scan_dftd4_auto.inp -15.79775099 OK ( 6.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d4-auto-ref (213 of 556) done in 45.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-2 H2O-field-gopt.inp -5.769708189 OK ( 3.35 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 2.78 sec) H2O-field.inp - OK ( 5.49 sec) H2O-field-lsd.inp -5.769592333 OK ( 1.14 sec) HF-field.inp -5.701622778 OK ( 1.24 sec) HF-field-gopt.inp -5.655930975 OK ( 2.26 sec) HF-field-debug.inp - OK ( 6.44 sec) HF-dfilter-debug.inp - OK ( 3.87 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.46 sec) HF-dfield.inp -5.660522424 OK ( 0.82 sec) HF-dfield-debug.inp - OK ( 3.86 sec) HF-loc-field.inp -5.652863033 OK ( 0.42 sec) HF-loc-field-gopt.inp -5.65780879 OK ( 1.38 sec) HF-loc-field-debug.inp - OK ( 2.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-2 (214 of 556) done in 36.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-grad-1 H2O_grad_mme.inp -16.76697306 OK ( 11.14 sec) H2O_grad_gpw.inp -16.99004937 OK ( 33.44 sec) H2O_grad_gpw_chol_off.inp -16.98058417 OK ( 20.63 sec) H2O_grad_gpw_single_group.inp -16.99004937 OK ( 19.87 sec) HF_dipole.inp -24.66045466 OK ( 13.29 sec) H2_H2_no_freeHFX.inp -2.30743215 OK ( 16.62 sec) H2_MP2_debug.inp -1.146241032 OK ( 16.05 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 13.13 sec) H2O_grad_blksize.inp -16.99004937 OK ( 22.07 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-grad-1 (215 of 556) done in 166.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.37 sec) gss-gsscs.inp -0.1789539142 OK ( 0.33 sec) gss-gss.inp -0.1414271406 OK ( 0.33 sec) gss-pntcs.inp -0.1666364174 OK ( 0.33 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.33 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.31 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.32 sec) pnt-gss.inp -0.1910652897 OK ( 0.34 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.35 sec) pnt-pnt.inp -0.2059018994 OK ( 0.31 sec) gcd.gcd.inp -0.2374898971 OK ( 0.34 sec) gcd.pcd.inp -0.2108033655 OK ( 0.34 sec) gc_.gcd.inp -0.1953044272 OK ( 0.31 sec) gc_.gq_.inp -0.2404962634 OK ( 0.31 sec) gc_.pcd.inp -0.1867886024 OK ( 0.29 sec) g_d.g_d.inp 0.00289073679 OK ( 0.30 sec) g_d.p_d.inp 0.001676117357 OK ( 0.36 sec) pcd.gcd.inp -0.2108033655 OK ( 0.34 sec) pcd.pcd.inp -0.247802765 OK ( 0.28 sec) pc_.gcd.inp -0.1867886024 OK ( 0.27 sec) pc_.gq_.inp -0.2125465276 OK ( 0.27 sec) pc_.pcd.inp -0.1903379851 OK ( 0.27 sec) pc_.pq_.inp -0.2518713293 OK ( 0.29 sec) p_d.g_d.inp 0.001676117357 OK ( 0.30 sec) p_d.p_d.inp 0.00391208105 OK ( 0.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-gauss (216 of 556) done in 7.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-grid simple_non-ortho_grid_auto.inp -19.99243424 OK ( 1.89 sec) simple_non-ortho_grid_validate.inp -19.99243424 OK ( 1.33 sec) simple_non-ortho_grid_ref.inp -19.99243424 OK ( 1.20 sec) simple_non-ortho_grid_cpu.inp -19.99243424 OK ( 1.21 sec) simple_non-ortho_grid_dgemm.inp -19.94532114 OK ( 1.19 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 2.11 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 1.80 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 1.77 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 1.53 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 1.63 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 8.22 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 6.45 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 6.90 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 7.65 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 6.96 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 6.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-grid (217 of 556) done in 58.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 2.59 sec) H2-big-2.inp -27.80842206 OK ( 1.92 sec) H2-big-3.inp -27.8085864 OK ( 1.87 sec) H2-big-4.inp -27.80850517 OK ( 1.68 sec) H2-big-5.inp -18.23364515 OK ( 1.27 sec) H2-big-6.inp -18.23364515 OK ( 1.11 sec) H2-big-7.inp -27.80842206 OK ( 2.35 sec) H2-big-8.inp -27.80842206 OK ( 2.24 sec) H2-big-9.inp -27.80839564 OK ( 1.81 sec) H2-big-10.inp -27.86156806 OK ( 4.10 sec) H2-big-11.inp -27.8615905 OK ( 6.15 sec) H2-big-12.inp -27.80842206 OK ( 1.57 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 0.78 sec) H2-big-nimages.inp -27.80842206 OK ( 1.54 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.88 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 1.21 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dm-ls-scf-1 (218 of 556) done in 33.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010478 OK ( 22.28 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010476 OK ( 21.04 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119160003 OK ( 5.02 sec) Cubic_RPA_CH3.inp -7.414900967 OK ( 7.19 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010478 OK ( 20.59 sec) RPA_kpoints_H2O.inp -17.38388288 OK ( 5.58 sec) RPA_kpoints_H2O_kpsym.inp:M011 -17.38388288 OK ( 5.10 sec) RPA_kpoints_H2O_kpsym.inp:N_special_kpoints 2 OK RPA_kpoints_H2O_batched.inp -17.38388288 OK ( 12.74 sec) Cubic_RPA_H2O_admm.inp -17.14706573 OK ( 27.41 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775698 OK ( 7.58 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986495 OK ( 18.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-cubic-scaling (219 of 556) done in 153.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 1.14 sec) wdim_nonscc.inp -4.103196492 OK ( 0.57 sec) wdimmc_scc.inp -4.073207387 OK ( 0.58 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.55 sec) epc_1.inp -4.071784049 OK ( 1.01 sec) epc_2.inp -4.071742011 OK ( 0.50 sec) epc_3.inp -4.103221098 OK ( 0.79 sec) epc_4.inp -4.071792194 OK ( 1.36 sec) fdeb_1.inp - OK ( 2.79 sec) fdeb_2.inp - OK ( 4.96 sec) fdeb_3.inp - OK ( 1.99 sec) fdeb_4.inp - OK ( 4.27 sec) fdeb_5.inp - OK ( 2.68 sec) fdeb_6.inp - OK ( 6.75 sec) fdeb_7.inp - OK ( 18.69 sec) gauss_1.inp - OK ( 4.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/DFTB/regtest (220 of 556) done in 53.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 7.88 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 6.71 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 5.46 sec) O2-HF-uks.inp 524.866496 OK ( 4.25 sec) CH3F-PBEh-admm-pseudo.inp 680.050621 OK ( 9.08 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 5.03 sec) Ne-pbc-truncated.inp 919.922795 OK ( 5.25 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 6.97 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 10.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw2x (221 of 556) done in 61.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 17.07 sec) h2o_f19.inp -16.67209151 OK ( 12.84 sec) h2o_f20.inp -16.67215318 OK ( 13.71 sec) h2o_f21.inp -17.01262005 OK ( 8.66 sec) h2o_f22.inp -17.13162782 OK ( 13.47 sec) h2o_f23.inp -17.19069235 OK ( 8.49 sec) h2o_f24.inp -17.19751729 OK ( 15.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda-force-3 (222 of 556) done in 89.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 6.16 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 6.25 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 5.95 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 5.83 sec) MD-1.inp -8.09070543 OK ( 19.83 sec) MD-2_OT.inp -8.088176633 OK ( 19.58 sec) MD-2_no_OT.inp -8.088175947 OK ( 13.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-4 (223 of 556) done in 76.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spectral-localizer h2-gpw.inp:LOCALIZER_CHERN - OK ( 3.76 sec) h2-gpw.inp:LOCALIZER_GAP 0.004328876295 OK h2-all-electron.inp:LOCALIZER_CHERN - OK ( 3.36 sec) h2-all-electron.inp:LOCALIZER_GAP 0.003061860328 OK h2-unresolved.inp - OK ( 3.24 sec) bismuth-soc.inp:LOCALIZER_Z2 - OK ( 7.93 sec) bismuth-soc.inp:LOCALIZER_GAP 0.06811012999 OK periodic-yz-gapw.inp:LOCALIZER_Z2 - OK ( 2.75 sec) periodic-yz-gapw.inp:LOCALIZER_GAP 0.06652840462 OK torus-kpoints.inp:LOCALIZER_Z2 - OK ( 2.92 sec) torus-kpoints.inp:LOCALIZER_GAP 0.3809372632 OK torus-reduced.inp:LOCALIZER_Z2 - OK ( 2.83 sec) torus-reduced.inp:LOCALIZER_GAP 0.3809372632 OK stanene-soc.inp:LOCALIZER_Z2 - OK ( 20.79 sec) stanene-soc.inp:LOCALIZER_GAP 0.0009664153207 OK stanene-flattened.inp:LOCALIZER_Z2 - OK ( 14.07 sec) stanene-flattened.inp:LOCALIZER_GAP 0.5946481853 OK h2-flattened-gpw.inp:LOCALIZER_CHERN - OK ( 3.77 sec) h2-flattened-gpw.inp:LOCALIZER_GAP 0.8334471662 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spectral-localizer (224 of 556) done in 65.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 2.97 sec) he_cube.inp -1.773125551 OK ( 0.59 sec) he_cube_ls_scf.inp -1.773125551 OK ( 0.62 sec) he_external_density_guess.inp -1.773125551 OK ( 1.82 sec) he_external_density_guess_ls_scf.inp -1.773125551 OK ( 0.91 sec) he_cube_fit.inp:M011 -1.777065334 OK ( 0.76 sec) he_cube_fit.inp:Harris_fit_electron_count 2 OK he_cube_fit_ls_scf.inp:M011 -1.777065334 OK ( 0.72 sec) he_cube_fit_ls_scf.inp:Harris_fit_electron_count 2 OK he_cube_fit_direct.inp:M011 0.01281905562 OK ( 0.56 sec) he_cube_fit_direct.inp:Harris_fit_electron_count 2 OK he_cube_fit_direct.inp:Harris_direct_trial_energy 0.166004579 OK he_cube_fit_direct.inp:Harris_direct_energy_difference 0.1531855234 OK he_cube_fit_direct_ls_scf.inp:M011 0.01281905562 OK ( 0.49 sec) he_cube_fit_direct_ls_scf.inp:Harris_fit_electron_count 2 OK he_cube_fit_direct_ls_scf.inp:Harris_direct_trial_energy 0.166004579 OK he_cube_fit_direct_ls_scf.inp:Harris_direct_energy_difference 0.1531855234 OK he_cube_fit_relative_entropy.inp:M011 -1.777220256 OK ( 0.56 sec) he_cube_fit_relative_entropy.inp:Harris_fit_electron_count 2 OK he_cube_fit_relative_entropy.inp:Harris_fit_relative_entropy 0.683618889 OK he_cube_fit_relative_entropy.inp:Harris_fit_prior_commutator - OK he_cube_fit_relative_entropy.inp:Harris_fit_idempotency_error 0.275472962 OK he_cube_fit_relative_entropy_ls_scf.inp:M011 -1.777220256 OK ( 0.59 sec) he_cube_fit_relative_entropy_ls_scf.inp:Harris_fit_electron_count 2 OK he_cube_fit_relative_entropy_ls_scf.inp:Harris_fit_relative_entropy 0.683618889 OK he_cube_fit_relative_entropy_ls_scf.inp:Harris_fit_prior_commutator - OK he_cube_fit_relative_entropy_ls_scf.inp:Harris_fit_idempotency_error 0.275472962 OK he_cube_fit_relative_entropy_direct.inp:M011 0.01256498054 OK ( 0.53 sec) he_cube_fit_relative_entropy_direct.inp:Harris_fit_electron_count 2 OK he_cube_fit_relative_entropy_direct.inp:Harris_fit_relative_entropy 0.683618889 OK he_cube_fit_relative_entropy_direct.inp:Harris_fit_prior_commutator - OK he_cube_fit_relative_entropy_direct.inp:Harris_fit_idempotency_error 0.275472962 OK he_cube_fit_relative_entropy_direct.inp:Harris_direct_trial_energy 0.1703896747 OK he_cube_fit_relative_entropy_direct.inp:Harris_direct_energy_difference 0.1578246941 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:M011 0.01256498054 OK ( 0.56 sec) he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_fit_electron_count 2 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_fit_relative_entropy 0.683618889 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_fit_prior_commutator - OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_fit_idempotency_error 0.275472962 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_direct_trial_energy 0.1703896747 OK he_cube_fit_relative_entropy_direct_ls_scf.inp:Harris_direct_energy_difference 0.1578246941 OK he_zmp.inp -2.237334615 OK ( 1.06 sec) he_zmp_ls_scf.inp -2.237335366 OK ( 1.47 sec) ft1.inp - OK ( 5.61 sec) ft2.inp - OK ( 8.65 sec) fl1.inp - OK ( 5.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-harris (225 of 556) done in 34.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-6 h_fcc_wannier90_scf_mp.inp:E_total -4.345243884 OK ( 4.15 sec) h_fcc_wannier90_scf_mp.inp:N_special_kpoints 1 OK h_fcc_wannier90_scf_mp.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_wannier90_scf_mp.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_wannier90_scf_mp_bloch.inp:E_total -4.345243884 OK ( 3.19 sec) h_fcc_wannier90_scf_mp_bloch.inp:N_special_kpoints 1 OK h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK h_fcc_wannier90_scf_mp_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:E_total -4.309643107 OK ( 13.49 sec) h_fcc_wannier90_scf_mp_4_bloch_validate.inp:N_special_kpoints 4 OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_USE_BLOCH_PHASES - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK h_fcc_wannier90_scf_mp_4_bloch_validate.inp:WANNIER90_REUSE_VALIDATION - OK h_fcc_wannier90_scf_inv.inp -4.345243884 OK ( 3.14 sec) h_fcc_wannier90_scf_full.inp -4.345243884 OK ( 3.11 sec) h_fcc_general_wannier90_scf_full.inp -4.345243884 OK ( 3.37 sec) h_fcc_general_wannier90_k290.inp:E_total -4.345243884 OK ( 3.18 sec) h_fcc_general_wannier90_k290.inp:N_special_kpoints 1 OK h_fcc_general_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_general_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK h_fcc_macdonald_wannier90_k290.inp:E_total -4.345243884 OK ( 3.72 sec) h_fcc_macdonald_wannier90_k290.inp:N_special_kpoints 1 OK h_fcc_macdonald_wannier90_k290.inp:WANNIER90_SCF_MO_REUSE - OK h_fcc_macdonald_wannier90_k290.inp:WANNIER90_DEGENERATE_SUBSPACE_ALIGN - OK he_sc_wannier90_scf_sym.inp:E_total -2.951457067 OK ( 3.09 sec) he_sc_wannier90_scf_sym.inp:N_special_kpoints 1 OK he_sc_wannier90_scf_sym.inp:WANNIER90_SCF_MO_REUSE - OK he_sc_wannier90_scf_bloch.inp:E_total -2.951457067 OK ( 3.03 sec) he_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK he_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK he_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK he_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK he_sc_wannier90_scf_validate.inp:E_total -2.951457067 OK ( 3.21 sec) he_sc_wannier90_scf_validate.inp:N_special_kpoints 1 OK he_sc_wannier90_scf_validate.inp:WANNIER90_SCF_MO_REUSE - OK he_sc_wannier90_scf_validate.inp:WANNIER90_REUSE_VALIDATION - OK he2_sc_wannier90_scf_sym_2band.inp:E_total -5.784783251 OK ( 3.01 sec) he2_sc_wannier90_scf_sym_2band.inp:N_special_kpoints 1 OK he2_sc_wannier90_scf_sym_2band.inp:WANNIER90_SCF_MO_REUSE - OK he2_sc_wannier90_scf_bloch.inp:E_total -5.784783251 OK ( 3.24 sec) he2_sc_wannier90_scf_bloch.inp:N_special_kpoints 1 OK he2_sc_wannier90_scf_bloch.inp:WANNIER90_SCF_MO_REUSE - OK he2_sc_wannier90_scf_bloch.inp:WANNIER90_USE_BLOCH_PHASES - OK he2_sc_wannier90_scf_bloch.inp:WANNIER90_BLOCH_PHASE_GAUGE - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-6 (226 of 556) done in 52.92 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 9.96 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 13.68 sec) almo-md-no-aspc.inp -136.4734843 OK ( 5.61 sec) xalmo-scf-md.inp -136.7055993 OK ( 9.68 sec) almo-md.inp -136.6225825 OK ( 6.11 sec) almo-md-wannier.inp -136.473479 OK ( 7.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-md (227 of 556) done in 52.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-2-2 C.inp -5.338630598 OK ( 5.16 sec) H2O-meta_kinds.inp -17.16166675 OK ( 8.80 sec) H2O-meta.inp -17.16168354 OK ( 7.68 sec) H2O-meta_res0.inp -17.16173774 OK ( 4.24 sec) H2O-meta_res1.inp -17.16200759 OK ( 2.83 sec) H2O-meta_res2.inp -17.16019189 OK ( 5.81 sec) H2O-meta_res3.inp -17.16211384 OK ( 5.40 sec) H2O-tpss.inp -34.47563994 OK ( 3.64 sec) H2O-tpss_new.inp -34.47563994 OK ( 4.02 sec) farming.inp - OK ( 5.09 sec) H2O-meta_coord.inp -17.15682022 OK ( 8.31 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 4.54 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 4.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-2-2 (228 of 556) done in 69.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 1.00 sec) ch2o_t03.inp - OK ( 4.55 sec) ch2o_t04.inp - OK ( 1.96 sec) ch2o_t06.inp - OK ( 5.28 sec) ch2o_t07.inp - OK ( 7.50 sec) ch2o_t08.inp - OK ( 7.88 sec) ch2o_cn_stress.inp - OK ( 1.72 sec) ch2o_d4_sparse.inp:E_total -7.848254677 OK ( 2.60 sec) ch2o_d4_sparse.inp:M033 -0.0015214163 OK ch2o_d4_sparse.inp:M072 3.22918577e-15 OK ch2o_d4_sparse.inp:M031 -16213.70499 OK H2O_gfn1_mol_debug.inp:DEBUG_stress_sum 2.134e-09 OK ( 5.56 sec) H2O_gfn1_mol_debug.inp:DEBUG_force_sum - OK H2O_gfn1_uks_mol_debug.inp:DEBUG_stress_sum 2.94e-09 OK ( 10.15 sec) H2O_gfn1_uks_mol_debug.inp:DEBUG_force_sum - OK H2O_gfn1_x_kp_debug.inp:DEBUG_stress_sum 2.88e-10 OK ( 18.49 sec) H2O_gfn1_x_kp_debug.inp:DEBUG_periodic_stress_sum 2.39e-10 OK H2O_gfn1_x_kp_debug.inp:DEBUG_force_sum 1e-08 OK H2O_gfn1_x_kp_debug.inp:N_special_kpoints 1 OK H2O_gfn1_yz_kp_debug.inp:DEBUG_stress_sum 1.233e-09 OK ( 13.81 sec) H2O_gfn1_yz_kp_debug.inp:DEBUG_periodic_stress_sum 1.71e-10 OK H2O_gfn1_yz_kp_debug.inp:DEBUG_force_sum 1e-08 OK H2O_gfn1_yz_kp_debug.inp:N_special_kpoints 2 OK si_kp_kpsym_debug_stress.inp:DEBUG_stress_sum 3.61404e-07 OK ( 8.74 sec) si_kp_kpsym_debug_stress.inp:N_special_kpoints 1 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn1-d (229 of 556) done in 89.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.80 sec) argon-nose.inp -0.1695623756 OK ( 0.73 sec) argon-csvr.inp -0.170032262 OK ( 0.70 sec) argon-gle.inp -0.1788822513 OK ( 0.72 sec) argon-gle_r.inp -0.1703203103 OK ( 0.66 sec) water_mm3.inp 0.003534941657 OK ( 0.25 sec) lamol.inp 0.8088165094 OK ( 1.50 sec) imp_test_11.inp 0.8045746472 OK ( 0.23 sec) imp_test_12.inp 0.8045746472 OK ( 0.30 sec) imp_test_21.inp 0.8045746472 OK ( 0.24 sec) imp_test_22.inp 0.8045746472 OK ( 0.41 sec) opbend_test.inp 3.691532536 OK ( 0.29 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.56 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.42 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.39 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.39 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.39 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.39 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.42 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.42 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.23 sec) ignore.inp -9.116365366e-07 OK ( 0.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-14 (230 of 556) done in 10.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-sf-force h2o_pade_opt.inp -16.83108498 OK ( 26.64 sec) h2o_pbe_opt.inp -16.93819805 OK ( 33.65 sec) h2o_pbe_opt_analytic.inp -16.94191177 OK ( 26.78 sec) h2o_pbe0_opt.inp -16.94121129 OK ( 20.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-sf-force (231 of 556) done in 107.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 3.42 sec) Al2O3.inp -202.4557038 OK ( 2.12 sec) gly_noangvel.inp -49.65419017 OK ( 2.65 sec) Co_complex.inp -142.3067892 OK ( 4.16 sec) N3_rp_md.inp -270.16556 OK ( 8.11 sec) N3_dp_md.inp -270.1656937 OK ( 7.88 sec) N3_rp_dp_md.inp -270.165613 OK ( 7.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-3-4 (232 of 556) done in 36.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 6.82 sec) H2-block-02.inp -5.925851044 OK ( 6.11 sec) H2-block-03.inp -5.925851044 OK ( 6.24 sec) H2-block-04.inp -5.925851044 OK ( 6.12 sec) H2-block-05.inp -6.057724554 OK ( 2.71 sec) H2-block-06.inp -5.799431944 OK ( 10.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-block (233 of 556) done in 38.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 5.74 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 2.70 sec) H2O-NMR-2.inp 60.5387 OK ( 5.37 sec) H2O-NMR-3.inp 60.4205 OK ( 3.10 sec) H2O-NMR-4.inp 75.1661 OK ( 2.93 sec) H2O-NMR-5.inp 60.5387 OK ( 4.99 sec) H2O-NMR-7.inp 60.5916 OK ( 4.38 sec) H2O-NMR-9.inp 60.4205 OK ( 3.48 sec) H2O-NMR-10.inp 60.5916 OK ( 3.89 sec) H2O-NMR-12.inp 60.6583 OK ( 3.55 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 4.07 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 13.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-1 (234 of 556) done in 57.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 7.46 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 4.15 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 4.94 sec) LiH_gpw_none.inp -6.189964615 OK ( 2.76 sec) diamond_admmp.inp -9.597066989 OK ( 5.91 sec) diamond_admmq.inp -10.06148326 OK ( 5.09 sec) diamond_admms.inp -79.26273916 OK ( 6.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-hfx-ri-admm (235 of 556) done in 37.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse h2_rt.inp:M115 1.4579795e-06 OK ( 40.41 sec) h2_rt.inp:M116 2.1296736e-18 OK h2_rt_cont.inp 8.6385595e-07 OK ( 41.24 sec) h2_delta.inp -0.021190421 OK ( 59.88 sec) h2_delta_cont.inp 0.0088156275 OK ( 52.30 sec) h2_ft.inp 8.4430117 OK ( 42.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse (236 of 556) done in 235.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 3.37 sec) HeH-cdft-state-1.inp 0.04840644457 OK ( 3.41 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 3.25 sec) HeH-mixed-cdft-1.inp 474.9526394 OK ( 1.21 sec) HeH-mixed-cdft-2.inp 474.9526394 OK ( 0.78 sec) HeH-mixed-cdft-3.inp 840.2058626 OK ( 0.63 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 0.59 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 0.73 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 0.82 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 1.91 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 1.92 sec) HeH-mixed-cdft-12.inp -2.983460789 OK ( 0.55 sec) HeH-mixed-cdft-8.inp 474.9526394 OK ( 2.97 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 3.36 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 7.52 sec) HeH-mixed-cdft-13.inp -2.983460789 OK ( 3.23 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 5.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-3 (237 of 556) done in 41.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 7.68 sec) hbn3_1h2o_ff_pyz.inp 5.2623661 OK ( 5.45 sec) hbn3_1h2o_dipcor_ff.inp:M017 6.4239006 OK ( 7.70 sec) hbn3_1h2o_dipcor_ff.inp:Vacuum_level_below 0.02254549 OK hbn3_1h2o_dipcor_ff.inp:Vacuum_level_above 0.0199544993 OK hbn3_1h2o_dipcor_ff_pyz.inp:M017 5.6389958 OK ( 5.40 sec) hbn3_1h2o_dipcor_ff_pyz.inp:Vacuum_level_below 0.0397084118 OK hbn3_1h2o_dipcor_ff_pyz.inp:Vacuum_level_above 0.0221089334 OK hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 7.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-slab (238 of 556) done in 33.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-5 Al-kpoint-mermin-response.inp:E_total -3.995032365 OK ( 10.13 sec) Al-kpoint-mermin-response.inp:OT_mermin_response_update - OK Al-kpoint-mermin-response-lbfgs.inp:E_total -3.990589661 OK ( 9.57 sec) Al-kpoint-mermin-response-lbfgs.inp:OT_mermin_lbfgs_response_update - OK Al-kpoint-mermin-md.inp:M_INIT_ENERGY -4.065278275 OK ( 8.15 sec) Al-kpoint-mermin-md.inp:M_CONS_QTY -4.064786432 OK Al-kpoint-mermin-geo-opt.inp -4.065348156 OK ( 6.67 sec) Al-kpoint-mermin-cell-opt.inp -2.085979237 OK ( 7.74 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-5 (239 of 556) done in 42.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3-auto-ref pbe_dftd3_auto.inp -17.19945925 OK ( 9.19 sec) blyp_dftd3_overwrite.inp -8.036868767 OK ( 8.33 sec) blyp_dftd3_auto.inp -8.03697992 OK ( 8.07 sec) bp86_dftd3_auto.inp -8.102393105 OK ( 8.38 sec) b3lyp_dftd3_auto.inp -48.22503187 OK ( 7.51 sec) pbe0_dftd3_auto.inp -11.71153758 OK ( 6.95 sec) tpss_dftd3_auto.inp -17.19971582 OK ( 6.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3-auto-ref (240 of 556) done in 54.84 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-4 4ring1.inp -596.9932046 OK ( 2.19 sec) 4ring2.inp -596.9925369 OK ( 1.86 sec) 5ring1.inp -747.2103543 OK ( 1.78 sec) 5ring2.inp -747.2103543 OK ( 1.76 sec) 5ring3.inp -747.2096556 OK ( 1.75 sec) 6ring1.inp -896.901104 OK ( 1.76 sec) 6ring2.inp -896.9011801 OK ( 1.77 sec) 6ring3.inp -896.9005808 OK ( 1.74 sec) 6ring4.inp -896.900574 OK ( 2.00 sec) 6ring5.inp -896.9028932 OK ( 1.55 sec) 6ring6.inp -896.9005872 OK ( 1.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-4 (241 of 556) done in 19.81 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 7.48 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 11.87 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 3.83 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 2.59 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 2.66 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 5.08 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 1.97 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 6.80 sec) CH_GV09_1.0.inp -4.598726884 OK ( 11.30 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 12.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hole-funct (242 of 556) done in 66.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.16 sec) CH4-PBE0_TC.inp -8.022781744 OK ( 6.90 sec) CH3-PBE0_TC.inp -7.344138927 OK ( 6.65 sec) CH3-PBE0_TC_LRC.inp -7.359109306 OK ( 9.35 sec) CH4-PBE0_TC_LRC.inp -8.040041772 OK ( 5.85 sec) farming-1.inp - OK ( 8.32 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 1.78 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 6.38 sec) wB97X-V.inp -1.110989886 OK ( 4.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-4 (243 of 556) done in 52.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 12.97 sec) C2H4_GRRM.inp -13.93037233 OK ( 2.38 sec) h2o_GRRM.inp:Vib_freq 1465.610404 OK ( 1.71 sec) h2o_GRRM.inp:Vib_frc_const 0.08791982245 OK C2H4_frozen_GRRM.inp -13.93037233 OK ( 1.64 sec) h2o_frozen_GRRM.inp 872.2659411 OK ( 1.48 sec) C2H4_SCINE.inp -13.1433352 OK ( 1.60 sec) h2o_SCINE.inp:Vib_freq 1465.610404 OK ( 1.64 sec) h2o_SCINE.inp:Vib_frc_const 0.08791982245 OK h2o_NEWTONX.inp:Vib_freq 1447.326016 OK ( 1.39 sec) h2o_NEWTONX.inp:Vib_frc_const 0.08577174193 OK cif_symbol_1st_column.inp -13.41107059 OK ( 1.68 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 1.32 sec) cif_symbol_missing.inp -13.41107059 OK ( 1.41 sec) read_extxyz_cell.inp -16.9411691 OK ( 3.14 sec) read_pdb_cell.inp -16.94123937 OK ( 2.55 sec) H2_rigpw.inp -1.18855546 OK ( 4.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-9 (244 of 556) done in 39.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504006 OK ( 10.50 sec) H2O_md_periodic.inp -17.07281953 OK ( 11.57 sec) H2O_dh_admm.inp -17.37416131 OK ( 10.52 sec) H2O_dh_meta.inp -17.09844524 OK ( 24.71 sec) H2O_dh_stress.inp -106026.6985 OK ( 12.38 sec) CH3_md.inp -7.305999531 OK ( 14.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-laplace-mp2-cubic-2 (245 of 556) done in 83.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-5 Al-kpoint-dav-smear.inp -8.15998708 OK ( 8.50 sec) Al-kpoint-dav-smear-adapt.inp -8.15998708 OK ( 7.74 sec) Al-kpoint-dav-smear-auto.inp -8.173546696 OK ( 3.36 sec) he_dav.inp:E_total -2.894663581 OK ( 2.10 sec) he_dav.inp:N_special_kpoints 4 OK he_dav_full_all.inp:E_total -2.894663581 OK ( 1.67 sec) he_dav_full_all.inp:N_special_kpoints 4 OK he_dav_s_inverse.inp:E_total -2.894663581 OK ( 2.29 sec) he_dav_s_inverse.inp:N_special_kpoints 4 OK he_dav_single_inverse.inp:E_total -2.894663581 OK ( 2.34 sec) he_dav_single_inverse.inp:N_special_kpoints 4 OK he_dav_geo_opt.inp:E_total -2.894663581 OK ( 5.03 sec) he_dav_geo_opt.inp:N_special_kpoints 4 OK he_dav_geo_opt_aspc.inp:E_total -2.894663581 OK ( 5.23 sec) he_dav_geo_opt_aspc.inp:N_special_kpoints 4 OK he_dav_restart.inp -2.894663581 OK ( 0.98 sec) he_dav_none.inp:E_total -2.894663581 OK ( 1.81 sec) he_dav_none.inp:N_special_kpoints 4 OK li_dav_uks.inp:E_total -7.304793044 OK ( 3.98 sec) li_dav_uks.inp:N_special_kpoints 1 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-5 (246 of 556) done in 45.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-4 h2o_t09.inp - OK ( 9.97 sec) h2o_t10.inp - OK ( 7.64 sec) h2o_t11.inp - OK ( 11.28 sec) h2o_t12.inp - OK ( 13.10 sec) bnt2.inp - OK ( 7.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-4 (247 of 556) done in 49.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-4 h2o-fine-tpss-force-1.inp - OK ( 17.20 sec) h2o-fine-tpss-stress-1.inp -17.26735895 OK ( 12.28 sec) h2o-fine-tpss-stress-debug-1.inp - OK ( 25.69 sec) h2o-fine-tpss-full-stress-1.inp:M011 -17.23293676 OK ( 4.68 sec) h2o-fine-tpss-full-stress-1.inp:M031 -9374.439369 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-4 (248 of 556) done in 59.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 7.36 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 2.33 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 2.31 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.77 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 3.44 sec) O2_debug_ints.inp - OK ( 1.91 sec) H2O_lri_stress.inp -17.14960221 OK ( 4.76 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 2.28 sec) H2O_lri_shg.inp -10.25090614 OK ( 2.86 sec) H2O_lri_molopt.inp -17.16069004 OK ( 7.44 sec) H2O_lri_ppl.inp 0.00096168872 OK ( 6.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-lrigpw (249 of 556) done in 45.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/misc test_01.inp - OK ( 5.88 sec) test_02.inp - OK ( 1.16 sec) test_pw.inp - OK ( 4.06 sec) test_pw_02.inp - OK ( 0.92 sec) test_pw_03.inp - OK ( 0.76 sec) test_pw_04.inp - OK ( 0.56 sec) test_pw_05.inp - OK ( 0.58 sec) test_cp_fm_gemm_01.inp - OK ( 0.54 sec) test_cp_fm_gemm_02.inp - OK ( 1.41 sec) eig.inp - OK ( 0.39 sec) test_eri_mme_accuracy.inp - OK ( 0.93 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.93 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.87 sec) test_eri_mme_performance.inp - OK ( 1.01 sec) test_minimax.inp - OK ( 0.66 sec) test_shg_integrals_01.inp - OK ( 0.74 sec) test_shg_integrals_02.inp - OK ( 0.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/misc (250 of 556) done in 21.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-quadratic-pseudospectrum h2-all-electron.inp:QUADRATIC_GAP 0.3451165997 OK ( 2.70 sec) h2-all-electron.inp:QUADRATIC_ENERGY_RESIDUAL 0.3033399298 OK neon-soc.inp 0.4007339827 OK ( 2.14 sec) periodic-helium.inp:QUADRATIC_GAP 0.3919949261 OK ( 6.36 sec) periodic-helium.inp:QUADRATIC_ENERGY_RESIDUAL 0.3358899465 OK periodic-soc.inp 0.4067344024 OK ( 2.89 sec) translation-gapw.inp:QUADRATIC_GAP 0.4763639778 OK ( 2.24 sec) translation-gapw.inp:QUADRATIC_TRANSLATION_LEAKAGE 0.3370114163 OK torus-translation-gapw.inp 0.272131175 OK ( 3.67 sec) torus-translation-gapw-supercell.inp 0.272131175 OK ( 7.37 sec) torus-translation-lattice.inp:QUADRATIC_GAP 0.4194071278 OK ( 9.17 sec) torus-translation-lattice.inp:QUADRATIC_TRANSLATION_IMAG 0.8660254038 OK torus-translation-lattice.inp:QUADRATIC_TRANSLATION_LEAKAGE - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-quadratic-pseudospectrum (251 of 556) done in 36.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 8.07 sec) Ar_mixed_planar.inp -21.07446762 OK ( 6.16 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 2.69 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 6.66 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 12.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-1-3 (252 of 556) done in 36.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 5.98 sec) HeH-water-cdft-state-1.inp - OK ( 9.05 sec) HeH-water-cdft-state-2.inp - OK ( 8.16 sec) HeH-water-mixed-cdft-1.inp -0.1447514201 OK ( 3.03 sec) HeH-water-mixed-cdft-2.inp -0.14475142 OK ( 7.95 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 6.24 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 12.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-cdft (253 of 556) done in 52.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-linearized-open-shell h2_linrtbse_tda_open_shell_restart.inp:LinRTBSE_1st_excit_ener 12.1082 OK ( 46.24 sec) h2_linrtbse_tda_open_shell_restart.inp:LinRTBSE_2nd_excit_ener 18.0146 OK h2_linrtbse_tda_open_shell_restart.inp:LinRTBSE_3rd_excit_ener 25.0473 OK h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_1st_excit_ener 12.1082 OK ( 24.25 sec) h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_2nd_excit_ener 18.0146 OK h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_3rd_excit_ener 25.0473 OK h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_static_pol_xx 0.4372898184 OK h2_linrtbse_tda_open_shell_restart_cont.inp:LinRTBSE_static_pol_xx_total 0.8745796368 OK h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_1st_excit_ener 11.9498 OK ( 68.54 sec) h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_2nd_excit_ener 17.4343 OK h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_3rd_excit_ener 24.9626 OK h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_static_pol_xx 0.3282173505 OK h2_linrtbse_abba_rirs_open_shell.inp:LinRTBSE_static_pol_xx_total 0.6564347009 OK h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_1st_excit_ener 12.108 OK ( 65.76 sec) h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_2nd_excit_ener 18.0137 OK h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_3rd_excit_ener 25.0467 OK h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_static_pol_xx 0.4372999734 OK h2_linrtbse_tda_full_rirs_open_shell.inp:LinRTBSE_static_pol_xx_total 0.8745999468 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-linearized-open-shell (254 of 556) done in 204.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-5 ft1.inp - OK ( 69.93 sec) ft2.inp - OK ( 18.49 sec) ft3.inp - OK ( 19.74 sec) ft3_fine.inp - OK ( 25.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-5 (255 of 556) done in 134.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.87 sec) COBe_gfn1.inp -7.435245881 OK ( 0.95 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.34 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.29 sec) COBe_gfn1_force.inp 2e-08 OK ( 1.06 sec) H2SO4_gfn1_force.inp 1e-08 OK ( 3.70 sec) Hg2Cl2_gfn1_force.inp 1.1e-07 OK ( 1.52 sec) Si_gfn1_ot_kp.inp:E_total -14.71776372 OK ( 4.20 sec) Si_gfn1_ot_kp.inp:N_special_kpoints 4 OK Si_gfn1_ot_kp_lbfgs_rotation.inp:E_total -14.71776376 OK ( 5.60 sec) Si_gfn1_ot_kp_lbfgs_rotation.inp:N_special_kpoints 4 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn1 (256 of 556) done in 18.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-3 h2o_t05.inp - OK ( 11.65 sec) h2o_t06.inp - OK ( 9.05 sec) h2o_t07.inp - OK ( 14.04 sec) h2o_t08.inp - OK ( 15.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-3 (257 of 556) done in 50.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stress-analytical-2d C_lda_analytic.inp 0.000839904279 OK ( 8.41 sec) C_lda_MT.inp 0.000836885557 OK ( 9.00 sec) C_lda_uks_analytic.inp 0.000839897564 OK ( 11.68 sec) C_lda_uks_MT.inp 0.000836878849 OK ( 11.75 sec) C_pbe_analytic.inp 0.000853484165 OK ( 9.16 sec) C_pbe_MT.inp 0.000851083646 OK ( 10.25 sec) C_pbe_uks_analytic.inp 0.000853480577 OK ( 15.83 sec) C_pbe_uks_MT.inp 0.000851080054 OK ( 15.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stress-analytical-2d (258 of 556) done in 91.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 2.42 sec) htest_2.inp -17.14603642 OK ( 1.71 sec) htest_3.inp -17.14603642 OK ( 1.70 sec) htest_4.inp -17.14603642 OK ( 1.67 sec) htest_5.inp -17.14603642 OK ( 1.60 sec) htest_6.inp -17.14603642 OK ( 1.76 sec) htest_7.inp -17.13771713 OK ( 1.52 sec) htest_8.inp -17.13771713 OK ( 1.63 sec) htest_9.inp -17.13771713 OK ( 1.64 sec) hlsd_1.inp -16.81101157 OK ( 2.24 sec) hlsd_2.inp -16.81101157 OK ( 2.17 sec) hlsd_3.inp -16.81101157 OK ( 1.82 sec) hlsd_4.inp -16.81101157 OK ( 2.25 sec) hlsd_5.inp -16.81101157 OK ( 2.39 sec) hlsd_6.inp -16.8005568 OK ( 2.52 sec) hlsd_7.inp -16.8005568 OK ( 2.52 sec) hlsd_8.inp -16.8005568 OK ( 2.30 sec) hlsd_9.inp -16.8005568 OK ( 2.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hirshfeld (259 of 556) done in 36.07 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-lsroks O2.inp -31.53474099 OK ( 6.99 sec) O2_pbe0.inp -31.94953055 OK ( 25.73 sec) ch2o_rs.inp -22.58437139 OK ( 25.61 sec) ch2o_hf.inp -22.08546196 OK ( 23.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-lsroks (260 of 556) done in 81.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3bj-s-ref b3lyp_d3bj_s.inp -0.005594946231 OK ( 5.57 sec) r2scan_d3bj_s.inp -0.001038467584 OK ( 6.49 sec) revtpss_d3bj_s.inp -0.003922459176 OK ( 6.94 sec) dftd3bj_t1.inp -0.003551237821 OK ( 0.86 sec) dftd3bj_t2.inp -0.05897356225 OK ( 2.24 sec) dftd3bj_t3.inp -0.001124240039 OK ( 4.38 sec) dftd3bj_t4.inp -84.29821632 OK ( 6.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3bj-s-ref (261 of 556) done in 32.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 2.13 sec) ch2o_2.inp -22.56644339 OK ( 1.76 sec) ch2o_3.inp -59.93603129 OK ( 1.55 sec) ch2o_4.inp -59.93603129 OK ( 2.04 sec) ch2o_5.inp -22.56644339 OK ( 1.43 sec) ch2o_6.inp -59.93603129 OK ( 1.53 sec) ch2o_7.inp -22.56644339 OK ( 1.47 sec) ch2o_8.inp -22.56644339 OK ( 1.42 sec) ch2o_9.inp -22.56644339 OK ( 1.36 sec) H2_upf.inp -1.135018613 OK ( 8.94 sec) H2O_upf.inp -17.11480554 OK ( 7.70 sec) CH2O_upf.inp -22.74205637 OK ( 9.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kind (262 of 556) done in 40.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.27670937 OK ( 38.39 sec) ch2o_pbe_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.010069846 OK ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.26275058 OK ( 24.44 sec) ch2o_pbe_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Energy 0.53798789 OK ( 49.20 sec) ch2o_pbe0_rks_s_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.0038608628 OK ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Energy 0.38399714 OK ( 22.04 sec) ch2o_pbe0_rks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength - OK ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Energy 0.25518424 OK ( 40.61 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp:TDDFPT_Check_Osc_Strength 0.009806659 OK ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Energy 0.25525564 OK ( 35.23 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp:TDDFPT_Check_Osc_Strength 0.0096157197 OK no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Energy 0.21062029 OK ( 63.91 sec) no_pbe_uks_d_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.017924205 OK o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Energy 0.811288 OK ( 71.96 sec) o2_pbe_uks_t_tddfpt.inp:TDDFPT_Check_Osc_Strength 0.040124936 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-2 (263 of 556) done in 345.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 46.05 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-off.inp:E_total -12.47387109 OK ( 54.33 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 87.60 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 52.76 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 48.19 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-restart-restore.inp:E_total -12.47387109 OK ( 15.15 sec) c2h2-gpw-restart-restore.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-restart-reduce.inp:E_total -12.47387109 OK ( 14.77 sec) c2h2-gpw-restart-reduce.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-restart-inverse.inp:E_total -12.47387109 OK ( 11.90 sec) c2h2-gpw-restart-inverse.inp:E_gap_DFT_2 0.261219 OK c2h2-gpw-history-restart.inp:E_total -12.47387109 OK ( 5.94 sec) c2h2-gpw-history-restart.inp:E_gap_DFT_2 0.261219 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-lvlshift (264 of 556) done in 336.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.89 sec) wdim_nonscc.inp -5.770172371 OK ( 0.59 sec) wdimmc_scc.inp -5.766599393 OK ( 0.57 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.54 sec) epc_1.inp -5.770199034 OK ( 1.04 sec) epc_2.inp -5.770172371 OK ( 0.43 sec) epc_4.inp -5.770211194 OK ( 1.53 sec) fdeb_1.inp - OK ( 3.08 sec) fdeb_2.inp - OK ( 3.60 sec) fdeb_3.inp - OK ( 1.86 sec) fdeb_4.inp - OK ( 4.93 sec) fdeb_5.inp - OK ( 3.72 sec) fdeb_6.inp - OK ( 4.55 sec) fdeb_7.inp - OK ( 7.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/xTB/regtest (265 of 556) done in 34.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.38 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.35 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.41 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.47 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.38 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.38 sec) nh3-meta-0.inp 0.1103559725 OK ( 1.43 sec) nh3-meta-1.inp 0.02395480691 OK ( 1.23 sec) nh3-meta-2.inp 0.006461194533 OK ( 1.40 sec) nh3-meta-3.inp 0.002564878078 OK ( 1.35 sec) nh3-meta-4.inp 0.01529445258 OK ( 2.15 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 0.83 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 0.80 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.34 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.59 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.57 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.58 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-10 (266 of 556) done in 13.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-2 ch2o-3.inp -5.754630608 OK ( 2.28 sec) ch2o-5.inp -5.754630732 OK ( 1.31 sec) ch2o.inp -5.750873918 OK ( 0.45 sec) ch2o_ls.inp -5.750873909 OK ( 0.50 sec) ch2o-r.inp -5.750873918 OK ( 0.41 sec) ch2o_force.inp 1e-08 OK ( 4.21 sec) ch2o_uks_force.inp 1e-08 OK ( 6.68 sec) h2o-2.inp -130.5467157 OK ( 3.46 sec) h2-otdiag.inp -0.6735916583 OK ( 0.68 sec) h2o-6.inp -131.2533725 OK ( 9.32 sec) h2o-7.inp -131.2653681 OK ( 6.06 sec) dftb_h2o_direct_stress.inp:DEBUG_stress_sum 9.97e-10 OK ( 3.20 sec) dftb_h2o_direct_stress.inp:DEBUG_force_sum - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-2 (267 of 556) done in 38.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 16.38 sec) O2_dyn_mme.inp 0.047750249 OK ( 13.82 sec) CH_dyn_screen.inp -5.700358031 OK ( 22.97 sec) CH_dyn_screen_single_group.inp -5.700358031 OK ( 22.29 sec) MOM_MP2_geoopt.inp -13.96941467 OK ( 21.81 sec) H2O_MD_mme.inp -17.05680758 OK ( 14.24 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 19.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-grad-2 (268 of 556) done in 131.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 105.16 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 53.38 sec) RI_RPA_CH3.inp -7.415612316 OK ( 107.10 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 122.71 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 4.11 sec) RI_RPA_H2O_minimax.inp -17.14569112 OK ( 98.26 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 102.25 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 124.00 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 23.78 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 112.61 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 46.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-rpa (269 of 556) done in 900.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 6.01 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 5.57 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 12.16 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 7.57 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 2.79 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 2.33 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 3.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-1-1 (270 of 556) done in 39.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-4 ch2o_tblite_mixer.inp -5.758787029 OK ( 0.38 sec) ch2o_cp2k_modified_broyden.inp -5.758787029 OK ( 0.34 sec) H+.inp 0.2349995295 OK ( 1.09 sec) co.inp -5.049808951 OK ( 0.41 sec) h2o-3.inp -130.5424592 OK ( 4.95 sec) h2o-4.inp -130.5570125 OK ( 4.03 sec) h2o_hb_corr.inp -12.22019538 OK ( 4.69 sec) test-lsd.inp -5.758787025 OK ( 0.73 sec) test-lsd-ls.inp -5.758787021 OK ( 0.39 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 4.88 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 4.07 sec) h2o_disp1.inp -130.4137813 OK ( 2.19 sec) h2o_disp2.inp -130.7583561 OK ( 1.70 sec) h2o_disp3.inp -130.7654289 OK ( 6.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-4 (271 of 556) done in 36.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-1 ch2o-1.inp -5.762509627 OK ( 1.51 sec) ch2o-2.inp -5.750873689 OK ( 0.79 sec) ch2o-p.inp -5.750873918 OK ( 0.30 sec) h2o-1.inp -130.5570121 OK ( 3.31 sec) h2o.inp -130.4137813 OK ( 2.51 sec) h2o_emd.inp -4.065227548 OK ( 4.49 sec) h2o_rtp.inp -4.065528557 OK ( 1.92 sec) c2h2_emd_mix.inp -3.915844418 OK ( 7.50 sec) h2o-atprop1.inp -130.777664 OK ( 7.57 sec) h2o-atprop2.inp -131.6809933 OK ( 7.07 sec) h2o-atprop3.inp -131.3346565 OK ( 7.26 sec) c_kp2.inp -13.76786046 OK ( 1.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-1 (272 of 556) done in 45.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-2 h2o_t01.inp - OK ( 9.55 sec) h2o_t02.inp - OK ( 10.09 sec) h2o_t03.inp - OK ( 10.32 sec) h2o_t04.inp - OK ( 10.14 sec) bnt3.inp - OK ( 7.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-2 (273 of 556) done in 47.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-2 h2o_lri.inp - OK ( 10.38 sec) h2o_pade_fd.inp - OK ( 12.73 sec) h2o_hfx.inp - OK ( 5.84 sec) h2o_hfx_admm.inp - OK ( 9.36 sec) h2o_admm_gapw.inp - OK ( 12.01 sec) h2o_admm_x.inp - OK ( 15.46 sec) h2o_pbe_fd.inp - OK ( 11.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-2 (274 of 556) done in 77.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-spinpol ch2o.inp -7.706067173 OK ( 1.51 sec) Ferrocene.inp -29.41637966 OK ( 11.56 sec) ch2o_force.inp - OK ( 1.54 sec) ch2o_stress.inp - OK ( 7.00 sec) ch2o_kp_force.inp - OK ( 7.38 sec) ch2o_kp_stress.inp - OK ( 26.80 sec) ch2o_polar.inp - OK ( 1.52 sec) h2o_sTDA_spin.inp - OK ( 4.94 sec) Fecp2_1.inp -29.47908648 OK ( 4.71 sec) Fecp2_5.inp -29.37543244 OK ( 7.30 sec) Fecp2_5_sp.inp -29.45805742 OK ( 6.06 sec) Fecp2_5_spext.inp -29.45805742 OK ( 6.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-spinpol (275 of 556) done in 87.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 20.26 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 24.84 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 13.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-2-2 (276 of 556) done in 58.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.400420601 OK ( 12.20 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820809 OK ( 6.96 sec) CH3-BP-CAUCHY.inp -7.400420601 OK ( 11.29 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820809 OK ( 8.01 sec) CH4-BP-MO_DIAG.inp -8.079211085 OK ( 6.12 sec) CH4-BP-MO_NO_DIAG.inp -8.079211085 OK ( 6.28 sec) CH4-BP-NONE.inp -8.077120267 OK ( 6.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-2 (277 of 556) done in 57.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-os H2O_df0.inp:TDDFPT_Check_Energy 0.59300779 OK ( 3.38 sec) H2O_df0.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK H2O_df1.inp:TDDFPT_Check_Energy 0.59300779 OK ( 2.60 sec) H2O_df1.inp:TDDFPT_Check_Osc_Strength 0.3026024 OK H2O_df2.inp:TDDFPT_Check_Energy 0.59300779 OK ( 2.49 sec) H2O_df2.inp:TDDFPT_Check_Osc_Strength 43.764688 OK H2O_df3.inp:TDDFPT_Check_Energy 0.59300779 OK ( 2.75 sec) H2O_df3.inp:TDDFPT_Check_Osc_Strength 2.0716472 OK H2O_df4.inp:TDDFPT_Check_Energy 0.59300779 OK ( 2.68 sec) H2O_df4.inp:TDDFPT_Check_Osc_Strength 0.34970609 OK NO_df0.inp:TDDFPT_Check_Energy 0.31464224 OK ( 10.83 sec) NO_df0.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK NO_df1.inp:TDDFPT_Check_Energy 0.31464224 OK ( 9.59 sec) NO_df1.inp:TDDFPT_Check_Osc_Strength 0.00043376801 OK NO_df2.inp:TDDFPT_Check_Energy 0.31464224 OK ( 10.34 sec) NO_df2.inp:TDDFPT_Check_Osc_Strength 0.18406189 OK NO_df3.inp:TDDFPT_Check_Energy 0.31464224 OK ( 10.58 sec) NO_df3.inp:TDDFPT_Check_Osc_Strength 0.00043785886 OK NO_df4.inp:TDDFPT_Check_Energy 0.31464224 OK ( 10.71 sec) NO_df4.inp:TDDFPT_Check_Osc_Strength 0.00020832769 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-os (278 of 556) done in 65.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600302 OK ( 7.69 sec) 2H2O_dpa_2.inp -34.38595444 OK ( 6.84 sec) 2H2O_dpa_3.inp -34.38555825 OK ( 6.30 sec) 2H2O_dpa_4.inp -34.32111668 OK ( 6.09 sec) 2H2O_dpa_5.inp -34.38555817 OK ( 8.49 sec) 2H2O_dpa_6.inp -34.3211166 OK ( 7.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-lrigpw-2 (279 of 556) done in 42.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-3 Al-kpoint-mermin-lbfgs.inp -8.15998708 OK ( 7.97 sec) Al-kpoint-mermin-lbfgs-occ.inp -2.903015358 OK ( 7.11 sec) Al-kpoint-mermin-broyden-occ.inp -2.903015358 OK ( 6.84 sec) Al-kpoint-mermin-diis-occ.inp -8.163350684 OK ( 5.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-3 (280 of 556) done in 27.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gapw-ecp H2_NATIVE_SKALA_GAPW_ECP_STRESS_DEBUG.inp 0.2049315868 OK ( 13.08 sec) HCl_NATIVE_SKALA_GAPW_ECP_KP_INV_STRESS.inp -13.35306665 OK ( 3.60 sec) HCl_NATIVE_SKALA_GAPW_ECP_KP_SPGLIB_STRESS.inp -13.35306665 OK ( 3.97 sec) HCl_NATIVE_SKALA_GAPW_ECP_KP_SYM_STRESS.inp -13.35306665 OK ( 2.96 sec) HCl_NATIVE_SKALA_GAPW_ECP_STRESS.inp -13.35681226 OK ( 3.77 sec) HCl_NATIVE_SKALA_GAPW_GPWTYPE_ECP_STRESS.inp -15.35658355 OK ( 6.87 sec) HCl_NATIVE_SKALA_GAPW_XC_ECP_STRESS.inp -15.34437962 OK ( 3.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gapw-ecp (281 of 556) done in 38.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 3.86 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 4.90 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 3.67 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 6.51 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 2.65 sec) SiC-stress-tpss.inp -239067.9809 OK ( 10.81 sec) SiC-stress-br89.inp -51222.34096 OK ( 9.86 sec) LiH-stress-pbe-uks-vdW.inp -2613.777089 OK ( 6.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stress (282 of 556) done in 48.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SIRIUS/regtest-1 Au.inp - TIMED OUT ( 402.84 sec) Fe.inp - TIMED OUT ( 402.86 sec) Fe_dos.inp - TIMED OUT ( 402.81 sec) He-full-potential.inp -2.835107802 OK ( 164.23 sec) SrVO.inp - TIMED OUT ( 403.36 sec) LiF.inp -36.65852926 OK ( 49.66 sec) N2.inp -16.57213761 OK ( 339.76 sec) Fe-upf.inp -322.3740782 OK ( 149.93 sec) Au_GTH.inp -33.15734263 OK ( 164.45 sec) Au_GTH_SOC.inp - TIMED OUT ( 403.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SIRIUS/regtest-1 (283 of 556) done in 2883.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.400420601 OK ( 15.87 sec) CH3-BP-NONE_DM.inp -7.397721995 OK ( 11.14 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047881 OK ( 7.42 sec) CH4-BP-NONE_DM.inp -8.077120267 OK ( 6.25 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 5.39 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07863706 OK ( 5.58 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 4.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-dm (284 of 556) done in 56.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 7.60 sec) FHchain-dogleg.inp -99.28298486 OK ( 26.84 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 6.43 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 10.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-trustr (285 of 556) done in 50.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-3 ch2o-4.inp -5.750873916 OK ( 0.77 sec) ch2o-ot1.inp -5.758177607 OK ( 0.50 sec) ch2o-ot2.inp -5.753139362 OK ( 0.50 sec) ch2o-ot3.inp -5.742387139 OK ( 0.51 sec) ch2o-ot4.inp -5.714822833 OK ( 0.53 sec) ch2o-ot6.inp -5.757344963 OK ( 0.54 sec) h2o-5.inp -130.5570121 OK ( 5.62 sec) fa_atprop.inp -5.754630732 OK ( 0.64 sec) fa2_atprop.inp -5.750873918 OK ( 0.31 sec) h2o_atprop.inp -130.5560908 OK ( 12.39 sec) h2o_md.inp -130.435121 OK ( 6.84 sec) c_kp1.inp -13.76936385 OK ( 0.79 sec) c_kp2_stress.inp:E_total -13.76771748 OK ( 8.19 sec) c_kp2_stress.inp:M042 6.069e-09 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-3 (286 of 556) done in 38.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3-lib-ref pbe_dftd3_lib.inp -17.19945925 OK ( 8.82 sec) blyp_dftd3_lib.inp -8.03697992 OK ( 9.05 sec) bp86_dftd3_lib.inp -8.102393105 OK ( 8.24 sec) b3lyp_dftd3_lib.inp -48.22503187 OK ( 7.71 sec) pbe0_dftd3_lib.inp -11.71153758 OK ( 6.56 sec) tpss_dftd3_lib.inp -17.19971582 OK ( 7.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3-lib-ref (287 of 556) done in 47.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 1.83 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 1.17 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 1.22 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 1.22 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 1.14 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 1.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 1.50 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 1.69 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 1.84 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 1.82 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 1.56 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 2.11 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 1.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-2-erf (288 of 556) done in 26.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 2.18 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 1.34 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 1.72 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 1.78 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 1.54 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 1.36 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 1.25 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 1.23 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 1.49 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 1.39 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 1.51 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 1.42 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 1.49 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 1.50 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 1.53 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 2.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-2-swave (289 of 556) done in 26.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-2 Al-kpoint-mermin-gaussian.inp:E_total -2.201247329 OK ( 5.78 sec) Al-kpoint-mermin-gaussian.inp:NO_TEXT - OK Al-kpoint-mermin-gaussian.inp:NO_TEXT - OK Al-kpoint-mermin-methfessel-paxton.inp:E_total -2.200056177 OK ( 5.23 sec) Al-kpoint-mermin-methfessel-paxton.inp:NO_TEXT - OK Al-kpoint-mermin-methfessel-paxton.inp:NO_TEXT - OK Al-kpoint-mermin-marzari-vanderbilt.inp:E_total -2.199902246 OK ( 5.34 sec) Al-kpoint-mermin-marzari-vanderbilt.inp:NO_TEXT - OK Al-kpoint-mermin-marzari-vanderbilt.inp:NO_TEXT - OK Al-kpoint-mermin-auto.inp:E_total -3.004208156 OK ( 5.13 sec) Al-kpoint-mermin-auto.inp:OT_added_mos_auto_grow - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-3-2 (290 of 556) done in 21.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004976 OK ( 24.93 sec) H2O_grad_sd.inp -16.99004943 OK ( 18.22 sec) H2O_grad_pr.inp -16.99004915 OK ( 15.18 sec) H2O_grad_richardson.inp -16.99005086 OK ( 15.20 sec) H2O_grad_cg_enforce.inp -16.99004976 OK ( 13.52 sec) H2O_grad_cg_recalc.inp -16.99004937 OK ( 15.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-grad-solvers (291 of 556) done in 102.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 2.50 sec) check_ex_14.inp 0.005020140884 OK ( 0.25 sec) test_ex_14.inp 0.005020140884 OK ( 0.25 sec) si_muc_cell_opt.inp -2.299840343 OK ( 0.40 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.24 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.25 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.21 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.23 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.23 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.59 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.43 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 0.95 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.40 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 0.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-13 (292 of 556) done in 9.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn1-periodic COBe_gfn1_fd.inp -7.428487074 OK ( 2.05 sec) CH2O_gfn1.inp -7.850489104 OK ( 0.97 sec) Si_gfn1_fd.inp -14.44320246 OK ( 5.23 sec) Si_gfn1_kp.inp -14.70433443 OK ( 0.63 sec) Si_gfn1_kp_kpsym.inp:E_total -14.72017602 OK ( 0.94 sec) Si_gfn1_kp_kpsym.inp:N_special_kpoints 4 OK Si_gfn1_kp_spglib_backend.inp:E_total -14.72017602 OK ( 0.87 sec) Si_gfn1_kp_spglib_backend.inp:N_special_kpoints 4 OK Al_fcc_gfn1_kp_ot_smear.inp:E_total -1.146917584 OK ( 3.20 sec) Al_fcc_gfn1_kp_ot_smear.inp:Electronic_entropic_energy -0.0007123246256 OK Al_fcc_gfn1_kp_ot_smear.inp:N_special_kpoints 2 OK Al_fcc_gfn1_kp_ot_smear.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_smear.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_smear.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:E_total -1.146917584 OK ( 6.56 sec) Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:Electronic_entropic_energy -0.0007123246256 OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:N_special_kpoints 2 OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:NO_TEXT - OK Al_fcc_gfn1_kp_ot_fermi_low_rank.inp:NO_TEXT - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn1-periodic (293 of 556) done in 20.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 5.13 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 6.95 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 4.63 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 6.00 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 4.84 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 6.13 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 8.70 sec) admm_dbcsr_thread_dist.inp -217.9257929 OK ( 8.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-3 (294 of 556) done in 50.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 3.79 sec) si8_broy_kry.inp -31.0653445 OK ( 8.81 sec) si8_broy_kry_r.inp -31.06537127 OK ( 20.57 sec) Al4_lan_nb4.inp -8.144599311 OK ( 8.91 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 8.23 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 9.65 sec) si8_broy_lsd.inp -31.14863008 OK ( 4.05 sec) md-01.inp -1.163861679 OK ( 6.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-7 (295 of 556) done in 70.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044075 OK ( 1.50 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.75 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.83 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.88 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.76 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.76 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.73 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.76 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 0.83 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 0.91 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.62 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.62 sec) h2o_vib.inp:Vib_freq 1465.610404 OK ( 1.56 sec) h2o_vib.inp:Vib_frc_const 0.08791982245 OK tmol.inp -41.90845661 OK ( 1.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-4 (296 of 556) done in 13.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-5 bnt1.inp - OK ( 12.08 sec) ft1.inp - OK ( 57.54 sec) ft2.inp - OK ( 14.85 sec) ft3.inp - OK ( 19.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-5 (297 of 556) done in 103.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ec-meta N2_pade_tpss.inp -19.5295466 OK ( 6.67 sec) N2_tpss_pade.inp -19.79549234 OK ( 10.19 sec) N2_pade_br89.inp -19.51903581 OK ( 5.06 sec) N2_br89_pade.inp -19.79537155 OK ( 7.29 sec) N2_pade_tpss_stress.inp -5019720.055 OK ( 6.10 sec) N2_tpss_pade_stress.inp -5026522.344 OK ( 8.55 sec) N2_pade_br89_stress.inp -5033046.067 OK ( 6.21 sec) N2_br89_pade_stress.inp -5025433.151 OK ( 12.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ec-meta (298 of 556) done in 62.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 1.02 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.49 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 1.49 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 1.38 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 4.95 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 1.21 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 1.32 sec) H2O-256_C-NNP_MD-bitexact.inp:M_INIT_ENERGY 15004.99248 OK ( 2.33 sec) H2O-256_C-NNP_MD-bitexact.inp:M002 15004.98706 OK H2O-256_C-NNP_MD-bitexact.inp:M_CONS_QTY 15006.08614 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NNP/regtest-1 (299 of 556) done in 14.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-wannier90-projections he2_hexagonal.inp:WANNIER90_SCF_MO_REUSE - OK ( 14.64 sec) he2_hexagonal.inp:WANNIER90_REUSE_VALIDATION - OK he2_hexagonal.inp:WANNIER90_PROJECTION_MIN_SVALUE 0.49884 OK he2_hexagonal_diagonalize.inp 0.49884 OK ( 2.64 sec) he_window.inp 0.99997 OK ( 4.11 sec) li_both.inp:WANNIER90_SCF_MO_REUSE - OK ( 23.79 sec) li_both.inp:WANNIER90_PROJECTION_MIN_SVALUE 0.994 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-wannier90-projections (300 of 556) done in 45.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 10.31 sec) h2o_f10.inp -16.66860074 OK ( 9.53 sec) h2o_f10b.inp -17.00361692 OK ( 8.61 sec) h2o_f10c.inp -17.1129058 OK ( 22.26 sec) h2o_f11.inp -17.23630807 OK ( 30.54 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda-force-2 (301 of 556) done in 81.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-3 Si_gfn2_fd_force.inp - OK ( 113.51 sec) Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_stress_sum 5.0412e-08 OK ( 3.39 sec) Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_periodic_stress_sum 4.7241e-08 OK Ar_layer_gfn2_xz_kp_debug.inp:DEBUG_force_sum 2.33e-06 OK Ar_layer_gfn2_xz_kp_debug.inp:N_special_kpoints 2 OK Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_stress_sum 1.457e-09 OK ( 2.50 sec) Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_periodic_stress_sum 5.38e-10 OK Ar2_chain_gfn2_x_kp_debug.inp:DEBUG_force_sum 4.5e-07 OK Ar2_chain_gfn2_x_kp_debug.inp:N_special_kpoints 1 OK Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_stress_sum 1.634e-09 OK ( 3.73 sec) Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_periodic_stress_sum 7.14e-10 OK Ar2_chain_gfn2_y_kp_debug.inp:DEBUG_force_sum 4.5e-07 OK Ar2_chain_gfn2_y_kp_debug.inp:N_special_kpoints 1 OK Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_stress_sum 4.9681e-08 OK ( 3.31 sec) Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_periodic_stress_sum 4.6887e-08 OK Ar_layer_gfn2_yz_kp_debug.inp:DEBUG_force_sum 2.33e-06 OK Ar_layer_gfn2_yz_kp_debug.inp:N_special_kpoints 2 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-3 (302 of 556) done in 126.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdft-hfx N2_t01.inp -19.83213121 OK ( 4.55 sec) N2_t02.inp -19.83386918 OK ( 5.77 sec) N2_t03.inp -19.8444975 OK ( 4.36 sec) N2_t04.inp -19.82880679 OK ( 7.15 sec) N2_t05.inp -19.83505269 OK ( 20.55 sec) N2_t06.inp -19.82621027 OK ( 26.06 sec) N2_t07.inp -19.82950951 OK ( 25.75 sec) N2_t08.inp -19.82952305 OK ( 25.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dcdft-hfx (303 of 556) done in 119.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-bs cu2cl6_m1_std.inp:E_total -184.395693 OK ( 25.25 sec) cu2cl6_m1_std.inp:S2_estimate - OK cu2cl6_m3_std.inp:E_total -184.4545159 OK ( 23.16 sec) cu2cl6_m3_std.inp:S2_estimate 2.080475 OK cu2cl6_m1_clp6cud9.inp:E_total -183.9493004 OK ( 22.00 sec) cu2cl6_m1_clp6cud9.inp:S2_estimate 0.979651 OK cu2cl6_m3_clp6cud9.inp:E_total -184.4251373 OK ( 23.60 sec) cu2cl6_m3_clp6cud9.inp:S2_estimate 2.034656 OK o2.inp -31.67129697 OK ( 9.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-bs (304 of 556) done in 103.37 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 22.49 sec) NO2-EPR-2.inp -0.00142773 OK ( 20.59 sec) NO2-EPR-3.inp -0.00166564 OK ( 24.55 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 17.92 sec) H2Om.inp -75.90112324 OK ( 6.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-epr-1 (305 of 556) done in 92.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-gapw gapw_fragment_he.inp -1.990365631 OK ( 4.72 sec) gapw_fragment_h.inp -0.4952500293 OK ( 3.40 sec) HeH_fragment_hirshfeld_molecular.inp 1.999471864 OK ( 4.07 sec) He2_becke_spin_periodic.inp:M071 0.2118954712 OK ( 13.46 sec) He2_becke_spin_periodic.inp:M072 0.00010336445 OK H2_hirshfeld_molecular.inp:M071 0.86006452 OK ( 4.31 sec) H2_hirshfeld_molecular.inp:M072 0.0119391736 OK H2_hirshfeld_periodic.inp:M071 0.9063022955 OK ( 3.69 sec) H2_hirshfeld_periodic.inp:M072 0.00326838971 OK H2He_becke_molecular.inp:M071 0.848418067 OK ( 5.53 sec) H2He_becke_molecular.inp:M072 0.0401333955 OK H2_cdft_ci_periodic.inp:M073 348.1620677 OK ( 10.25 sec) H2_cdft_ci_periodic.inp:M077 -1.158226424 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-gapw (306 of 556) done in 49.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.98 sec) ch2o_t02.inp 1.089157505 OK ( 0.93 sec) ch2o_t03.inp 1.127283642 OK ( 1.98 sec) ch2o_t04.inp 1.098289251 OK ( 1.78 sec) ch2o_t05.inp 22.68436521 OK ( 0.78 sec) ch2o_t06.inp 22.9748436 OK ( 1.93 sec) ch2o_t07.inp 0.9541018349 OK ( 1.44 sec) ch2o_t08.inp 0.9631215213 OK ( 1.74 sec) ch2o_t10.inp - OK ( 0.32 sec) ch2o_t11.inp - OK ( 2.45 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 0.86 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.36 sec) ch3br_atprop_nonbond.inp -11.78112905 OK ( 1.66 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-debug (307 of 556) done in 17.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-3 ch2o_t1.inp:TDDFPT_Check_Energy 0.18198539 OK ( 19.40 sec) ch2o_t1.inp:TDDFPT_Check_Osc_Strength 1.4704668e-06 OK ch2o_t2.inp:TDDFPT_Check_Energy 0.24172905 OK ( 20.34 sec) ch2o_t2.inp:TDDFPT_Check_Osc_Strength - OK ch2o_t3.inp:TDDFPT_Check_Energy 0.18293179 OK ( 6.88 sec) ch2o_t3.inp:TDDFPT_Check_Osc_Strength 4.7664526e-07 OK ch2o_t4.inp:TDDFPT_Check_Energy 0.24150172 OK ( 3.74 sec) ch2o_t4.inp:TDDFPT_Check_Osc_Strength - OK h2o_fxc_lda.inp:TDDFPT_Check_Energy 0.59983614 OK ( 3.51 sec) h2o_fxc_lda.inp:TDDFPT_Check_Osc_Strength 0.30002042 OK h2o_fxc_pade.inp:TDDFPT_Check_Energy 0.59982563 OK ( 2.62 sec) h2o_fxc_pade.inp:TDDFPT_Check_Osc_Strength 0.29994491 OK h2o_fxc_gga.inp:TDDFPT_Check_Energy 0.78955214 OK ( 3.78 sec) h2o_fxc_gga.inp:TDDFPT_Check_Osc_Strength 0.23556003 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-3 (308 of 556) done in 60.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/dbcsr dbcsr_mm_blas.inp - OK ( 0.31 sec) dbcsr_multistack.inp - OK ( 0.31 sec) dbcsr_types.inp - OK ( 0.33 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.39 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.41 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.35 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.38 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.39 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.26 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.29 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.28 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.29 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.32 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.27 sec) dbcsr_io_1.inp - OK ( 0.28 sec) dbcsr_order_N.inp 1910924.895 OK ( 1.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/dbcsr (309 of 556) done in 6.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 18.76 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 9.08 sec) H2O-ADMMS-HYB_stress.inp 21202.50055 OK ( 5.80 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 7.28 sec) O2-ADMMQ-GAPW_stress.inp 26965.79395 OK ( 6.18 sec) O2-ADMMS-OPTX_force.inp - OK ( 26.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-qps-2 (310 of 556) done in 73.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3-bj-auto-ref pbe_dftd3bj_auto.inp -15.80031351 OK ( 3.64 sec) blyp_dftd3bj_auto.inp -15.72599185 OK ( 3.22 sec) bp86_dftd3bj_auto.inp -15.87172923 OK ( 4.22 sec) b3lyp_dftd3bj_auto.inp -15.76212964 OK ( 4.15 sec) b3lyp_dftd3bj_overwrite.inp -15.76344211 OK ( 4.01 sec) pbe0_dftd3bj_auto.inp -15.80458919 OK ( 3.84 sec) tpss_dftd3bj_auto.inp -15.8182749 OK ( 5.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3-bj-auto-ref (311 of 556) done in 28.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-3 h2o_t05.inp - OK ( 9.83 sec) h2o_t06.inp - OK ( 14.40 sec) h2o_t07.inp - OK ( 19.35 sec) h2o_t08.inp - OK ( 16.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-3 (312 of 556) done in 59.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 4.37 sec) He+-noconstraint.inp -2.050079345 OK ( 1.64 sec) H-noconstraint.inp -0.4573446578 OK ( 1.89 sec) HeH-cdft-1.inp 1.200733562 OK ( 6.36 sec) HeH-cdft-2.inp 1.599542797 OK ( 2.05 sec) HeH-cdft-fragment-energy.inp -2.900196945 OK ( 3.55 sec) HeH-cdft-3.inp 1.415849431 OK ( 1.83 sec) HeH-cdft-4.inp 1.707100731 OK ( 1.89 sec) HeH-cdft-9.inp - OK ( 1.70 sec) HeH-cdft-5.inp 0.1451730893 OK ( 2.76 sec) HeH-cdft-6.inp 0.1451730893 OK ( 2.73 sec) HeH-cdft-7.inp 0.1451730893 OK ( 2.83 sec) HeH-cdft-8.inp 1.415849431 OK ( 1.68 sec) HeH-cdft-10.inp - OK ( 1.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-2 (313 of 556) done in 37.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gamma-frozen-density gpw-tpss.inp -22.29205082 OK ( 14.76 sec) gapw-tpss.inp -22.31457431 OK ( 18.77 sec) gapwxc-tpss.inp -22.28724847 OK ( 28.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gamma-frozen-density (314 of 556) done in 62.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d2-auto-ref pbe_dftd2_auto.inp -15.79967299 OK ( 5.27 sec) pbe_dftd2_overwrite.inp -15.80141941 OK ( 4.23 sec) blyp_dftd2_auto.inp -15.72374157 OK ( 3.31 sec) bp86_dftd2_auto.inp -15.87090468 OK ( 4.18 sec) b3lyp_dftd2_auto.inp -15.76060969 OK ( 3.92 sec) pbe0_dftd2_auto.inp -15.803975 OK ( 3.90 sec) tpss_dftd2_auto.inp -15.81786782 OK ( 4.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d2-auto-ref (315 of 556) done in 29.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-sf h2o_pade.inp:TDDFPT_Check_Energy 0.26282839 OK ( 6.12 sec) h2o_pade.inp:TDDFPT_Check_Osc_Strength - OK h2o_pbe.inp:TDDFPT_Check_Energy 0.25910299 OK ( 4.50 sec) h2o_pbe.inp:TDDFPT_Check_Osc_Strength - OK h2o_pbe0_col.inp:TDDFPT_Check_Energy 1.1975243 OK ( 9.96 sec) h2o_pbe0_col.inp:TDDFPT_Check_Osc_Strength - OK h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Energy 1.0887209 OK ( 7.86 sec) h2o_pbe0_admm_pbex.inp:TDDFPT_Check_Osc_Strength - OK h2o_pbe0_admm_none.inp:TDDFPT_Check_Energy 1.0951601 OK ( 7.50 sec) h2o_pbe0_admm_none.inp:TDDFPT_Check_Osc_Strength - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-sf (316 of 556) done in 35.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 12.09 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 11.01 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 6.90 sec) H2O-BP-Coul.inp -17.17292555 OK ( 4.07 sec) H2O-BP-sr.inp -16.71207469 OK ( 5.45 sec) H2O-BP-lr.inp -16.68987157 OK ( 5.25 sec) H2O-BP-cl.inp -17.63507875 OK ( 6.37 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 6.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-libxc (317 of 556) done in 57.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-2-1 H2-vib.inp:Vib_freq 3855.541352 OK ( 13.09 sec) H2-vib.inp:Vib_frc_const 0.5670180137 OK H2-vib_tc.inp -5.75138548 OK ( 5.38 sec) N2_raman.inp:Vib_freq 2662.743559 OK ( 36.12 sec) N2_raman.inp:Vib_frc_const 3.757278526 OK H2O-2.inp -17.14619645 OK ( 2.43 sec) H2O-3.inp -17.14553123 OK ( 3.20 sec) H2O-4.inp -17.14677585 OK ( 3.06 sec) ZrO.inp -62.20561058 OK ( 2.36 sec) Ar-12.inp -21.04252 OK ( 2.89 sec) Ar-13.inp -21.12624107 OK ( 1.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-2-1 (318 of 556) done in 70.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-5 Si_gfn2_fd_stress.inp 1.42279e-07 OK ( 47.01 sec) Si_gfn2_asym_fd_stress.inp 1.6978e-08 OK ( 48.81 sec) N2_gfn2_cp2k_kp_stress.inp:DEBUG_stress_sum 5.178e-09 OK ( 1.92 sec) N2_gfn2_cp2k_kp_stress.inp:N_special_kpoints 4 OK Si_gfn2_kp_kpsym.inp:E_total -13.65663937 OK ( 1.31 sec) Si_gfn2_kp_kpsym.inp:N_special_kpoints 4 OK Si_gfn2_kp_spglib_backend.inp:E_total -13.65663937 OK ( 1.25 sec) Si_gfn2_kp_spglib_backend.inp:N_special_kpoints 4 OK Si_gfn2_kp_spglib_shifted.inp:E_total -13.65663937 OK ( 1.33 sec) Si_gfn2_kp_spglib_shifted.inp:N_special_kpoints 4 OK Zn_fcc_gfn2_kp_k290.inp:E_total -0.5285748914 OK ( 1.43 sec) Zn_fcc_gfn2_kp_k290.inp:N_special_kpoints 4 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-5 (319 of 556) done in 103.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gcscf Li_gcscf.inp -44.03600835 OK ( 9.59 sec) Li_gcscf_gaussian.inp -44.03413398 OK ( 7.47 sec) Li_gcscf_mp.inp -44.03587619 OK ( 7.22 sec) Li_gcscf_mv.inp -44.03442503 OK ( 11.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gcscf (320 of 556) done in 36.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-3-spglib si_kp_kpsym.inp:E_total -14.74208555 OK ( 1.61 sec) si_kp_kpsym.inp:N_special_kpoints 4 OK si_kp_spglib_backend.inp:E_total -14.74208555 OK ( 1.42 sec) si_kp_spglib_backend.inp:N_special_kpoints 4 OK 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 bn_gfn1_kp_spglib_phase.inp:E_total -18.82000123 OK ( 0.64 sec) bn_gfn1_kp_spglib_phase.inp:N_special_kpoints 4 OK urea_gfn1_kp_spglib_boundary.inp:E_total -30.89448648 OK ( 0.53 sec) urea_gfn1_kp_spglib_boundary.inp:N_special_kpoints 6 OK urea_gfn1_kp_spglib_cellopt.inp:M011 -30.89525351 OK ( 5.80 sec) urea_gfn1_kp_spglib_cellopt.inp:N_special_kpoints 6 OK ice_viii_gfn2_kp_spglib_nonsymmorphic.inp:E_total -40.71301331 OK ( 3.08 sec) ice_viii_gfn2_kp_spglib_nonsymmorphic.inp:N_special_kpoints 6 OK ice_ix_gfn2_kp_k290_nonsymmorphic.inp:E_total -61.10270534 OK ( 3.40 sec) ice_ix_gfn2_kp_k290_nonsymmorphic.inp:N_special_kpoints 6 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-3-spglib (321 of 556) done in 17.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-2 COBe_gfn2.inp -6.692040919 OK ( 1.24 sec) NH3_gfn2.inp -4.425999637 OK ( 0.73 sec) COBe_gfn2_force.inp 2e-08 OK ( 2.01 sec) Ar_fcc_gfn2_ls.inp -17.12154209 OK ( 0.41 sec) Ar_fcc_gfn2_force.inp - OK ( 5.96 sec) Ar_fcc_gfn2_stress.inp 1.7922e-08 OK ( 3.51 sec) Ar_fcc_gfn2_kp_debug.inp:DEBUG_stress_sum 1.7922e-08 OK ( 3.00 sec) Ar_fcc_gfn2_kp_debug.inp:N_special_kpoints 4 OK Ar_fcc_gfn2_kp_spglib_backend_debug.inp:DEBUG_force_sum - OK ( 3.82 sec) Ar_fcc_gfn2_kp_spglib_backend_debug.inp:N_special_kpoints 4 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-2 (322 of 556) done in 20.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3bj-lib-ref pbe_dftd3bj_lib.inp -15.80031351 OK ( 4.18 sec) blyp_dftd3bj_lib.inp -15.72599185 OK ( 3.36 sec) bp86_dftd3bj_lib.inp -15.87172923 OK ( 3.21 sec) b3lyp_dftd3bj_lib.inp -15.76212964 OK ( 3.33 sec) pbe0_dftd3bj_lib.inp -15.80458919 OK ( 3.02 sec) tpss_dftd3bj_lib.inp -15.8182749 OK ( 3.82 sec) o2_dftd3bj_hf3c.inp -147.6247602 OK ( 2.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3bj-lib-ref (323 of 556) done in 23.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-2 h2o_t01.inp - OK ( 6.86 sec) h2o_t02.inp - OK ( 7.05 sec) h2o_t03.inp - OK ( 6.45 sec) h2o_t04.inp - OK ( 7.64 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-5-2 (324 of 556) done in 27.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp:TDDFPT_Check_Energy 0.94124653 OK ( 9.87 sec) h2o_lri01_only_es.inp:TDDFPT_Check_Osc_Strength 0.54212426 OK h2o_lri02_es_and_gs.inp:TDDFPT_Check_Energy 0.94215728 OK ( 7.61 sec) h2o_lri02_es_and_gs.inp:TDDFPT_Check_Osc_Strength 0.54161701 OK h2o_hfxlr.inp:TDDFPT_Check_Energy 0.2167534 OK ( 5.40 sec) h2o_hfxlr.inp:TDDFPT_Check_Osc_Strength 0.72818038 OK h2o_t01.inp:TDDFPT_Check_Energy 0.24796381 OK ( 3.47 sec) h2o_t01.inp:TDDFPT_Check_Osc_Strength 0.37524411 OK h2o_t02.inp:TDDFPT_Check_Energy 0.23697216 OK ( 3.10 sec) h2o_t02.inp:TDDFPT_Check_Osc_Strength 0.42331496 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-lri (325 of 556) done in 29.45 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gpw-mech H2_NATIVE_SKALA_GPW_FORCE.inp 0.00244019964 OK ( 3.25 sec) H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp:E_total -0.9657077609 OK ( 8.77 sec) H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp:M072 5.55343869e-05 OK H2_NATIVE_SKALA_GPW_SMOOTH_STRESS.inp:M031 -165014.5562 OK H2_NATIVE_SKALA_GPW_STRESS.inp -0.9662805127 OK ( 2.56 sec) HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp:M072 0.165868717 OK ( 4.63 sec) HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp:M031 -9429597.565 OK HF_NATIVE_SKALA_GPW_NLCC_FORCE.inp:SKALA_GAPW_composite_electrons 9.22730217 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gpw-mech (326 of 556) done in 19.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 4.93 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 4.31 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 4.38 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.94 sec) Ar_neumann.inp -21.07453252 OK ( 7.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-1-2 (327 of 556) done in 23.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 3.44 sec) CO_xastpxhh.inp -103.602119 OK ( 6.31 sec) CO_xastpval.inp -113.2755519 OK ( 1.56 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 2.17 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 3.40 sec) CO_xes_core0.5.inp -103.5126689 OK ( 7.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-3 (328 of 556) done in 24.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 1.94 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 4.93 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 2.06 sec) H2O_md_polar.inp 0.6195365196 OK ( 11.23 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.44 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.48 sec) xTB_LRraman_spin.inp - OK ( 1.24 sec) h2o_LRraman_LRI.inp 0.00428361895 OK ( 3.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-polar (329 of 556) done in 25.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 6.13 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 5.52 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 10.48 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 6.66 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 8.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mom-2 (330 of 556) done in 36.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-topology helium.inp - OK ( 2.12 sec) helium-chern.inp - OK ( 1.97 sec) neon-soc.inp - OK ( 4.40 sec) helium-nnkp.inp 3.141592654 OK ( 2.27 sec) neon-tqc.inp:TQC_PARITY_INDEX - OK ( 3.00 sec) neon-tqc.inp:TQC_ATOMIC_SIGNATURE - OK neon-tqc.inp:TQC_INVERSION_Z4 - OK neon-tqc-plane.inp:TQC_PARITY_INDEX - OK ( 2.57 sec) neon-tqc-plane.inp:TQC_ATOMIC_SIGNATURE - OK stanene-tqc.inp 1 OK ( 9.24 sec) helium-nnkp-beta.inp 3.141592654 OK ( 2.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-topology (331 of 556) done in 28.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 7.88 sec) regtest-Ar-T.inp 20.83152908 OK ( 5.90 sec) regtest-Ne-S.inp 45.22846372 OK ( 5.07 sec) regtest-Ne-PPs-GAPW.inp 148.045219 OK ( 7.37 sec) regtest-Ar-re-S.inp 239.8061901 OK ( 4.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-soc (332 of 556) done in 30.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-1 h2o_f01.inp:TDDFPT_Check_Energy 0.13835636 OK ( 9.78 sec) h2o_f01.inp:TDDFPT_Check_Osc_Strength 0.038399016 OK h2o_f01_coulomb_only.inp:TDDFPT_Check_Energy 1.0112785 OK ( 6.42 sec) h2o_f01_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.50299789 OK h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Energy 0.13836098 OK ( 8.83 sec) h2o_f01_pbe_gapwxc.inp:TDDFPT_Check_Osc_Strength 0.03835623 OK h2o_f01_pbe.inp:TDDFPT_Check_Energy 0.14114963 OK ( 8.93 sec) h2o_f01_pbe.inp:TDDFPT_Check_Osc_Strength 0.037230401 OK h2o_f02_coulomb_only.inp:TDDFPT_Check_Energy 0.2020913 OK ( 6.09 sec) h2o_f02_coulomb_only.inp:TDDFPT_Check_Osc_Strength 0.23119518 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-force-gapw-1 (333 of 556) done in 40.05 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-hfx-ri diamond_gapw_tc.inp -75.31778515 OK ( 2.49 sec) diamond_gpw_extRI.inp -8.128239211 OK ( 1.43 sec) diamond_gpw_extRI_kpsym.inp:M011 -8.128239211 OK ( 1.49 sec) diamond_gpw_extRI_kpsym.inp:N_special_kpoints 2 OK hBN_gapw_ovlp.inp -86.21359974 OK ( 2.89 sec) hBN_gapw_tc.inp -77.58814416 OK ( 2.46 sec) hBN_gapw_mix_cl_tc.inp -81.58088408 OK ( 3.03 sec) hBN_gpw_pbe0.inp -11.61535281 OK ( 2.47 sec) hBN_gpw_pbe0_kpsym.inp -11.61535281 OK ( 2.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-hfx-ri (334 of 556) done in 18.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spgr-id copper.inp 225 OK ( 5.13 sec) quartz.inp 154 OK ( 19.78 sec) argon.inp 99 OK ( 14.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spgr-id (335 of 556) done in 39.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nonortho graphite.inp -20.27797158 OK ( 3.00 sec) graphite2.inp -18.21648549 OK ( 3.87 sec) graphite3.inp -20.27797158 OK ( 1.81 sec) graphite-stm.inp - OK ( 5.46 sec) graphite-lumo.inp -14.812404 OK ( 2.40 sec) graph_b111.inp 216907.3224 OK ( 7.86 sec) graph_b111_gapw.inp 171728.6414 OK ( 8.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nonortho (336 of 556) done in 32.47 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 5.34 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 3.71 sec) TMC_prot_reorder.inp 4.776191085 OK ( 4.14 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 3.55 sec) TMC_PT.inp 0.5502905115 OK ( 3.56 sec) TMC_NPT.inp 4.418352709 OK ( 4.21 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 5.30 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 4.42 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 3.94 sec) TMC_sub_box.inp - OK ( 4.29 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 3.71 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 3.69 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/TMC/regtest (337 of 556) done in 49.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849529 OK ( 4.50 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 2.99 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 2.60 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 4.60 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 2.39 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 4.52 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 2.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-3 (338 of 556) done in 24.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 17.09 sec) dftd2_t1.inp -0.002910714182 OK ( 0.61 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.43 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.46 sec) dftd2_t4.inp -0.0278560736 OK ( 1.48 sec) dftd3_t1.inp -0.001476852092 OK ( 0.65 sec) dftd3_t2.inp -6.284602489e-05 OK ( 0.56 sec) dftd3_t3.inp -0.0002158848505 OK ( 0.53 sec) dftd3src1.inp -0.02610168099 OK ( 3.50 sec) dftd3src2.inp -0.01190472481 OK ( 5.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-vdw-corr-1 (339 of 556) done in 30.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 98.55605725 OK ( 3.18 sec) si8_noort_broy_wc_jacobi_ene2.inp 48.87645035 OK ( 2.51 sec) si8_noort_broy_wc_jacobi_ene1.inp 89.32958095 OK ( 2.48 sec) si8_noort_broy_wc_direct_ene.inp 285.2684605 OK ( 5.62 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 5.97 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 4.79 sec) si8_lsd_broy_wc.inp 2032.378845 OK ( 4.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-6-2 (340 of 556) done in 29.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-smeagol-2 au-1x1x4-bulk.inp 396.000001 OK ( 25.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-smeagol-2 (341 of 556) done in 25.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 2.43 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 3.30 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 5.35 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 5.76 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 4.14 sec) He2H-mixed-cdft-1.inp -5.883498469 OK ( 6.26 sec) He2H-mixed-cdft-2.inp -5.885488141 OK ( 4.96 sec) He2H-mixed-cdft-3.inp -5.881835586 OK ( 3.07 sec) He2H-mixed-cdft-4.inp -5.885897224 OK ( 14.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-5 (342 of 556) done in 49.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 2.25 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 1.43 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 3.09 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 2.76 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 1.19 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 1.32 sec) o2_ot_refine_3.inp -31.79349541 OK ( 1.74 sec) o2_ot_refine_4.inp -31.75046269 OK ( 1.55 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 1.38 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 1.08 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 1.00 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 1.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-refine-3 (343 of 556) done in 19.85 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461852 OK ( 132.36 sec) RI_RPA_grad_MP2_H2O_chol_off.inp -16.99959679 OK ( 122.25 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 183.33 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784304 OK ( 112.10 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623233 OK ( 117.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-rpa-grad (344 of 556) done in 667.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 3.71 sec) H2-ref.inp -1.118368934 OK ( 2.01 sec) frontier-orbitals-optimization-H2O.inp 7.548 OK ( 3.55 sec) opt-1.inp -455.31086 OK ( 2.89 sec) opt-2.inp -539.0414 OK ( 2.55 sec) frontier-orbitals-optimization-screening-H2O.inp 5.989 OK ( 11.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-optbas (345 of 556) done in 25.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-poisson He_2d_neutral_10A.inp -2.889455839 OK ( 3.51 sec) He_2d_neutral_20A.inp -2.889455811 OK ( 4.95 sec) He_2d_charged_10A.inp -2.051193464 OK ( 3.76 sec) He_2d_charged_20A.inp -2.009632252 OK ( 5.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-poisson (346 of 556) done in 18.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 2.16 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 1.70 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 1.38 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 1.29 sec) o2_ot_refine_1.inp -31.64514797 OK ( 2.21 sec) o2_ot_refine_2.inp -31.4799628 OK ( 2.61 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 1.65 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 1.89 sec) ethylene_l1_loc.inp 40.6360164 OK ( 2.06 sec) o2_ot_refine_roks.inp -31.34843769 OK ( 2.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-refine (347 of 556) done in 19.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-moments-kpoints C2_pbe_scf_kp.inp 0.544 OK ( 5.61 sec) C2_pbe_moment_kp.inp 0.344 OK ( 2.60 sec) C2_pbe_moment_kpset.inp 7100 OK ( 1.94 sec) CrSBr_open_shell.inp 0.0298 OK ( 4.28 sec) BiSb_soc_moment_kpset.inp:Dipole_SOC_file 1.7 OK ( 6.13 sec) BiSb_soc_moment_kpset.inp:BC_SOC_file -48.1 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-moments-kpoints (348 of 556) done in 20.56 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3-s-ref scan_d3_s.inp -0.0004377083551 OK ( 5.19 sec) dftd3src1.inp -0.02610168063 OK ( 3.36 sec) dftd3src2.inp -0.01190472463 OK ( 6.18 sec) dftd3_t1.inp -0.001476852128 OK ( 0.83 sec) dftd3_t2.inp -6.284602909e-05 OK ( 0.53 sec) dftd3_t3.inp -0.0002158848508 OK ( 0.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-d3-s-ref (349 of 556) done in 16.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 69.27 sec) Rn_stuttgart_gapw.inp 3584.128217 OK ( 9.13 sec) SbH3_def2_gapw.inp -241.6014363 OK ( 81.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ecp-2 (350 of 556) done in 159.61 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 3.96 sec) h2o-gapw-3.inp 68.8564 OK ( 4.37 sec) h2o-gapw-4.inp 427.748 OK ( 2.95 sec) o2-gapw-uks-1.inp 754.575 OK ( 11.84 sec) o2-gapw-uks-3.inp 1068.26 OK ( 11.35 sec) o2-gapw-uks-4.inp 766.651 OK ( 9.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-5 (351 of 556) done in 44.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 2.48 sec) c8_broy.inp -43.77621009 OK ( 2.64 sec) c8_broy_gop.inp -44.0092107 OK ( 4.50 sec) c8_broy_gapw.inp -41.31719444 OK ( 2.97 sec) c8_broy_gapw_gop.inp -41.71961246 OK ( 4.61 sec) Ne_nlcc_md.inp -70.15254024 OK ( 6.09 sec) c8_broy_elpa.inp -43.77621009 OK ( 2.99 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 3.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-6-4 (352 of 556) done in 30.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.75 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.72 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.81 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 1.13 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.80 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.81 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.67 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.74 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.70 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.80 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.75 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.77 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-9 (353 of 556) done in 10.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.98 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.71 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.73 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.76 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.55 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.57 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.76 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.72 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.79 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.74 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.74 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.59 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-11 (354 of 556) done in 9.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-adiis K2.inp -56.51488945 OK ( 7.66 sec) bn.inp -51.50489276 OK ( 4.23 sec) MnO2.inp -135.8701281 OK ( 5.54 sec) MnO2-level_shift.inp -135.8701281 OK ( 5.05 sec) MnO2-kp.inp -136.0061927 OK ( 3.07 sec) MnO2-level_shift-kp.inp -136.0061927 OK ( 4.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-adiis (355 of 556) done in 29.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-elpa H2O-6.inp -17.14603642 OK ( 2.34 sec) H2O-6-1stage.inp -17.14603642 OK ( 1.66 sec) cplx_kp.inp -41.89708036 OK ( 2.01 sec) cplx_kp_1stage.inp -41.89708036 OK ( 2.37 sec) cplx_kp_block2.inp -41.89708036 OK ( 1.83 sec) tailblock_hang.inp - OK ( 8.25 sec) H13-tailblock.inp -4.603864759 OK ( 1.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-elpa (356 of 556) done in 20.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 4.78 sec) h2_gpw_nostore.inp:M092 4.08481738 OK h2_gpw_ht.inp:E_total -1.12622646 OK ( 3.43 sec) h2_gpw_ht.inp:M092 4.08599253 OK h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 3.12 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 2.90 sec) h2_gpw_nostore_group.inp:M092 4.08481738 OK h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 2.06 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 2.08 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK h2_gpw_ht_roks.inp:E_total -0.5476191056 OK ( 3.33 sec) h2_gpw_ht_roks.inp:M092 4.386293 OK h2_gpw_ht_roks.inp:FCIDUMP_MS2 1 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-2 (357 of 556) done in 21.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-iao ch2o.inp - OK ( 2.49 sec) gapw.inp - OK ( 2.36 sec) waterammonia.inp - OK ( 137.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-iao (358 of 556) done in 142.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-fci h4_as_fci.inp:M011 -2.097089159 OK ( 13.19 sec) h4_as_fci.inp:M092 16.26146331 OK h2_as_fci_uks.inp -1.15790296 OK ( 5.58 sec) h2_as_fci_roks.inp -0.5476191056 OK ( 4.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-fci (359 of 556) done in 23.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tdwf ala2-tdwf.inp 754.0073855 OK ( 10.98 sec) co2_4-tdpm.inp 18.42 OK ( 6.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tdwf (360 of 556) done in 17.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 1.44 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 1.70 sec) water_colv_excl_mm.inp -12.80717763 OK ( 1.52 sec) water_colv_excl_qm.inp -12.80780864 OK ( 1.29 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 1.00 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.29 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 1.01 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 1.33 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 6.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/SE/regtest_2 (361 of 556) done in 16.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 2.85 sec) water-cdft-1.inp 7.980507208 OK ( 1.17 sec) water-cdft-2.inp 7.980507208 OK ( 1.09 sec) water-cdft-3.inp 7.980507208 OK ( 1.17 sec) water-cdft-4.inp 7.980507208 OK ( 1.19 sec) water-cdft-5.inp 7.980507208 OK ( 1.20 sec) water-cdft-6.inp 7.980507208 OK ( 1.20 sec) water-cdft-9.inp 9.993315253 OK ( 4.52 sec) water-cdft-7.inp 7.895327943 OK ( 1.08 sec) water-cdft-8.inp 7.980463707 OK ( 1.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-1 (362 of 556) done in 16.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650928 OK ( 0.74 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 0.81 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 0.87 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 0.84 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 0.55 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 0.59 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 0.60 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.52 sec) H2O-32-dftb-ls-5.inp -65.15650904 OK ( 0.59 sec) H2O-32-dftb-ls-6.inp -65.15650928 OK ( 0.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dm-ls-scf-2 (363 of 556) done in 6.70 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 2.59 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 5.78 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 3.89 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 4.78 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 5.34 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 7.02 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-4-3 (364 of 556) done in 29.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 2.41 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 3.68 sec) NO2-rhotot-cube.inp -1.000000235 OK ( 10.73 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 2.02 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 2.46 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-all-electron (365 of 556) done in 21.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-6 H2O-rtp-admm-addedmos.inp -17.26735382 OK ( 13.68 sec) H2O-rtp-addedmos.inp -17.27149639 OK ( 8.78 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-6 (366 of 556) done in 22.46 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 5.52 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 5.57 sec) h2o_HSE06.inp 0.4454327546 OK ( 4.50 sec) h2o_HSE06_admm.inp 0.4420236358 OK ( 5.87 sec) h2o_pbe0TC.inp 0.4301922585 OK ( 5.74 sec) h2o_pbe0TC_admm.inp 0.3903946649 OK ( 4.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-debug-3 (367 of 556) done in 31.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 1.51 sec) wfn_ex2.inp -636.1263536 OK ( 1.10 sec) wfn_ex3.inp -636.1263536 OK ( 1.21 sec) wfn_ex4.inp -636.1263536 OK ( 1.31 sec) H2O-4.inp -636.0429871 OK ( 1.99 sec) LiH.inp 102436.8588 OK ( 0.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-3-3 (368 of 556) done in 8.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 3.16 sec) HeH-cdft-newton-fd1backward.inp -2.800992123 OK ( 2.62 sec) HeH-cdft-newton-fd2.inp -2.713199275 OK ( 3.51 sec) HeH-cdft-newton-fd1central.inp -2.763576396 OK ( 2.86 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448526293 OK ( 6.34 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 2.22 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 8.80 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-4-2 (369 of 556) done in 29.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 3.93 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 3.02 sec) vib-mixed.inp:Vib_freq 2160.693948 OK ( 3.24 sec) vib-mixed.inp:Vib_frc_const 0.1841268851 OK dip-mixed.inp -17.24850633 OK ( 0.95 sec) vib-int-mixed.inp:Vib_freq 2284.489403 OK ( 13.61 sec) vib-int-mixed.inp:Vib_frc_const 0.2069515349 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ot-1-vib (370 of 556) done in 24.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 12.75 sec) h2o_a02.inp -17.13768749 OK ( 12.80 sec) h2o_a03.inp -17.20803957 OK ( 13.71 sec) h2o_a04.inp -17.08536849 OK ( 11.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-admm (371 of 556) done in 51.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418745 OK ( 0.69 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.54 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 3.76 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 3.36 sec) H2-big-nimages.inp -27.80842206 OK ( 1.78 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 1.36 sec) H2O_grad_gpw.inp -16.99004937 OK ( 14.86 sec) H2O-6.inp -17.14603642 OK ( 1.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rma (372 of 556) done in 27.43 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-5 c_gamma_ls.inp -13.37701309 OK ( 0.58 sec) c_kp1_kpsym_debug_stress.inp:E_total -13.76936385 OK ( 3.34 sec) c_kp1_kpsym_debug_stress.inp:N_special_kpoints 4 OK c_kp1_kpsym_debug_stress.inp:M042 5.79975e-07 OK zns_kp2_kpsym.inp:E_total -27.54559978 OK ( 0.85 sec) zns_kp2_kpsym.inp:N_special_kpoints 4 OK zns_kp2_stress.inp:E_total -27.54559978 OK ( 13.47 sec) zns_kp2_stress.inp:N_special_kpoints 4 OK zns_kp2_stress.inp:M042 2.21396e-07 OK dftb_h2o_x_direct_kp_debug.inp:DEBUG_stress_sum 7.23e-10 OK ( 4.43 sec) dftb_h2o_x_direct_kp_debug.inp:DEBUG_periodic_stress_sum 4.5e-11 OK dftb_h2o_x_direct_kp_debug.inp:DEBUG_force_sum - OK dftb_h2o_x_direct_kp_debug.inp:N_special_kpoints 1 OK dftb_h2o_yz_direct_kp_debug.inp:DEBUG_stress_sum 7.29e-10 OK ( 0.68 sec) dftb_h2o_yz_direct_kp_debug.inp:DEBUG_periodic_stress_sum 1.57e-10 OK dftb_h2o_yz_direct_kp_debug.inp:DEBUG_force_sum - OK dftb_h2o_yz_direct_kp_debug.inp:N_special_kpoints 2 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-1-5 (373 of 556) done in 23.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-api 1H2_GAUXC_MODEL_PBE_REFERENCE.inp -1.163125608 OK ( 2.45 sec) 1H2_GAUXC_PBE.inp -1.163121772 OK ( 1.80 sec) 1H2_GAUXC_MODEL_PBE.inp -1.163121772 OK ( 1.89 sec) NH3_GAUXC_MODEL_PBE_REFERENCE.inp -11.72243281 OK ( 3.60 sec) NH3_GAUXC_MODEL_PBE.inp -11.7225579 OK ( 3.84 sec) OH_GAUXC_MODEL_PBE_UKS.inp -16.54158358 OK ( 4.33 sec) CH4_DIMER_GAUXC_PBE_D3.inp -0.003551237821 OK ( 0.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-api (374 of 556) done in 18.89 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 3.15 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 2.34 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.76 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 3.25 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 2.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-image (375 of 556) done in 13.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-rse-1 h2o_01.inp:TDDFPT_Check_Energy 0.87482652 OK ( 3.21 sec) h2o_01.inp:TDDFPT_Check_Osc_Strength 0.35029742 OK h2o_02.inp:TDDFPT_Check_Energy 26.436552 OK ( 3.48 sec) h2o_02.inp:TDDFPT_Check_Osc_Strength 0.034649099 OK h2o_03.inp:TDDFPT_Check_Energy 0.48948289 OK ( 2.21 sec) h2o_03.inp:TDDFPT_Check_Osc_Strength 0.069340881 OK h2o_04.inp:TDDFPT_Check_Energy 27.181802 OK ( 3.73 sec) h2o_04.inp:TDDFPT_Check_Osc_Strength 0.040832168 OK h2o_05.inp:TDDFPT_Check_Energy 0.6565553 OK ( 7.28 sec) h2o_05.inp:TDDFPT_Check_Osc_Strength 0.24003182 OK h2o_06.inp:TDDFPT_Check_Energy 27.183828 OK ( 7.32 sec) h2o_06.inp:TDDFPT_Check_Osc_Strength 0.039939287 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-rse-1 (376 of 556) done in 27.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 2.75 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 3.10 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 2.77 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 2.90 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 3.36 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 3.68 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 3.41 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-2 (377 of 556) done in 21.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782 OK ( 4.21 sec) Si_bulk8-2.inp -31.29782 OK ( 3.58 sec) Si_bulk8-3.inp -31.29782 OK ( 3.84 sec) Si_bulk8-4.inp -31.29782 OK ( 3.68 sec) Si_bulk8-5.inp -31.29782 OK ( 3.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-dft-filtermat (378 of 556) done in 19.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 234.45 sec) CH3_block_mp2.inp -7.284101371 OK ( 113.35 sec) H2O_block_lr.inp -16.85061087 OK ( 143.66 sec) H2O_block_rpa.inp -17.14569122 OK ( 194.47 sec) H2O_block_mp2_grad.inp -16.99004937 OK ( 46.18 sec) H2O_block_sos_mp2_grad.inp -17.12960093 OK ( 189.19 sec) H2O_block_rpa_grad.inp -17.50431504 OK ( 179.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-block (379 of 556) done in 1101.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805951 OK ( 12.75 sec) H2O_mp2_lr_mme.inp -16.85268787 OK ( 6.47 sec) CH_mp2_lr.inp -7.102752662 OK ( 21.27 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 18.06 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-lr-grad (380 of 556) done in 58.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sccs-4 H2O_sccs_core_fill.inp 4.775e-05 OK ( 15.55 sec) H2O_sccs_core_fill_fg.inp -17.23600438 OK ( 7.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sccs-4 (381 of 556) done in 22.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 2.58 sec) Ar-ref-2.inp -42.09263109 OK ( 2.42 sec) Ar-ref-3.inp -42.1148899 OK ( 5.35 sec) Ar-ref-4.inp -42.28547137 OK ( 6.40 sec) Ar-ref-5.inp -42.1148899 OK ( 3.12 sec) Ar-ref-6.inp -42.28547137 OK ( 3.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sparsity (382 of 556) done in 23.34 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-meta O2-r2scan-cancel.inp -145.3697165 OK ( 7.28 sec) O2-r2scan.inp -145.3597616 OK ( 5.76 sec) O2-tpss.inp -145.3141385 OK ( 5.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-meta (383 of 556) done in 18.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 3.47 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 3.09 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 35.54 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 5.60 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-gapw (384 of 556) done in 47.69 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 4.14 sec) HeH-cdft-secant.inp -2.433801614 OK ( 4.02 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 5.52 sec) HeH-cdft-broyden-bt2.inp -2.432474043 OK ( 5.67 sec) HeH-cdft-broyden-bt2-two.inp -2.931797774 OK ( 6.27 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707903 OK ( 4.65 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-4-1 (385 of 556) done in 30.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-stress H2O_stress_an.inp -5255.528149 OK ( 8.41 sec) H2O_stress_numdiag_mme.inp 771.586249 OK ( 10.46 sec) H2_stress_num.inp -31570.87732 OK ( 17.95 sec) H2_stress_num_mme.inp -11000.39785 OK ( 17.34 sec) CH3_stress_an.inp 166390.2153 OK ( 18.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-stress (386 of 556) done in 73.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 12.42 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 6.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ps-implicit-2-3 (387 of 556) done in 19.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 3.91 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 2.27 sec) H2-rtp.inp -0.9022396835 OK ( 2.44 sec) H2-emd.inp -0.9022400194 OK ( 2.71 sec) H2plus-emd-1.inp -0.650541654 OK ( 2.12 sec) H2plus-emd.inp -0.6404551279 OK ( 3.88 sec) H2O-current-nl.inp 0.03605481285 OK ( 19.44 sec) H2O-current-nl-vg.inp 0.01191796373 OK ( 16.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-1 (388 of 556) done in 53.03 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-skala O2-skala-singlet.inp -144.3801633 OK ( 6.84 sec) O2-skala-spinflip.inp -144.3801633 OK ( 5.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-skala (389 of 556) done in 12.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FARMING/regtest-1 farming-1.inp - OK ( 4.79 sec) farming-2.inp - OK ( 4.92 sec) farming-3.inp - OK ( 1.51 sec) farming-4.inp - OK ( 3.99 sec) farming-5.inp - OK ( 2.69 sec) farming-6.inp - OK ( 1.17 sec) farming-7.inp - OK ( 2.75 sec) farming-8.inp - OK ( 2.74 sec) farming-9.inp - OK ( 0.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FARMING/regtest-1 (390 of 556) done in 25.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 7.39 sec) bn.inp -50.59995923 OK ( 6.52 sec) BNH2-sheet.inp -13.64184838 OK ( 5.40 sec) FH-chain.strong.inp -98.6388508 OK ( 3.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-strong (391 of 556) done in 23.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 154.80 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 3.10 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.10019376 OK ( 3.84 sec) RI_MP2_CH3.inp -7.284101371 OK ( 56.00 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 58.82 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 73.39 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 54.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-mp2 (392 of 556) done in 404.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cohsex 01_static_COHSEX_PBE_H2O.inp:E_static_COHSEX_HOMO -7.554 OK ( 4.90 sec) 01_static_COHSEX_PBE_H2O.inp:E_static_COHSEX_LUMO 17.913 OK 01_static_COHSEX_PBE_H2O.inp:E_static_COHSEX_gap 25.468 OK 02_static_COHSEX_PBE_H2O_periodic.inp:E_static_COHSEX_HOMO -7.454 OK ( 3.38 sec) 02_static_COHSEX_PBE_H2O_periodic.inp:E_static_COHSEX_LUMO 5.722 OK 02_static_COHSEX_PBE_H2O_periodic.inp:E_static_COHSEX_gap 13.176 OK 03_static_COHSEX_PBE_H2O_periodic_XYZ.inp:E_static_COHSEX_HOMO -7.459 OK ( 3.10 sec) 03_static_COHSEX_PBE_H2O_periodic_XYZ.inp:E_static_COHSEX_LUMO 6.699 OK 03_static_COHSEX_PBE_H2O_periodic_XYZ.inp:E_static_COHSEX_gap 14.158 OK 04_static_COHSEX_PBE_hBN_2D.inp:E_static_COHSEX_HOMO -7.478 OK ( 8.41 sec) 04_static_COHSEX_PBE_hBN_2D.inp:E_static_COHSEX_LUMO 4.295 OK 04_static_COHSEX_PBE_hBN_2D.inp:E_static_COHSEX_gap 11.773 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cohsex (393 of 556) done in 19.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466238 OK ( 2.89 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 2.72 sec) H2O-ADMMS-HYB.inp -17.02944185 OK ( 2.77 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 3.76 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 2.79 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 3.39 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-qps (394 of 556) done in 18.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-4 Si_gfn2_kp_stress.inp:DEBUG_stress_sum 5.8549e-08 OK ( 5.45 sec) Si_gfn2_kp_stress.inp:N_special_kpoints 2 OK Si_gfn2_kp_333_stress.inp:DEBUG_stress_sum 1.60895e-06 OK ( 4.96 sec) Si_gfn2_kp_333_stress.inp:N_special_kpoints 6 OK O2_gfn2_uks_kp_debug.inp:DEBUG_stress_sum 1.0978e-08 OK ( 2.65 sec) O2_gfn2_uks_kp_debug.inp:DEBUG_force_sum 1e-08 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-gfn2-4 (395 of 556) done in 13.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-8 G87.inp -1.45433971 OK ( 2.83 sec) G87_2.inp -1.45433971 OK ( 3.40 sec) G96.inp -1.369749662 OK ( 3.69 sec) G96_ei_scale.inp -1.457680673 OK ( 2.85 sec) water.inp -2.176717912e-05 OK ( 1.61 sec) water_vel.inp 0.0003269551419 OK ( 1.93 sec) water_2.inp 0.002109871169 OK ( 2.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-8 (396 of 556) done in 18.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -93262.89492 OK ( 8.08 sec) CH_mp2_lr.inp -57812.0641 OK ( 14.50 sec) H2O_mp2_lr_Coulomb_metric.inp -93254.24815 OK ( 10.53 sec) H2O_mp2_mix_cl.inp -82707.20336 OK ( 12.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-lr-stress (397 of 556) done in 46.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp:M023 2111.21371 OK ( 4.13 sec) si8_lsd_broy_wc_rst.inp:S2_estimate 0.500101 OK si8_lsd_broy_wc_list.inp:M023 992.1693046 OK ( 3.40 sec) si8_lsd_broy_wc_list.inp:S2_estimate 0.500101 OK si8_lsd_broy_wc_list_rst.inp:M023 991.9475825 OK ( 3.63 sec) si8_lsd_broy_wc_list_rst.inp:S2_estimate 0.500101 OK si8_lsd_broy_fm0.2.inp:M048 -0.04953 OK ( 3.47 sec) si8_lsd_broy_fm0.2.inp:S2_estimate 0.515306 OK c8_kerker.inp -44.11857063 OK ( 2.02 sec) c8_pmix.inp -43.56688834 OK ( 1.67 sec) c8_pmix_gapw.inp -41.11266625 OK ( 1.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gpw-6-3 (398 of 556) done in 20.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 3.55 sec) langevin_regions-2.inp -34.29678092 OK ( 2.42 sec) langevin_regions-3.inp -34.28350497 OK ( 2.69 sec) langevin_regions-4.inp -34.2872733 OK ( 2.55 sec) langevin_regions-5.inp -34.36743843 OK ( 2.96 sec) langevin_regions-6.inp -34.36335813 OK ( 2.81 sec) langevin_regions-7.inp -34.3740412 OK ( 2.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-md-lgvregion (399 of 556) done in 19.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-stress ch3-admm.inp -71691.54072 OK ( 13.27 sec) ch3.inp 283902.7653 OK ( 4.31 sec) ch4-admm.inp -71076.51737 OK ( 6.87 sec) h2o.inp 126297.5064 OK ( 2.94 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-stress (400 of 556) done in 27.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-upf HBr_GPW.inp:M011 -16.11925981 OK ( 5.16 sec) HBr_GPW.inp:Atomic_force_1_z -0.0206469421 OK HBr_GPW.inp:Atomic_force_2_y 0.00643540086 OK HBr_GAPW_XC.inp:M011 -16.12753849 OK ( 7.23 sec) HBr_GAPW_XC.inp:Atomic_force_1_z -0.0193301809 OK HBr_GAPW_XC.inp:Atomic_force_2_y 0.0062152316 OK HBr_GAPW.inp:M011 -16.12831098 OK ( 5.83 sec) HBr_GAPW.inp:Atomic_force_1_z -0.0124653551 OK HBr_GAPW.inp:Atomic_force_2_y 0.00415927816 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-upf (401 of 556) done in 18.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-ext H2S-e1.inp -11.30826757 OK ( 3.69 sec) H2S-e2.inp -11.30826729 OK ( 3.37 sec) H2S-e3.inp -11.30821432 OK ( 3.40 sec) H2S-e4.inp -11.30818141 OK ( 3.57 sec) H2O-e1.inp -17.16408607 OK ( 1.32 sec) H2O-e2.inp -17.16377525 OK ( 0.97 sec) H2O-e3.inp -17.16475812 OK ( 0.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-ext (402 of 556) done in 17.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 2.46 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 2.04 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.88 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.58 sec) acn-qmmm-re.inp -14.78831975 OK ( 1.75 sec) acn-conn-1.inp -291.8827795 OK ( 2.36 sec) wat_nacl.inp -16.69150388 OK ( 2.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-4 (403 of 556) done in 14.26 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.86 sec) COBe_ipea1.inp -7.710820337 OK ( 0.69 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.40 sec) CH2O_ipea1_force.inp 1e-08 OK ( 1.41 sec) COBe_ipea1_force.inp 2e-08 OK ( 1.30 sec) O2_ipea1_uks_force.inp 1e-08 OK ( 0.76 sec) Si_ipea1_kp_kpsym.inp:E_total -15.18478727 OK ( 0.86 sec) Si_ipea1_kp_kpsym.inp:N_special_kpoints 4 OK Ar_fcc_ipea1_kp_debug.inp:DEBUG_stress_sum 5.892e-09 OK ( 1.45 sec) Ar_fcc_ipea1_kp_debug.inp:DEBUG_force_sum - OK Ar_fcc_ipea1_kp_debug.inp:N_special_kpoints 4 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-tblite-ipea1 (404 of 556) done in 7.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks O2-pade.inp -144.2487583 OK ( 2.72 sec) O2-pbe.inp -145.1433065 OK ( 2.59 sec) O2-pbe-spinflip.inp -145.1433065 OK ( 3.20 sec) O2-pbe-cancel.inp -145.1607949 OK ( 3.82 sec) O2-pbe-restart-write.inp -141.1549313 OK ( 1.63 sec) O2-pbe-restart-read.inp -141.1549377 OK ( 1.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks (405 of 556) done in 15.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 57.50 sec) H2O-ri-rpa-lr-mme.inp -16.85102781 OK ( 10.64 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 63.87 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 48.83 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 14.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-lr (406 of 556) done in 195.24 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 94.93 sec) CH_grad_admm_none.inp -5.846828413 OK ( 107.32 sec) H2O_grad_admm.inp -16.8797727 OK ( 106.30 sec) CH_grad_admm.inp -5.847427828 OK ( 87.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-admm-grad (407 of 556) done in 395.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15993319 OK ( 24.30 sec) CH_tpss_mp2.inp -7.570761075 OK ( 157.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad-numer-meta (408 of 556) done in 182.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-elpa-qr si128-elpa.inp 0.2748485038 OK ( 12.13 sec) si128-elpa-qr.inp 0.2748485038 OK ( 10.66 sec) si128-elpa-qr-unsafe.inp 0.2748485038 OK ( 12.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-elpa-qr (409 of 556) done in 35.40 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-loc_powf run.inp 94.87436555 OK ( 22.53 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-loc_powf (410 of 556) done in 22.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 2.20 sec) 2gly_IT-NEB-CV.inp -1.787454059 OK ( 2.55 sec) 2gly_IT-NEB-CV-res.inp -1.798248392 OK ( 1.35 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 6.11 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8446466 OK ( 3.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NEB/regtest-4 (411 of 556) done in 15.76 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418745 OK ( 0.91 sec) H2O-32-dftb-ls-2.inp -32.57418745 OK ( 0.68 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 5.55 sec) H2-big-nimages.inp -27.80842206 OK ( 2.20 sec) H2O_grad_gpw.inp -16.99004937 OK ( 15.01 sec) H2O-6.inp -17.14603642 OK ( 1.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rma-3D (412 of 556) done in 26.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pao-5 2H2O_equivar_ML.inp -34.47074013 OK ( 6.16 sec) 2H2O_equivar_ML_checkforces.inp - OK ( 12.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pao-5 (413 of 556) done in 18.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/libvori test_01.inp - OK ( 9.22 sec) test_02.inp - OK ( 12.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/libvori (414 of 556) done in 21.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 4.64 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 2.07 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 3.01 sec) HeH-mixed-cdft-1.inp 192.0474436 OK ( 2.18 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 2.28 sec) HeH-mixed-cdft-3.inp -2.950072106 OK ( 2.12 sec) HeH-mixed-cdft-8.inp 192.0474436 OK ( 0.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-hirshfeld-2 (415 of 556) done in 17.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -87938.18484 OK ( 67.73 sec) CH_stress_admm_none.inp -36094.37417 OK ( 58.55 sec) H2O_stress_admm.inp -93574.5146 OK ( 73.66 sec) CH_stress_admm.inp -35245.26116 OK ( 62.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-admm-stress (416 of 556) done in 262.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/libbqb test_01.inp - OK ( 19.59 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/libbqb (417 of 556) done in 19.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 2.44 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 1.67 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 2.06 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 1.94 sec) h2o_pbe_t1.inp -16.96729858 OK ( 2.27 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 1.82 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 1.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mom-1 (418 of 556) done in 14.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-libint-backend H2O_mp2_coulomb2_libint.inp -17.04993745 OK ( 2.81 sec) CH3_mp2_coulomb3_libint.inp -7.292329551 OK ( 3.34 sec) CH3_svd_mp2_coulomb2_libint.inp -7.292329551 OK ( 3.44 sec) H2O_rpa_coulomb2_libint.inp -17.16020446 OK ( 18.89 sec) H2_rpa_rse_coulomb3_libint.inp -1.169521792 OK ( 2.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-libint-backend (419 of 556) done in 31.32 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 5.32 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 5.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sccs-3 (420 of 556) done in 11.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19226814 OK ( 95.54 sec) RPA_SIGMA_H2O_minimax.inp -17.19013975 OK ( 97.20 sec) RPA_SIGMA_H_minimax.inp -0.5152164711 OK ( 5.20 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 3.85 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.19013975 OK ( 99.04 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-sigma (421 of 556) done in 300.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 4.08 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 4.14 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 52.90 sec) H2O-ri-mp2-lr-mme.inp -16.85618512 OK ( 13.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-lr (422 of 556) done in 74.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 12.19 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-smeagol-1 (423 of 556) done in 12.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 114.42 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 106.98 sec) RI_laplace_MP2_CH3.inp -7.093738 OK ( 131.72 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 72.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sos-mp2-grad (424 of 556) done in 425.22 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 11.82 sec) NO2-EPR-2.inp -0.00132302 OK ( 6.32 sec) NO2-EPR-3.inp -0.001235 OK ( 5.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-epr-2 (425 of 556) done in 24.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 4.91 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 4.89 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sccs-1 (426 of 556) done in 9.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-gapw-gth H2_GAUXC_MODEL_NONE_GAPW_REPRESENTATION.inp -0.949254182 OK ( 1.70 sec) H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:E_total -0.9683814507 OK ( 3.20 sec) H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:M033 -0.000155695634 OK H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:M072 0.000369089979 OK H2_GAUXC_SKALA_GAPW_GTH_COMPOSITE.inp:SKALA_GAPW_composite_electrons 1.999913838 OK H2_GAUXC_SKALA_GAPW_GTH_SPLIT.inp -1.060227562 OK ( 4.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-gapw-gth (427 of 556) done in 9.09 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 2.69 sec) He+-noconstraint.inp -2.050079345 OK ( 1.28 sec) H-noconstraint.inp -0.4573446578 OK ( 1.25 sec) HeH-cdft-1.inp 1.135281643 OK ( 1.22 sec) HeH-cdft-2.inp 1.681172869 OK ( 1.32 sec) HeH-cdft-3.inp 1.197176183 OK ( 1.10 sec) HeH-cdft-4.inp 1.567706386 OK ( 1.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-hirshfeld (428 of 556) done in 10.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 6.83 sec) Si-nlmos.inp 118.5296582 OK ( 5.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nlmo (429 of 556) done in 12.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 2.89 sec) NO2-ROKS.inp -203.7783357 OK ( 5.47 sec) C-levelshift.inp -37.44694658 OK ( 2.96 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 3.73 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 1.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-2 (430 of 556) done in 16.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gapw-ae-kp H2_NATIVE_SKALA_GAPW_AE_KP_INV_STRESS.inp -0.9659162967 OK ( 3.04 sec) H2_NATIVE_SKALA_GAPW_AE_KP_SPGLIB_STRESS.inp -0.9659162967 OK ( 2.23 sec) H2_NATIVE_SKALA_GAPW_AE_KP_SYM_STRESS.inp -0.9659162967 OK ( 2.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-skala-native-gapw-ae-kp (431 of 556) done in 7.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 3.59 sec) TMC_ana_density.inp 0.1396592915 OK ( 3.54 sec) TMC_ana_G_R.inp 0.005121194358 OK ( 3.54 sec) TMC_ana_dip_cl.inp - OK ( 3.60 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 3.59 sec) TMC_ana_all.inp 0.7681257138 OK ( 3.86 sec) TMC_ana_extend_trajectory.inp - OK ( 3.65 sec) TMC_ana_restart.inp 0.7576606992 OK ( 3.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/TMC/regtest_ana_post_proc (432 of 556) done in 28.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622648 OK ( 48.82 sec) opt_basis_O_auto_gen.inp -0.09700205225 OK ( 48.02 sec) opt_basis_O_num_func.inp -0.09706590618 OK ( 46.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-mp2-opt (433 of 556) done in 143.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597205 OK ( 72.04 sec) RI_RPA_RSE_H2_minus_chol_off.inp -0.7048411267 OK ( 90.60 sec) Cubic_RPA_RSE_H2.inp -1.169521792 OK ( 3.72 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-rpa-rse (434 of 556) done in 166.36 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.55 sec) ch2o_t02.inp - OK ( 0.69 sec) ch2o_t03.inp - OK ( 4.17 sec) ch2o_t04.inp - OK ( 3.29 sec) ch2o_t05.inp - OK ( 2.16 sec) ch2o_t06.inp - OK ( 2.41 sec) ch2o_t07.inp - OK ( 7.13 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-gfn0-d (435 of 556) done in 20.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 2.57 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 2.90 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 2.89 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 2.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-water (436 of 556) done in 10.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-trexio diamond_kp_rks.inp - OK ( 4.42 sec) diamond_kp_sym_full.inp - OK ( 3.86 sec) h2o_pbc_uks_cart.inp - OK ( 2.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-trexio (437 of 556) done in 10.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-bse H2O.inp 2.146251 OK ( 83.62 sec) H2O_W_only.inp 0.95297673 OK ( 56.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-bse (438 of 556) done in 140.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 4.57 sec) ch4-gapw-issc-2.inp 1.124131342 OK ( 2.66 sec) no-gapw-issc-1.inp 241.1487807 OK ( 5.26 sec) nh3-issc-op-1.inp 18.40828424 OK ( 1.73 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 2.19 sec) he-polar-1.inp 13.6258 OK ( 2.00 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spin-spin-1 (439 of 556) done in 18.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 2.17 sec) H2O-sl.inp -16.68704759 OK ( 1.77 sec) H2O-lsd-c.inp -16.68704759 OK ( 1.64 sec) H2O-lsd-sl.inp -16.68704759 OK ( 1.92 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 1.84 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 1.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hfx-2 (440 of 556) done in 11.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.15993319 OK ( 19.90 sec) CH_tpss_mp2.inp -7.00900386 OK ( 31.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad-meta (441 of 556) done in 51.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 0.98 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 0.84 sec) 2gly_DIIS-SD-NEB.inp -0.9269735245 OK ( 0.73 sec) 2gly_DIIS-SD-2.inp -1.064907762 OK ( 0.87 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 0.76 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 0.79 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NEB/regtest-2 (442 of 556) done in 4.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 9.59 sec) h2o_f02.inp -17.14073254 OK ( 10.47 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 5.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-prop (443 of 556) done in 25.39 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-stda water_xTB.inp 0.12591628 OK ( 5.68 sec) water_xTB_2.inp 0.18681958 OK ( 3.94 sec) ch2o_tblite_oecorr.inp - OK ( 0.36 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/xTB/regtest-stda (444 of 556) done in 9.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-qcschema h2o.inp -17.12434837 OK ( 3.25 sec) be.inp -14.49107601 OK ( 5.00 sec) be-manual.inp:E_total -14.49107601 OK ( 4.25 sec) be-manual.inp:M092 13.3708601 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-qcschema (445 of 556) done in 12.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 11.03 sec) acid_water_meta.inp -79.84585656 OK ( 4.09 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-meta (446 of 556) done in 15.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/dbm dbm_blocks_01.inp 2.097890895e+10 OK ( 0.37 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.28 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.29 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.26 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.26 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.25 sec) dbm_order_N.inp 1910924.895 OK ( 0.67 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/LIBTEST/dbm (447 of 556) done in 2.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-casino h2_gapw_casino.inp -1.145605561 OK ( 2.43 sec) h2_periodic_kpoints_sym_casino.inp -1.146969144 OK ( 2.26 sec) h_uks_casino.inp -0.4748566203 OK ( 2.03 sec) h2_ecp_casino.inp -1.163309061 OK ( 2.69 sec) h2_gth_casino.inp -1.154929983 OK ( 1.80 sec) h2_ghost_casino.inp -1.165582365 OK ( 2.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-casino (448 of 556) done in 13.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nlcc-2 h2o_dcdft-1.inp - OK ( 6.09 sec) h2o_harris-1.inp - OK ( 4.78 sec) tdf-1.inp - OK ( 11.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nlcc-2 (449 of 556) done in 22.79 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 2.60 sec) H2O-ADMM2.inp -16.71855685 OK ( 2.42 sec) H2O-ADMMP-GAPW.inp -16.70113746 OK ( 2.75 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 2.40 sec) H2O-ADMMS-HYB.inp -17.05629631 OK ( 2.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-admm-type (450 of 556) done in 12.44 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 6.98 sec) H2O-02.inp -17.15709736 OK ( 5.55 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-2 (451 of 556) done in 12.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15334737 OK ( 18.52 sec) CH_br89_mp2.inp -6.993886001 OK ( 29.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad-laplace (452 of 556) done in 47.55 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-gapw-ecp HCl_GAPW_SKALA_ECP_ENERGY.inp -15.46458151 OK ( 5.01 sec) HCl_GAUXC_PBE_GAPW_ECP_FORCE_DEBUG.inp - OK ( 8.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-gapw-ecp (453 of 556) done in 13.78 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 8.00 sec) input_shell.inp -179.0211518 OK ( 7.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-shell-pol (454 of 556) done in 15.52 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-api-debug H2_GAUXC_MODEL_PBE_FORCE_DEBUG.inp - OK ( 3.45 sec) NH3_GAUXC_MODEL_PBE_FORCE_DEBUG.inp - OK ( 7.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-api-debug (455 of 556) done in 10.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 28.88 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 28.86 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 4.24 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 28.39 sec) RPA_AXK_CH3.inp -7.1775536 OK ( 35.17 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-rpa-exchange (456 of 556) done in 125.53 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 43.68 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 42.22 sec) H2O-vg.inp -17.17816523 OK ( 38.11 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 33.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtp-4 (457 of 556) done in 157.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 3.75 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 7.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-corr_dipm (458 of 556) done in 11.01 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 2.20 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 1.34 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 1.39 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 1.40 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 1.39 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 1.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pao-3 (459 of 556) done in 9.02 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-negf-xtb-1 H28_k.inp -13.31730669 OK ( 156.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-negf-xtb-1 (460 of 556) done in 156.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 2.66 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 2.50 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 2.44 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FE/regtest-1 (461 of 556) done in 7.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 121465.6551 OK ( 70.46 sec) CH_grad_admm_numerical.inp -125940.8797 OK ( 56.68 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-admm-stress-numer (462 of 556) done in 127.14 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 14.01 sec) CH_pbe_mp2.inp -7.494305861 OK ( 25.18 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad (463 of 556) done in 39.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-gapw-base H2_GAPW_SKALA_ENERGY.inp:E_total -0.9747935279 OK ( 4.77 sec) H2_GAPW_SKALA_ENERGY.inp:M033 -0.000155695634 OK H2_GAPW_SKALA_GTH_ENERGY.inp -0.9707327536 OK ( 4.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-gapw-base (464 of 556) done in 9.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 2.62 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 1.88 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.95 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 1.97 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-1 (465 of 556) done in 8.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-skala H2_SKALA_ENERGY.inp:E_total -0.9795542896 OK ( 3.91 sec) H2_SKALA_ENERGY.inp:M033 -0.0001882192396 OK H2_SKALA_ENERGY_CHUNKED.inp -0.9793660704 OK ( 3.22 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-skala (466 of 556) done in 7.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 94.61 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 103.64 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 92.92 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-laplace-mp2 (467 of 556) done in 291.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 4.59 sec) triclinic.inp 0.00280687395 OK ( 0.99 sec) stress_tensor.inp:M011 6.76148038 OK ( 1.05 sec) stress_tensor.inp:M031 620057.4644 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-ace (468 of 556) done in 6.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 3.00 sec) HeH-cdft-state-1.inp 0.04840644454 OK ( 2.98 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 3.33 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 2.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-3-1 (469 of 556) done in 11.58 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 1.83 sec) CH3OH_periodic.inp 2.456029 OK ( 1.12 sec) graphite.inp -1.073313 OK ( 1.66 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.73 sec) graphite_REPEAT.inp 0.006058 OK ( 1.61 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-properties/resp (470 of 556) done in 7.94 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 85.23 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 57.57 sec) H2O-B2P3LYP.inp -17.03098231 OK ( 38.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rs-dhft (471 of 556) done in 181.12 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spectral-localizer-3d neon-gapw.inp:LOCALIZER_Z2 - OK ( 2.87 sec) neon-gapw.inp:LOCALIZER_GAP 0.2874708096 OK torus-gpw.inp:LOCALIZER_Z2 - OK ( 2.96 sec) torus-gpw.inp:LOCALIZER_GAP 0.3770600443 OK torus-flattened.inp:LOCALIZER_Z2 - OK ( 4.92 sec) torus-flattened.inp:LOCALIZER_GAP 0.3132238343 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spectral-localizer-3d (472 of 556) done in 10.75 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-ace-gs h2o-admm-ace-gpw.inp:E_total -16.99625144 OK ( 2.61 sec) h2o-admm-ace-gpw.inp:M072 0.00423932453 OK h2o-admm-ace-gpw-broyden.inp:E_total -17.07694391 OK ( 2.11 sec) h2o-admm-ace-gpw-broyden.inp:M072 0.00423202737 OK h2o-admm-ace-gpw-kerker.inp:E_total -17.08093257 OK ( 2.18 sec) h2o-admm-ace-gpw-kerker.inp:M072 0.00421907792 OK h2o-exact-ace-gpaw.inp:E_total -76.29952974 OK ( 3.01 sec) h2o-exact-ace-gpaw.inp:M072 0.000144497194 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hybrid-ace-gs (473 of 556) done in 9.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda CH2O_none.inp 0.0024539754 OK ( 69.02 sec) CH2O_s1.inp 0.00464871385 OK ( 6.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda (474 of 556) done in 75.77 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda-force-4 h2o_v01.inp:Vib_freq 402.0014086 OK ( 27.66 sec) h2o_v01.inp:Vib_frc_const 0.006556201089 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-stda-force-4 (475 of 556) done in 27.66 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 5.77 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 4.45 sec) no-gapw-nics.inp 16507 OK ( 3.75 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-3 (476 of 556) done in 13.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 106.77 sec) H2O_ADMM_MP2.inp -17.09815195 OK ( 83.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-4 (477 of 556) done in 190.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spgr copper.inp 225 OK ( 1.25 sec) quartz.inp 154 OK ( 1.51 sec) silicon-canonical-cell-opt.inp 227 OK ( 1.01 sec) silicon-oriented-cell-opt.inp:M093 227 OK ( 0.97 sec) silicon-oriented-cell-opt.inp:Cell_vector_a_y 3.868 OK silicon-oriented-cell-opt.inp:Cell_angle_alpha 60 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-spgr (478 of 556) done in 4.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 4.20 sec) Li.inp -7.442887464 OK ( 5.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-1 (479 of 556) done in 9.91 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-3 h2_gpw_nostore_group2.inp:E_total -1.12622646 OK ( 4.18 sec) h2_gpw_nostore_group2.inp:M092 4.08481738 OK h2_gpw_ht_group2.inp:E_total -1.12622646 OK ( 3.18 sec) h2_gpw_ht_group2.inp:M092 4.08599253 OK h2_gpw_ht_nostore_group2.inp:E_total -1.12622646 OK ( 3.80 sec) h2_gpw_ht_nostore_group2.inp:M092 4.08599253 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as-3 (480 of 556) done in 11.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 15.50 sec) CH_pbe_mp2.inp -7.566477297 OK ( 145.56 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-grad-numer (481 of 556) done in 161.06 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.47 sec) H-0.inp -0.3192583848 OK ( 0.34 sec) H2-0.inp -0.9932808812 OK ( 0.55 sec) H2.inp -0.03730516777 OK ( 0.25 sec) H2O-MNDO.inp -12.91304835 OK ( 0.96 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SE/regtest-3-1 (482 of 556) done in 2.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NEB/regtest-1 2gly_B-NEB.inp -0.2572256877 OK ( 0.99 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 0.98 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 1.00 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NEB/regtest-1 (483 of 556) done in 3.80 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-libxc argon-rvv10-gapw-accurate.inp:E_total -84.67568028 OK ( 7.72 sec) argon-rvv10-gapw-accurate.inp:M031 19224.42345 OK argon-vdW-DF-optB88-gapw-accurate.inp:E_total -84.82360407 OK ( 5.90 sec) argon-vdW-DF-optB88-gapw-accurate.inp:M031 18130.03714 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-acc-1-libxc (484 of 556) done in 13.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868116671 OK ( 104.32 sec) H2O_grad_admm_default.inp -17.0047723 OK ( 123.49 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-admm-grad-numer (485 of 556) done in 227.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cneo H-cneo.inp -0.4620182343 OK ( 1.90 sec) H2O-cneo-all.inp -75.79965996 OK ( 1.51 sec) H2O-cneo-gth.inp -17.07942645 OK ( 1.17 sec) Mu2S-cneo.inp -11.07849418 OK ( 2.03 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cneo (486 of 556) done in 6.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-scalapack-generalized real_kp.inp -46.84353976 OK ( 4.73 sec) complex_kp.inp -41.89708036 OK ( 1.24 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-scalapack-generalized (487 of 556) done in 5.96 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 13.48 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-almo-eda (488 of 556) done in 13.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 3.52 sec) CH3.inp -7.292329551 OK ( 4.63 sec) CH3_svd.inp -7.292329551 OK ( 4.26 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-ri-laplace-mp2-cubic (489 of 556) done in 12.41 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 11.99 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 23.33 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-3 (490 of 556) done in 35.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 5.14 sec) CH3_GPW.inp -7.299545357 OK ( 155.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mp2-3 (491 of 556) done in 160.49 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 253251.9341 OK ( 15.01 sec) CH3_br89_mp2_numer.inp -21961.59976 OK ( 18.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-numer-laplace (492 of 556) done in 33.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-nequip water-bulk.inp:M011 -550.6350616 OK ( 7.23 sec) water-bulk.inp:M031 34101.53575 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-nequip (493 of 556) done in 7.23 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-floquet Floquet_KP.inp:Quasienergy 0.12012819 OK ( 7.20 sec) Floquet_KP.inp:Floquet_BS 0.12012819 OK Floquet_KP.inp:Floquet_DOS 29.74 OK Floquet_KP.inp:Floquet_OCC 0.284 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-floquet (494 of 556) done in 7.20 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as h2o.inp -17.12434837 OK ( 3.52 sec) be.inp -14.49107601 OK ( 6.29 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-as (495 of 556) done in 9.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sasccs H2_sasccs.inp -1.114289815 OK ( 9.87 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sasccs (496 of 556) done in 9.87 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.73 sec) tb_d3.inp -5.762887726 OK ( 0.53 sec) tb_d3bj.inp -5.76508212 OK ( 0.54 sec) tb_d2.inp -5.851630529 OK ( 0.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-vdw (497 of 556) done in 2.38 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.62 sec) ch2o_t02.inp 0.7122767748 OK ( 0.52 sec) ch2o_t03.inp 0.7555342178 OK ( 1.70 sec) ch2o_t04.inp 0.7187561347 OK ( 1.45 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-debug (498 of 556) done in 4.29 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/optimize_input/regtest-1 argon-ref.inp - OK ( 0.30 sec) driver.inp 107.2347064 OK ( 2.75 sec) driver-restart.inp 107.6965059 OK ( 4.75 sec) driver-stride.inp 107.2343389 OK ( 2.70 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/optimize_input/regtest-1 (499 of 556) done in 10.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 4.43 sec) O2-uks-chi-gpw-1.inp 102.401 OK ( 12.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-chi-1 (500 of 556) done in 16.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 254573.7549 OK ( 13.60 sec) CH3_tpss_mp2_numer.inp -20316.76237 OK ( 17.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-numer-meta (501 of 556) done in 30.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-field efield.inp - OK ( 1.25 sec) dfield.inp - OK ( 0.86 sec) efield_md.inp 0.003747604587 OK ( 3.83 sec) periodic_efield_phase.inp:M_INIT_ENERGY -0.1133333333 OK ( 0.24 sec) periodic_efield_phase.inp:FIST_periodic_dipole_x 3 OK periodic_efield_phase.inp:FIST_periodic_dipole_derivative_x 0.0002 OK periodic_efield_phase.inp:FIST_atom_1_force_x -0.101111111 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-field (502 of 556) done in 6.18 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-moving-colvar nacl_fixed.inp -0.044804563 OK ( 0.37 sec) nacl_forward.inp -0.044465979 OK ( 0.33 sec) nacl_reverse.inp -0.045147028 OK ( 0.32 sec) nacl_slow_default_tolerance.inp -0.044797753 OK ( 0.31 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-moving-colvar (503 of 556) done in 1.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-negf-1 H28.inp - OK ( 85.21 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-negf-1 (504 of 556) done in 85.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 1.89 sec) test_gal21.inp -2.729695005 OK ( 3.88 sec) test_npt_ia.inp 3.35 OK ( 0.81 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-16 (505 of 556) done in 6.59 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-hybrid O2-pbe0-cancel.inp -145.1428648 OK ( 4.27 sec) O2-pbe0.inp -145.1258773 OK ( 4.40 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-hybrid (506 of 556) done in 8.67 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-gauxc-pbe O2-gauxc-pbe-cancel.inp -144.7773949 OK ( 3.89 sec) O2-gauxc-pbe-singlet.inp -144.760606 OK ( 3.11 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-gauxc-pbe (507 of 556) done in 7.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 254561.1302 OK ( 15.16 sec) CH3_tpss_mp2_an.inp -25858.76675 OK ( 17.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-meta (508 of 556) done in 33.11 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 6.72 sec) he2_bug_disp.inp 144.732 OK ( 1.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-nmr-2 (509 of 556) done in 8.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 252902.3568 OK ( 14.71 sec) CH3_br89_mp2_an.inp -21752.62931 OK ( 18.51 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-laplace (510 of 556) done in 33.21 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-meta-hybrid O2-tpssh.inp -145.2996755 OK ( 6.98 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gapw-lsroks-meta-hybrid (511 of 556) done in 6.98 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-monovalent ethane_stub.inp -7.708820675 OK ( 8.82 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-monovalent (512 of 556) done in 8.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 7.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sccs-2 (513 of 556) done in 7.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-fod h2-rks.inp:FOD_orbital_sum 0.6455502609 OK ( 4.04 sec) h2-rks.inp:FOD_grid_integral 0.6455495381 OK h2-rks.inp:M011 -0.8837854267 OK h2-uks.inp:FOD_orbital_sum 0.6455502609 OK ( 3.96 sec) h2-uks.inp:M011 -0.8837854268 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-fod (514 of 556) done in 8.00 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-gpw-nlcc HF_SKALA_GAPW_PAW_NLCC_FORCE.inp:E_total -26.90321179 OK ( 4.68 sec) HF_SKALA_GAPW_PAW_NLCC_FORCE.inp:SKALA_GAPW_composite_electrons 9.227961778 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gauxc-gpw-nlcc (515 of 556) done in 4.68 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-linearscaling test-shrt.inp - OK ( 1.99 sec) w3-filter.inp -51.14051793 OK ( 2.76 sec) w3-filter-2.inp -78.3055508 OK ( 1.52 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-linearscaling (516 of 556) done in 6.27 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 13.65 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 10.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-2 (517 of 556) done in 24.15 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mom-3 h2o_pbe_gs1.inp 2.260417676 OK ( 2.64 sec) h2o_pbe_gs2.inp 2.260417676 OK ( 2.20 sec) h2o_pbe_mom_s1.inp 0.5500202772 OK ( 2.20 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-mom-3 (518 of 556) done in 7.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-negf-2 H28_k.inp - OK ( 52.50 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-negf-2 (519 of 556) done in 52.50 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-spgr zro.inp 14 OK ( 0.71 sec) zro_print_atoms.inp - OK ( 0.55 sec) cell_opt_keep_volume_spacegroup.inp -16.13107775 OK ( 4.47 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-spgr (520 of 556) done in 5.72 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-allegro water-bulk.inp:M011 -550.6345837 OK ( 4.62 sec) water-bulk.inp:M031 34072.09249 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-allegro (521 of 556) done in 4.62 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 2.37 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 1.91 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FE/regtest-3 (522 of 556) done in 4.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-nonscc-spglib si_kp1_kpsym.inp:E_total -10.06358203 OK ( 0.42 sec) si_kp1_kpsym.inp:N_special_kpoints 4 OK si_kp1_kpsym_atomdisp.inp:E_total -10.06358201 OK ( 0.28 sec) si_kp1_kpsym_atomdisp.inp:N_special_kpoints 12 OK si_kp1_spglib_backend.inp:E_total -10.06358203 OK ( 0.41 sec) si_kp1_spglib_backend.inp:N_special_kpoints 4 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-nonscc-spglib (523 of 556) done in 1.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 1.21 sec) LJ10_minhop_2.inp -0.028422068 OK ( 0.85 sec) LJ10_mincrawl_1.inp -0.028422128 OK ( 1.27 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SWARM/regtest-glbopt-1 (524 of 556) done in 3.33 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-gxac h2_pade_ft.inp 6.9239515 OK ( 41.16 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rtbse-gxac (525 of 556) done in 41.16 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kubo-transport-spglib diamond-spglib.inp:Kubo_sigma_iso 2.88132273 OK ( 22.48 sec) diamond-spglib.inp:Kubo_symmetry_points 3 OK diamond-spglib.inp:Kubo_symmetry_current_error 5.06469e-13 OK diamond-spglib.inp:Kubo_hall_max 6.55922829e-12 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kubo-transport-spglib (526 of 556) done in 22.48 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 2.58 sec) o2.inp -147.6247602 OK ( 3.15 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-hf-3c (527 of 556) done in 5.73 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 3.84 sec) hp-dft_0eV.inp:M126 - OK hp-dft_1eV.inp:M011 -238.1830777 OK ( 2.81 sec) hp-dft_1eV.inp:M126 - OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/HP-DFT (528 of 556) done in 6.64 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 6.37 sec) HeH-cdft-1.inp 0.1552195047 OK ( 2.76 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-cdft-hirshfeld-3 (529 of 556) done in 9.13 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5900.600544 OK ( 9.72 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 26.84 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress-numer (530 of 556) done in 36.57 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-mace mace_test.inp -1532.3633 OK ( 3.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-mace (531 of 556) done in 3.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-fftw H2-big-1.inp -27.80842206 OK ( 2.27 sec) H2O-fft-plan6.inp -17.92293704 OK ( 2.90 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-fftw (532 of 556) done in 5.17 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.83 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.77 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/NEB/regtest-3 (533 of 556) done in 1.60 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.563221 OK ( 21.63 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 8.62 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-stress (534 of 556) done in 30.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-trexio-2 Ne_ecp_rks_cartesian.inp - OK ( 2.49 sec) Ne_ecp_rks_filename.inp - OK ( 1.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-trexio-2 (535 of 556) done in 4.35 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534621 OK ( 112.74 sec) H2O_B2PLYP.inp -76.29487275 OK ( 9.57 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-double-hybrid-1 (536 of 556) done in 122.31 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-spglib c_k290_space_group_ops.inp:E_total -46.61932716 OK ( 3.54 sec) c_k290_space_group_ops.inp:N_special_kpoints 10 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-kp-spglib (537 of 556) done in 3.54 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/TAMC/regtest dimer.inp -31.33601076 OK ( 7.88 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/TAMC/regtest (538 of 556) done in 7.88 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-spglib c_kp1_kpsym.inp:E_total -13.76936385 OK ( 0.87 sec) c_kp1_kpsym.inp:N_special_kpoints 4 OK c_kp1_spglib_backend.inp:E_total -13.76936385 OK ( 0.64 sec) c_kp1_spglib_backend.inp:N_special_kpoints 4 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/DFTB/regtest-scc-spglib (539 of 556) done in 1.51 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 1.93 sec) test_wisdom_import.inp -1.088792074 OK ( 1.32 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-fftw-wisdom (540 of 556) done in 3.25 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 1.70 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 1.12 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-elpa-2 (541 of 556) done in 2.82 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/ATOM/regtest-libxc He_4.inp -1.344281337 OK ( 0.41 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.34 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/ATOM/regtest-libxc (542 of 556) done in 0.74 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-new-pulay-mixing H2_new_Pulay_mixing.inp -1.113652479 OK ( 4.08 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-new-pulay-mixing (543 of 556) done in 4.08 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 93.70 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 136.35 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sos-mp2-lr (544 of 556) done in 230.04 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 3.63 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-sto (545 of 556) done in 3.63 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-eht-guess h2o_1.inp -16.83566846 OK ( 1.82 sec) h2o_2.inp -16.41572765 OK ( 2.37 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-eht-guess (546 of 556) done in 4.19 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 4.86 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-gw-ic-model (547 of 556) done in 4.86 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 2.10 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FE/regtest-2 (548 of 556) done in 2.10 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pcc H2plus_pcc_paep.inp -0.5709639051 OK ( 2.95 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-pcc (549 of 556) done in 2.95 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/xTB/regtest-tblite gauss_1.inp - OK ( 7.83 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/xTB/regtest-tblite (550 of 556) done in 7.83 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FARMING/regtest-2 farming-1.inp - OK ( 2.99 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/FARMING/regtest-2 (551 of 556) done in 2.99 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 1.42 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-wfn-restart (552 of 556) done in 1.42 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-fde fde_He_stub.inp -3.785841049 OK ( 1.93 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-fde (553 of 556) done in 1.93 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-plumed2 water.inp -0.0002587153024 OK ( 0.28 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/Fist/regtest-plumed2 (554 of 556) done in 0.28 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 2.71 sec) <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QMMM/QS/regtest-lrigpw (555 of 556) done in 2.71 sec >>> /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Energy 0.4909475 OK ( 5.87 sec) CH3_tddfpt_smeared_occ.inp:TDDFPT_Check_Osc_Strength 0.16493738 OK <<< /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-tddfpt-static (556 of 556) done in 5.87 sec ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/QS/regtest-rpa-cubic-scaling-2/CH3_md_admm.inp.out Spec: {'matcher': 'M011', 'tol': 5e-10, 'ref': -7.358442842644646} Difference too large: 1.91e-09 > 5e-10, value: -7.358442828569682. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SIRIUS/regtest-1/Au.inp.out [info] subspace size : 4 [info] early restart ratio : 0.5 [info] mixer : broyden2 [info] mixing beta : 0.6 [info] max_history : 8 [info] use_hartree : false [info] processing unit : CPU [info] [info] spglib version: 2.8.0 [info] HDF5 version: 2.2.0 [info] Libxc version: 7.1.2 [info] S. Lehtola, C. Steigemann, M. J. T. Oliveira, and M. A. L. Marques, SoftwareX 7, 1–5 (2018) [info] 10.1016/j.softx.2017.11.002 [info] [info] XC functionals [info] ============== [info] 1) XC_LDA_X : Slater exchange [info] P. A. M. Dirac, Math. Proc. Cambridge Philos. Soc. 26, 376 (1930) (10.1017/S0305004100016108) [info] F. Bloch, Z. Phys. 57, 545 (1929) (10.1007/BF01340281) [info] [info] 2) XC_LDA_C_PZ : Perdew & Zunger [info] J. P. Perdew and A. Zunger, Phys. Rev. B 23, 5048 (1981) (10.1103/PhysRevB.23.5048) [info] [info] [info] memory consumption [info] ================== [info] approximate number of G+k vectors : 417 [info] approximate number of G vectors : 7739 [info] approximate number of coarse G vectors : 1671 [info] approximate size of wave-function objects for each k-point: 0 Mb, 0 Mb/rank [info] approximate memory consumption of Davidson solver: 7 Mb/rank [info] approximate memory consumption of FFT transforms: 0 Mb/rank [print_info] [print_info] total number of k-points : 8 [print_info] -------------------------------------------------------------------------------- [print_info] [print_info] ik vk weight num_gkvec [print_info] -------------------------------------------------------------------------------- [print_info] 0 0.0000 0.0000 0.0000 0.125000 411 [print_info] 1 0.0000 0.0000 0.5000 0.125000 410 [print_info] 2 0.0000 0.5000 0.0000 0.125000 410 [print_info] 3 0.0000 0.5000 0.5000 0.125000 444 [print_info] 4 0.5000 0.0000 0.0000 0.125000 410 [print_info] 5 0.5000 0.0000 0.5000 0.125000 444 [print_info] 6 0.5000 0.5000 0.0000 0.125000 444 [print_info] 7 0.5000 0.5000 0.5000 0.125000 410 SIRIUS| INIT: FINISHED SIRIUS| UPDATE CONTEXT : FINISHED Warning in function "initial_density_pseudo" at /tmp/root/spack-stage/spack-stage-sirius-7.12.0-hybt2qbly2qa3o4cf4httv2pindocrmh/spack-src/src/density/density.cpp:335 wrong initial charge density integral of the density : 18.9999989125 target number of electrons : 19 [find] density tolerance : 1e-06 [find] total energy tolerance : 1e-06 [find] iter_solver_tol (initial) : 1e-05 [find] iter_solver_tol (target) : 1e-13 [find] num_dft_iter : 100 Charges and magnetic moments -------------------------------------------------------------------------------- atom moment |moment| -------------------------------------------------------------------------------- 0 [ 0.00000, 0.00000, 0.00000] 0.000000 total charge : 19.000000 total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000000 [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ -0.09003, -0.00301, 0.00227] 0.090106 [find] [find] total charge : 19.000000 [find] total moment : [ -0.10225, -0.00083, 0.00281], magnitude : 0.102287 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -6.76115605 [find] : -18.48669896 [find] : -24.98109133 [find] : -0.00141664 [find] : 50.15047132 [find] one-electron contribution : -38.42351177 (Ha), -76.84702354 (Ry) [find] hartree contribution : 25.07523566 [find] xc contribution : -24.98109133 [find] ewald contribution : -107.33691367 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.00333379 [find] SCF correction : -1.52490992 [find] Total energy : -147.19119103 (Ha), -294.38238207 (Ry) [find] Free energy (E-TS) : -147.19452483 (Ha), -294.38904966 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.76449513 [find] [find] iteration : 0, RMS (target) : 1.9700e-01 (1.0000e-06) , energy difference (target) : -1.4719e+02 (1.0000e-06) [find] bands are converged : false [find] [find] iterative solver converged : false Timed out after 402.8403285308741 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SIRIUS/regtest-1/Fe.inp.out [find] 1 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] [find] total charge : 32.000000 [find] total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -17.57665580 [find] : -35.36167794 [find] : -34.16545395 [find] : 0.00000000 [find] : 138.27673112 [find] one-electron contribution : -120.49170898 (Ha), -240.98341797 (Ry) [find] hartree contribution : 69.13836556 [find] xc contribution : -34.16545395 [find] ewald contribution : -168.11855969 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.03134423 [find] SCF correction : 0.00000502 [find] Total energy : -253.63735205 (Ha), -507.27470409 (Ry) [find] Free energy (E-TS) : -253.66869627 (Ha), -507.33739254 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61394377 [find] [find] iteration : 14, RMS (target) : 1.0233e-05 (1.0000e-06) , energy difference (target) : 8.9276e-08 (1.0000e-08) [find] bands are converged : true [find] [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] 1 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] [find] total charge : 32.000000 [find] total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -17.57665077 [find] : -35.36168695 [find] : -34.16546133 [find] : 0.00000000 [find] : 138.27680528 [find] one-electron contribution : -120.49176910 (Ha), -240.98353819 (Ry) [find] hartree contribution : 69.13840264 [find] xc contribution : -34.16546133 [find] ewald contribution : -168.11855969 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.03134424 [find] SCF correction : 0.00003545 [find] Total energy : -253.63735203 (Ha), -507.27470406 (Ry) [find] Free energy (E-TS) : -253.66869627 (Ha), -507.33739255 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61394393 [find] [find] iteration : 15, RMS (target) : 6.8049e-06 (1.0000e-06) , energy difference (target) : 1.3310e-08 (1.0000e-08) [find] bands are converged : true [find] [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] 1 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] [find] total charge : 32.000000 [find] total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -17.57661518 [find] : -35.36168307 [find] : -34.16545799 [find] : 0.00000000 [find] : 138.27677405 [find] one-electron contribution : -120.49170616 (Ha), -240.98341232 (Ry) [find] hartree contribution : 69.13838703 [find] xc contribution : -34.16545799 [find] ewald contribution : -168.11855969 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.03134438 [find] SCF correction : -0.00001508 [find] Total energy : -253.63735189 (Ha), -507.27470379 (Ry) [find] Free energy (E-TS) : -253.66869627 (Ha), -507.33739255 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61394504 [find] [find] iteration : 16, RMS (target) : 7.5354e-06 (1.0000e-06) , energy difference (target) : 1.3725e-07 (1.0000e-08) [find] bands are converged : true [find] [find] iterative solver converged : false Timed out after 402.85653671901673 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SIRIUS/regtest-1/Fe_dos.inp.out [find] 1 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] [find] total charge : 32.000000 [find] total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -17.57668844 [find] : -35.36167492 [find] : -34.16545117 [find] : 0.00000000 [find] : 138.27674226 [find] one-electron contribution : -120.49175578 (Ha), -240.98351156 (Ry) [find] hartree contribution : 69.13837113 [find] xc contribution : -34.16545117 [find] ewald contribution : -168.11855969 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.03134404 [find] SCF correction : 0.00004329 [find] Total energy : -253.63735222 (Ha), -507.27470444 (Ry) [find] Free energy (E-TS) : -253.66869626 (Ha), -507.33739253 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61394283 [find] [find] iteration : 11, RMS (target) : 3.9777e-05 (1.0000e-06) , energy difference (target) : 8.6596e-07 (1.0000e-08) [find] bands are converged : true [find] [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] 1 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] [find] total charge : 32.000000 [find] total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -17.57664492 [find] : -35.36167114 [find] : -34.16544827 [find] : 0.00000000 [find] : 138.27667410 [find] one-electron contribution : -120.49164788 (Ha), -240.98329576 (Ry) [find] hartree contribution : 69.13833705 [find] xc contribution : -34.16544827 [find] ewald contribution : -168.11855969 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.03134428 [find] SCF correction : -0.00003320 [find] Total energy : -253.63735199 (Ha), -507.27470399 (Ry) [find] Free energy (E-TS) : -253.66869627 (Ha), -507.33739254 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61394411 [find] [find] iteration : 12, RMS (target) : 8.2799e-06 (1.0000e-06) , energy difference (target) : 2.2615e-07 (1.0000e-08) [find] bands are converged : true [find] [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] 1 [ 0.00000, 0.00000, 0.00000] 0.000000 [find] [find] total charge : 32.000000 [find] total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -17.57667827 [find] : -35.36167550 [find] : -34.16545173 [find] : 0.00000000 [find] : 138.27672066 [find] one-electron contribution : -120.49172342 (Ha), -240.98344685 (Ry) [find] hartree contribution : 69.13836033 [find] xc contribution : -34.16545173 [find] ewald contribution : -168.11855969 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.03134414 [find] SCF correction : 0.00002238 [find] Total energy : -253.63735213 (Ha), -507.27470427 (Ry) [find] Free energy (E-TS) : -253.66869627 (Ha), -507.33739254 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.61394306 [find] [find] iteration : 13, RMS (target) : 1.1182e-05 (1.0000e-06) , energy difference (target) : -1.4146e-07 (1.0000e-08) [find] bands are converged : true [find] [find] iterative solver converged : false Timed out after 402.80952556594275 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SIRIUS/regtest-1/SrVO.inp.out [find] ewald contribution : -114.22303473 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.00953064 [find] SCF correction : -0.05911745 [find] Total energy : -156.38824464 (Ha), -312.77648929 (Ry) [find] Free energy (E-TS) : -156.39777528 (Ha), -312.79555056 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45810385 [find] [find] iteration : 6, RMS (target) : 1.6428e-01 (1.0000e-06) , energy difference (target) : -2.3547e-02 (1.0000e-06) [find] bands are converged : true [find] [find] iterative solver converged : false [find] [find] +------------------------------+ [find] | SCF iteration 7 out of 100| [find] +------------------------------+ [diagonalize] iterative solver tolerance (occupied, empty): 7.8125e-08 7.8125e-08 [diagonalize] average number of iterations: 3.25 [diagonalize] Lowest band energies [diagonalize] ik: 0 -1.906607 -0.960096 -0.960096 -0.960096 -0.824221 -0.258513 -0.211996 -0.211996 -0.163476 -0.163476 [diagonalize] ik: 1 -1.906596 -0.961546 -0.960018 -0.960018 -0.822982 -0.270090 -0.210078 -0.206352 -0.161168 -0.161168 [diagonalize] ik: 2 -1.906584 -0.961390 -0.961390 -0.959941 -0.822167 -0.230085 -0.230085 -0.228537 -0.158519 -0.141049 [diagonalize] ik: 3 -1.906573 -0.961295 -0.961295 -0.961295 -0.821291 -0.204685 -0.204685 -0.204685 -0.175446 -0.175446 [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.88880084 [find] : -31.21681956 [find] : -29.62408446 [find] : 0.00000000 [find] : 70.28247137 [find] one-electron contribution : -46.95445265 (Ha), -93.90890529 (Ry) [find] hartree contribution : 35.14123569 [find] xc contribution : -29.62408446 [find] ewald contribution : -114.22303473 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.00955013 [find] SCF correction : -0.70527624 [find] Total energy : -156.36561240 (Ha), -312.73122481 (Ry) [find] Free energy (E-TS) : -156.37516254 (Ha), -312.75032507 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.45045498 [find] [find] iteration : 7, RMS (target) : 1.2958e-01 (1.0000e-06) , energy difference (target) : 2.2632e-02 (1.0000e-06) [find] bands are converged : true [find] [find] iterative solver converged : false [find] [find] +------------------------------+ [find] | SCF iteration 8 out of 100| [find] +------------------------------+ [diagonalize] iterative solver tolerance (occupied, empty): 3.90625e-08 3.90625e-08 [diagonalize] average number of iterations: 4.5 [diagonalize] Lowest band energies [diagonalize] ik: 0 -1.975549 -1.025351 -1.025351 -1.025351 -0.807340 -0.267205 -0.222022 -0.222022 -0.148183 -0.148183 [diagonalize] ik: 1 -1.975542 -1.026459 -1.025288 -1.025288 -0.806093 -0.274568 -0.220232 -0.216104 -0.145680 -0.145680 [diagonalize] ik: 2 -1.975535 -1.026358 -1.026358 -1.025222 -0.805185 -0.238137 -0.233578 -0.233578 -0.142800 -0.132331 [diagonalize] ik: 3 -1.975527 -1.026282 -1.026282 -1.026282 -0.804280 -0.214591 -0.214591 -0.214591 -0.160702 -0.160702 [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] total charge : 41.000000 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -8.60528325 [find] : -31.25258397 [find] : -29.65202679 [find] : 0.00000000 [find] : 70.73590480 [find] one-electron contribution : -48.08860407 (Ha), -96.17720815 (Ry) [find] hartree contribution : 35.36795240 [find] xc contribution : -29.65202679 [find] ewald contribution : -114.22303473 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.01154156 [find] SCF correction : 0.22190288 [find] Total energy : -156.37381032 (Ha), -312.74762063 (Ry) [find] Free energy (E-TS) : -156.38535188 (Ha), -312.77070376 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.40339407 [find] [find] iteration : 8, RMS (target) : 4.8692e-02 (1.0000e-06) , energy difference (target) : -8.1979e-03 (1.0000e-06) [find] bands are converged : true [find] [find] iterative solver converged : false [find] [find] +------------------------------+ [find] | SCF iteration 9 out of 100| [find] +------------------------------+ [diagonalize] iterative solver tolerance (occupied, empty): 1.95313e-08 1.95313e-08 Timed out after 403.36059696413577 seconds. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/install/regtesting/TEST-2026-10-30_02-05-35/SIRIUS/regtest-1/Au_GTH_SOC.inp.out [info] approximate memory consumption of Davidson solver: 7 Mb/rank [info] approximate memory consumption of FFT transforms: 0 Mb/rank [print_info] [print_info] total number of k-points : 8 [print_info] -------------------------------------------------------------------------------- [print_info] [print_info] ik vk weight num_gkvec [print_info] -------------------------------------------------------------------------------- [print_info] 0 0.0000 0.0000 0.0000 0.125000 411 [print_info] 1 0.0000 0.0000 0.5000 0.125000 410 [print_info] 2 0.0000 0.5000 0.0000 0.125000 410 [print_info] 3 0.0000 0.5000 0.5000 0.125000 444 [print_info] 4 0.5000 0.0000 0.0000 0.125000 410 [print_info] 5 0.5000 0.0000 0.5000 0.125000 444 [print_info] 6 0.5000 0.5000 0.0000 0.125000 444 [print_info] 7 0.5000 0.5000 0.5000 0.125000 410 SIRIUS| INIT: FINISHED SIRIUS| UPDATE CONTEXT : FINISHED [find] density tolerance : 1e-06 [find] total energy tolerance : 1e-06 [find] iter_solver_tol (initial) : 1e-05 [find] iter_solver_tol (target) : 1e-13 [find] num_dft_iter : 100 Charges and magnetic moments -------------------------------------------------------------------------------- atom moment |moment| -------------------------------------------------------------------------------- 0 [ 0.00000, 0.00000, 0.00000] 0.000000 total charge : 19.000000 total moment : [ 0.00000, 0.00000, 0.00000], magnitude : 0.000000 [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ -0.09812, -0.00487, 0.00476] 0.098354 [find] [find] total charge : 19.000000 [find] total moment : [ -0.12410, -0.01487, 0.00517], magnitude : 0.125099 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -5.94279880 [find] : -16.36895411 [find] : -12.47222364 [find] : -0.00265154 [find] : 48.62295326 [find] one-electron contribution : -38.19414641 (Ha), -76.38829282 (Ry) [find] hartree contribution : 24.31147663 [find] xc contribution : -12.47222364 [find] ewald contribution : -107.33691367 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.00255607 [find] SCF correction : -1.84860807 [find] Total energy : -135.54041516 (Ha), -271.08083032 (Ry) [find] Free energy (E-TS) : -135.54297123 (Ha), -271.08594247 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.78296122 [find] [find] iteration : 0, RMS (target) : 3.6820e-01 (1.0000e-06) , energy difference (target) : -1.3554e+02 (1.0000e-06) [find] bands are converged : true [find] [find] iterative solver converged : false [find] [find] Charges and magnetic moments [find] -------------------------------------------------------------------------------- [find] atom moment |moment| [find] -------------------------------------------------------------------------------- [find] 0 [ -0.05730, -0.00429, 0.00132] 0.057475 [find] [find] total charge : 19.000000 [find] total moment : [ -0.08080, -0.01892, 0.00275], magnitude : 0.083026 [find] [find] Energy [find] -------------------------------------------------------------------------------- [find] valence_eval_sum : -7.86294452 [find] : -16.56763625 [find] : -12.62282981 [find] : -0.00329962 [find] : 50.87931733 [find] one-electron contribution : -42.17132598 (Ha), -84.34265197 (Ry) [find] hartree contribution : 25.43965867 [find] xc contribution : -12.62282981 [find] ewald contribution : -107.33691367 [find] PAW contribution : 0.00000000 [find] smearing (-TS) : -0.00059542 [find] SCF correction : 1.11558713 [find] Total energy : -135.57582367 (Ha), -271.15164733 (Ry) [find] Free energy (E-TS) : -135.57641908 (Ha), -271.15283817 (Ry) [find] [find] band gap (eV) : 0.00000000 [find] Efermi : 0.73434395 [find] [find] iteration : 1, RMS (target) : 1.8459e-01 (1.0000e-06) , energy difference (target) : -3.5409e-02 (1.0000e-06) [find] bands are converged : true [find] [find] iterative solver converged : false Timed out after 403.235990496818 seconds. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=403.36, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=94.89, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=56.86, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=23.20, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=14.06, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.41, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 5 Number of WRONG tests 1 Number of CORRECT tests 6562 Total number of tests 6568 Summary: correct: 6562 / 6568; wrong: 1; failed: 5; 91min Status: FAILED *************************** Testing ended ****************************** --> 10f3c347d116 [3/3] STEP 15/17: WORKDIR /mnt --> bd7be4cb5469 [3/3] STEP 16/17: ENTRYPOINT ["/opt/cp2k/install/bin/launch"] --> a70480714110 [3/3] STEP 17/17: CMD ["cp2k", "--help", "--version"] [3/3] COMMIT cp2k-spack-psmp-a40-b499b7f0 --> d49d574f1b3e [Warning] one or more build args were not consumed: [GIT_COMMIT_SHA] Successfully tagged localhost/cp2k-spack-psmp-a40-b499b7f0:latest d49d574f1b3e10226e4ac699fc38eb89dde906104ff029a88ad74249c6af6533 Container build took 6517 seconds. EndState: DONE EndDate: 2026-10-30 03:37:01+00:00