StartDate: 2025-07-23 06:40:36+00:00 CpuId: 22x Intel Xeon (unknown type) (Sapphire Rapids) [Sapphire Rapids] {Sunny Cove}, 10nm+ CommitSHA: 31589299a27027655ab9d741297f7182bd733a31 CommitTime: 2025-07-22 22:47:05 +0200 CommitAuthor: BelizSertcan CommitSubject: XAS_TDP| Keyword to print oscillator strength per spin #################### Building Image cp2k-intel-oneapi-hpckit-ssmp #################### Dockerfile: /tools/docker/Dockerfile.test_intel-oneapi-hpckit-ssmp Build-Path: / Build-Args: GIT_COMMIT_SHA=31589299a27027655ab9d741297f7182bd733a31 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 405.3MB Step 1/44 : FROM intel/oneapi-hpckit:2025.1.3-0-devel-ubuntu24.04 2025.1.3-0-devel-ubuntu24.04: Pulling from intel/oneapi-hpckit f03f49e66a78: Already exists f6ed1f71743d: Already exists 64e21e3bf751: Already exists 555d9d9d3932: Already exists 0d93e9c6378d: Already exists 15edbb60d997: Already exists a87cb32174e8: Already exists 35f08a03be42: Already exists 3f8d3a930e5e: Already exists Digest: sha256:c16b0e04e4dee25777cffd8ee1b7fbd2cba17bc33d9c15a3c488e9aabccf5593 Status: Downloaded newer image for intel/oneapi-hpckit:2025.1.3-0-devel-ubuntu24.04 ---> f5cfafef125d Step 2/44 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 2d6f77543328 Step 3/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 0a358d36db19 Step 4/44 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 338cb8640b50 Step 5/44 : RUN mkdir scripts ---> Using cache ---> a9f46fbdae2b Step 6/44 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> 1d5e7a6dd17e Step 7/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 09b15203ca33 Step 8/44 : RUN ./install_cp2k_toolchain.sh --install-all --with-dbcsr=no --with-ifx=yes --with-intelmpi --with-mkl --with-libsmeagol --with-libtorch=no --with-deepmd=no --dry-run ---> Running in 82d6672e8d35 MPI is detected and it appears to be Intel MPI You have chosen to use the Intel compiler, therefore the installation of the GNU compiler will be skipped. Compiling with 22 processes for target native. Wrote only configuration files (--dry-run). ---> Removed intermediate container 82d6672e8d35 ---> 1deaee67de05 Step 9/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 7adb3c1e9843 Step 10/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in ec874e06ec7e ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 13.3.0 found Found include directory /usr/include Step gcc took 1.00 seconds. ==================== Finding Intel compiler from system paths ==================== path to icx is /opt/intel/oneapi/compiler/2025.1/bin/icx path to icpx is /opt/intel/oneapi/compiler/2025.1/bin/icpx path to ifx is /opt/intel/oneapi/compiler/2025.1/bin/ifx CC is /opt/intel/oneapi/compiler/2025.1/bin/icx CXX is /opt/intel/oneapi/compiler/2025.1/bin/icpx FC is /opt/intel/oneapi/compiler/2025.1/bin/ifx Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.30.tar.gz -O OpenBLAS-0.3.30.tar.gz OpenBLAS-0.3.30.tar.gz: OK Checksum of OpenBLAS-0.3.30.tar.gz Ok ./f_check: 100: [: Illegal number: OpenBLAS detected LIBCORE = sapphirerapids OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.31.7-linux-x86_64.sh -O cmake-3.31.7-linux-x86_64.sh cmake-3.31.7-linux-x86_64.sh: OK Checksum of cmake-3.31.7-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.31.7 Step cmake took 5.00 seconds. ==================== Installing Ninja ==================== wget --quiet https://www.cp2k.org/static/downloads/ninja-v1.13.1.tar.gz -O ninja-v1.13.1.tar.gz ninja-v1.13.1.tar.gz: OK Checksum of ninja-v1.13.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.13.1 Step ninja took 6.00 seconds. ---> Removed intermediate container ec874e06ec7e ---> acbf17a5df17 Step 11/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 20709788cf22 Step 12/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 9cbeefc3d2f4 ==================== Finding Intel MPI from system paths ==================== path to mpiexec is /opt/intel/oneapi/mpi/2021.15/bin/mpiexec path to mpiicx is /opt/intel/oneapi/mpi/2021.15/bin/mpiicx path to mpiicpx is /opt/intel/oneapi/mpi/2021.15/bin/mpiicpx path to mpiifx is /opt/intel/oneapi/mpi/2021.15/bin/mpiifx Found lib directory /opt/intel/oneapi/mpi/2021.15/lib libmpi is found in ld search path libmpicxx is found in ld search path I_MPI_CXX is icpx I_MPI_CC is icx I_MPI_FC is ifx MPICXX is /opt/intel/oneapi/mpi/2021.15/bin/mpiicpx MPICC is /opt/intel/oneapi/mpi/2021.15/bin/mpiicx MPIFC is /opt/intel/oneapi/mpi/2021.15/bin/mpiifx Step intelmpi took 0.00 seconds. ---> Removed intermediate container 9cbeefc3d2f4 ---> 4617ba5461a9 Step 13/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> a487b5a56739 Step 14/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 52638aa03cc4 WARNING: (/opt/cp2k-toolchain/scripts/stage2/install_mkl.sh, line 23) MKL FFTW3 interface is present, but FFTW library is needed for FFTW-MPI wrappers. ==================== Finding MKL from system paths ==================== MKLROOT is found to be /opt/intel/oneapi/mkl/2025.1 libm is found in ld search path libdl is found in ld search path Step mkl took 1.00 seconds. ==================== Installing GMP ==================== wget --quiet https://www.cp2k.org/static/downloads/gmp-6.3.0.tar.gz -O gmp-6.3.0.tar.gz gmp-6.3.0.tar.gz: OK Checksum of gmp-6.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gmp-6.3.0 Step gmp took 27.00 seconds. ---> Removed intermediate container 52638aa03cc4 ---> 9334b0baea34 Step 15/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 3376ad2b3436 Step 16/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 310d88fd65aa ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 52.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 346.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 60.00 seconds. ==================== Installing GreenX ==================== wget --quiet https://www.cp2k.org/static/downloads/greenX-2.2.tar.gz -O greenX-2.2.tar.gz greenX-2.2.tar.gz: OK Checksum of greenX-2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/greenX-2.2 Step greenx took 12.00 seconds. ==================== Using libgrpp ==================== Step libgrpp took 0.00 seconds. ---> Removed intermediate container 310d88fd65aa ---> 842095839fc9 Step 17/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 01abd0e068dc Step 18/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 7b8f3ea67c0d ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 14.00 seconds. Step scalapack took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.7.0.tar.gz -O COSMA-v2.7.0.tar.gz COSMA-v2.7.0.tar.gz: OK Checksum of COSMA-v2.7.0.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz -O COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.1.tar.gz -O Tiled-MM-v2.3.1.tar.gz Tiled-MM-v2.3.1.tar.gz: OK Checksum of Tiled-MM-v2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.7.0 Step cosma took 31.00 seconds. ---> Removed intermediate container 7b8f3ea67c0d ---> 9db1bd526960 Step 19/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 0922f9b71a11 Step 20/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 7b34ec8bf062 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2024.05.001.tar.gz -O elpa-2024.05.001.tar.gz elpa-2024.05.001.tar.gz: OK Checksum of elpa-2024.05.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2024.05.001/cpu Step elpa took 196.00 seconds. ---> Removed intermediate container 7b34ec8bf062 ---> fd68bee9f771 Step 21/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> c388543b91d7 Step 22/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in a5cf11d0a5e5 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 47.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.9.3.tgz -O plumed-src-2.9.3.tgz plumed-src-2.9.3.tgz: OK Checksum of plumed-src-2.9.3.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.9.3 Step plumed took 78.00 seconds. Step libtorch took 0.00 seconds. Step deepmd took 0.00 seconds. ==================== Installing Ace ======================= wget --quiet https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix2.tar.gz -O lammps-user-pace-v.2023.11.25.fix2.tar.gz lammps-user-pace-v.2023.11.25.fix2.tar.gz: OK Checksum of lammps-user-pace-v.2023.11.25.fix2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2 Step ace took 16.00 seconds. ---> Removed intermediate container a5cf11d0a5e5 ---> 817f47df57d8 Step 23/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> ce97ef2f3332 Step 24/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 87c34844c4df ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.6.tar.gz -O hdf5-1.14.6.tar.gz hdf5-1.14.6.tar.gz: OK Checksum of hdf5-1.14.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.6 Step hdf5 took 69.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz -O libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 19.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.5.0.tar.gz -O spglib-2.5.0.tar.gz spglib-2.5.0.tar.gz: OK Checksum of spglib-2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.5.0 Step spglib took 3.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 15.00 seconds. ==================== Installing libsmeagol ==================== wget --quiet https://www.cp2k.org/static/downloads/libsmeagol-1.2.tar.gz -O libsmeagol-1.2.tar.gz libsmeagol-1.2.tar.gz: OK Checksum of libsmeagol-1.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libsmeagol-1.2 Step libsmeagol took 29.00 seconds. ---> Removed intermediate container 87c34844c4df ---> 4d9a2c29cf13 Step 25/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> de51f2f10e22 Step 26/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 584a918695e4 ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.15.tar.gz -O pugixml-1.15.tar.gz pugixml-1.15.tar.gz: OK Checksum of pugixml-1.15.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.15 Step pugixml took 6.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.1.tar.gz -O SpFFT-1.1.1.tar.gz SpFFT-1.1.1.tar.gz: OK Checksum of SpFFT-1.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.1 Step spfft took 5.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 6.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.7.0.tar.gz -O SIRIUS-7.7.0.tar.gz SIRIUS-7.7.0.tar.gz: OK Checksum of SIRIUS-7.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.7.0 patching file src/core/memory.hpp Step sirius took 138.00 seconds. Step dftd4 took 0.00 seconds. ==================== Installing TREXIO ==================== Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.5.0 wget --quiet https://www.cp2k.org/static/downloads/trexio-2.5.0.tar.gz -O trexio-2.5.0.tar.gz trexio-2.5.0.tar.gz: OK Checksum of trexio-2.5.0.tar.gz Ok Step trexio took 26.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.4.0.tar.gz -O tblite-0.4.0.tar.gz tblite-0.4.0.tar.gz: OK Checksum of tblite-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/tblite-0.4.0 Step tblite took 31.00 seconds. ---> Removed intermediate container 584a918695e4 ---> a4e80fb04dca Step 27/44 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> eefac607bd7c Step 28/44 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 5496c147f52f Step DBCSR took 0.00 seconds. ---> Removed intermediate container 5496c147f52f ---> fb1047f3d2b0 Step 29/44 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 047a956c98a6 Step 30/44 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in c9b64e1803b8 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 22 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. ---> Removed intermediate container c9b64e1803b8 ---> 16109e838f62 Step 31/44 : WORKDIR /opt/cp2k ---> Running in a26f8392d016 ---> Removed intermediate container a26f8392d016 ---> 393a1d6b7f90 Step 32/44 : COPY ./Makefile . ---> 8e6b9eec28e1 Step 33/44 : COPY ./src ./src ---> d0b3a925138c Step 34/44 : COPY ./exts ./exts ---> 739fc5b72f86 Step 35/44 : COPY ./tools/build_utils ./tools/build_utils ---> 448689f0fdc1 Step 36/44 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.ssmp ./arch/" ---> Running in 55a127c14694 './arch/local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' ---> Removed intermediate container 55a127c14694 ---> 28183110137a Step 37/44 : COPY ./data ./data ---> 8f8c26567aed Step 38/44 : COPY ./tests ./tests ---> f8801c650da5 Step 39/44 : COPY ./tools/regtesting ./tools/regtesting ---> 1f3fe5173f30 Step 40/44 : ARG TESTOPTS="--mpiexec mpiexec" ---> Running in 29142d68b629 ---> Removed intermediate container 29142d68b629 ---> 44c058de35bf Step 41/44 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 306353970afb Step 42/44 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh 'local' 'ssmp' |& tee report.log && rm -rf regtesting" ---> Running in 22363cd01259 Compiling cp2k... done. ========== Running Regtests ========== WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Discovering programs ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Removing stale archives for ssmp ... Resolving dependencies for ssmp ... make -C /opt/cp2k/exts/dbcsr -f /opt/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/opt/cp2k/arch/local.ssmp \ LIBDIR=/opt/cp2k/lib/local/ssmp/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/local/ssmp/exts/dbcsr \ USE_ACCEL="" \ ACC="" \ ACCFLAGS="" Removing stale archives ... Resolving dependencies ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available echo unknown revision > "/opt/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: ------------------------- System information ----------------------------- Linux 6.6.72+ x86_64 ldd (Ubuntu GLIBC 2.39-0ubuntu8.4) 2.39 --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 8388608 8388608 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 353966 353966 signals STACK max stack size unlimited unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = /opt/intel/oneapi/compiler/2025.1/bin/icx CXX = /opt/intel/oneapi/compiler/2025.1/bin/icpx AR = ar -r FC = /opt/intel/oneapi/compiler/2025.1/bin/ifx LD = /opt/intel/oneapi/compiler/2025.1/bin/ifx # DFLAGS = -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 # WFLAGS = # FCDEBFLAGS = CFLAGS = -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops $(PROFOPT) -m64 -I/opt/intel/oneapi/mkl/2025.1/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.6/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.15/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.1/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/IntelLLVM-2025.1.1' -std=c17 -Wall $(DFLAGS) CXXFLAGS = -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops $(PROFOPT) -m64 -I/opt/intel/oneapi/mkl/2025.1/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.6/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.15/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.1/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/IntelLLVM-2025.1.1' -std=c++17 -Wall $(DFLAGS) -std=c++17 $(DFLAGS) FCFLAGS = -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops $(PROFOPT) -m64 -I/opt/intel/oneapi/mkl/2025.1/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.6/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.15/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.1/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/IntelLLVM-2025.1.1' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/gmp-6.3.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-7.0.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxc-7.0.0/lib' -L'/opt/cp2k-toolchain/install/greenX-2.2/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/greenX-2.2/lib' -L'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.7.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.7.0/lib' -L'/opt/cp2k-toolchain/install/gsl-2.8/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/gsl-2.8/lib' -L'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.14.6/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/hdf5-1.14.6/lib' -L'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -L'/opt/cp2k-toolchain/install/libvori-220621/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvori-220621/lib' -L'/opt/cp2k-toolchain/install/pugixml-1.15/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/pugixml-1.15/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.1.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.1/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -L'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' -L'/opt/cp2k-toolchain/install/tblite-0.4.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/tblite-0.4.0/lib' LDFLAGS_C = -nofor-main LIBS = -ltblite -ldftd4 -ls-dftd3 -lmulticharge -lmctc-lib -ltoml-f -l:libtrexio.a -lsymspg -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz -lxsmmf -lxsmmext -lxsmm -ldl -lpthread -lGXCommon -lgx_ac -lgx_minimax -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lgmp -lgmpxx -L/opt/intel/oneapi/mkl/2025.1/lib/intel64 -Wl,-rpath,/opt/intel/oneapi/mkl/2025.1/lib/intel64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread -lm -ldl -Wl,--start-group -lpace -lyaml-cpp-pace -lcnpy -Wl,--end-group -lstdc++ -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 # # Required due to memory leak that occurs if high optimisations are used mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F $(FC) -c $(subst -O2,-O0,$(FCFLAGS)) $< # Required due to SEGFAULTS occurring for higher optimisation levels paw_basis_types.o: paw_basis_types.F $(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $< # Reduce compilation time hfx_contraction_methods.o: hfx_contraction_methods.F $(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $< -------------------------- Build-Tools ----------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available =========== FC (ssmp) =========== /opt/intel/oneapi/compiler/2025.1/bin/ifx --version ifx (IFX) 2025.1.1 20250418 Copyright (C) 1985-2025 Intel Corporation. All rights reserved. =========== CC (ssmp) =========== /opt/intel/oneapi/compiler/2025.1/bin/icx --version Intel(R) oneAPI DPC++/C++ Compiler 2025.1.1 (2025.1.1.20250418) Target: x86_64-unknown-linux-gnu Thread model: posix InstalledDir: /opt/intel/oneapi/compiler/2025.1/bin/compiler Configuration file: /opt/intel/oneapi/compiler/2025.1/bin/compiler/../icx.cfg =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.42 Copyright (C) 2024 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.3 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2020 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.12.3 ----------------------- External Modules --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.8.0 (2024-12-11) ---------------------------- Modules ------------------------------------- Module system not installed. WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 1 OpenMP threads: 2 GPU devices: 0 Workers: 11 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02 MPI exec: mpiexec -n {N} Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False Binary dir: /opt/cp2k/exe/local VERSION: ssmp Flags: omp,libint,fftw3,libxc,libgrpp,ace,xsmm,spglib,mkl,libdftd4,mctc-lib,tblite,libvori,libbqb,hdf5,trexio,greenx ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest 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 SIRIUS/regtest-1 because its requirements are not satisfied. Skipping QS/regtest-pao-5 because its requirements are not satisfied. Skipping QS/regtest-mp2-block because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping QMMM/QS/regtest-cdft because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-cdft-3 because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Skipping QS/regtest-as-3 because its requirements are not satisfied. Skipping QS/regtest-smeagol-2 because its requirements are not satisfied. Skipping TMC/regtest because its requirements are not satisfied. Skipping QS/regtest-cdft-hirshfeld-2 because its requirements are not satisfied. Skipping TMC/regtest_ana_post_proc because its requirements are not satisfied. Skipping QS/regtest-elpa-qr because its requirements are not satisfied. Skipping QS/regtest-elpa-2 because its requirements are not satisfied. Skipping Fist/regtest-deepmd because its requirements are not satisfied. Skipping QS/regtest-elpa because its requirements are not satisfied. Skipping Fist/regtest-plumed2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Launched 374 test directories and 11 worker... >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.02 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/gx_ac_unittest (1 of 374) done in 0.02 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.02 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/memory_utilities_unittest (2 of 374) done in 0.02 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.03 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/parallel_rng_types_unittest (3 of 374) done in 0.03 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.26 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/dbt_tas_unittest (4 of 374) done in 0.26 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/grid_unittest grid_unittest - OK ( 0.35 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/grid_unittest (5 of 374) done in 0.35 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.40 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/libcp2k_unittest (6 of 374) done in 0.40 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/dbt_unittest dbt_unittest - OK ( 0.78 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/UNIT/dbt_unittest (7 of 374) done in 0.78 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hf-3c h2o.inp -75.25473395 WRONG RESULT ( 0.74 sec) o2.inp -147.6247602 OK ( 2.19 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hf-3c (8 of 374) done in 2.93 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.39 sec) COBe_ipea1.inp -7.710820337 OK ( 0.37 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.39 sec) CH2O_ipea1_force.inp 1e-08 OK ( 1.20 sec) COBe_ipea1_force.inp 2e-08 OK ( 1.02 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-tblite-ipea1 (9 of 374) done in 3.37 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 1.17 sec) hp-dft_0eV.inp:M126 - OK ( 1.17 sec) hp-dft_1eV.inp:M011 -238.2239693 OK ( 2.29 sec) hp-dft_1eV.inp:M126 - OK ( 2.29 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/HP-DFT (10 of 374) done in 6.91 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-tblite-gfn2 CH2O_gfn2.inp -7.173729985 OK ( 0.41 sec) COBe_gfn2.inp -6.69204086 OK ( 0.38 sec) H2SO4_gfn2.inp -20.53520859 OK ( 0.43 sec) CH2O_gfn2_force.inp 3.73e-06 OK ( 1.17 sec) COBe_gfn2_force.inp 9.4e-07 OK ( 1.96 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-tblite-gfn2 (11 of 374) done in 4.35 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-tblite-gfn1-periodic CH2O_gfn1.inp -7.850358421 OK ( 0.40 sec) COBe_gfn1.inp -7.425039549 OK ( 0.46 sec) Si_gfn1.inp -14.4521173 OK ( 4.01 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-tblite-gfn1-periodic (12 of 374) done in 4.86 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.35 sec) COBe_gfn1.inp -7.435245881 OK ( 0.41 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.32 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.30 sec) COBe_gfn1_force.inp 2e-08 OK ( 0.72 sec) H2SO4_gfn1_force.inp 6e-08 OK ( 1.92 sec) Hg2Cl2_gfn1_force.inp - OK ( 0.82 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-tblite-gfn1 (13 of 374) done in 4.86 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255476.6235 OK ( 2.39 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 3.84 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-double-hybrid-stress-laplace (14 of 374) done in 6.23 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 7.58 sec) triclinic.inp 0.00280687395 OK ( 1.15 sec) stress_tensor.inp:M011 6.76148038 OK ( 1.30 sec) stress_tensor.inp:M031 620057.4644 OK ( 1.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/Fist/regtest-ace (15 of 374) done in 11.32 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.43 sec) ch2o_t02.inp - OK ( 0.37 sec) ch2o_t03.inp - OK ( 0.57 sec) ch2o_t04.inp - OK ( 0.47 sec) ch2o_t05.inp - OK ( 0.47 sec) ch2o_t06.inp - OK ( 0.47 sec) ch2o_t07.inp - OK ( 0.58 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-d (16 of 374) done in 3.36 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19224707 WRONG RESULT ( 4.55 sec) RPA_SIGMA_H2O_minimax.inp -17.19005678 WRONG RESULT ( 4.78 sec) RPA_SIGMA_H_minimax.inp -0.5152164711 OK ( 2.02 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 2.06 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.19012739 WRONG RESULT ( 4.39 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-rpa-sigma (17 of 374) done in 17.81 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-spgr-id copper.inp 225 OK ( 1.83 sec) quartz.inp 154 OK ( 11.96 sec) argon.inp 99 OK ( 4.91 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-spgr-id (18 of 374) done in 18.70 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.37 sec) FeCO5.inp -30.21332664 OK ( 0.30 sec) FeF2.inp -10.8998279 OK ( 0.35 sec) FeF3.inp -14.93281772 OK ( 0.35 sec) FeO.inp -6.353508318 OK ( 0.34 sec) Ferrocen.inp -29.90096908 OK ( 0.34 sec) GaCl.inp -5.511320847 OK ( 0.31 sec) GaCl3.inp -14.19720564 OK ( 0.30 sec) GaF.inp -5.104905001 OK ( 0.32 sec) GaF2.inp -8.993759412 OK ( 0.32 sec) GaH3.inp -2.972103902 OK ( 0.33 sec) GaO.inp -4.420472481 OK ( 0.29 sec) GeCl4.inp -19.3069569 OK ( 0.29 sec) GeF3.inp -13.61805273 OK ( 0.28 sec) GeF4.inp -17.5502147 OK ( 0.32 sec) GeH4.inp -4.345057439 OK ( 0.28 sec) GeO.inp -5.249916206 OK ( 0.31 sec) GeO2.inp -8.469995747 OK ( 0.28 sec) H2.inp -1.150083293 OK ( 0.32 sec) H2CO3.inp -13.04513493 OK ( 0.29 sec) H2O.inp -4.365738496 OK ( 0.33 sec) H2O2.inp -7.564973739 OK ( 0.34 sec) H2SO4.inp -17.37065108 OK ( 0.31 sec) H3PO4.inp -17.16479871 OK ( 0.33 sec) HBr.inp -4.210688744 OK ( 0.29 sec) HCBr3.inp -13.60199938 OK ( 0.33 sec) HCl.inp -4.842721013 OK ( 0.32 sec) HCN.inp -5.576306015 OK ( 0.35 sec) HCP.inp -5.004362846 OK ( 0.35 sec) HF.inp -4.418713621 OK ( 0.28 sec) HfF.inp -5.421926257 OK ( 0.33 sec) HfF3.inp -13.58764143 OK ( 0.36 sec) HfO.inp -4.808601009 OK ( 0.28 sec) HfO2.inp -8.203605108 OK ( 0.34 sec) Hg2Cl2.inp -10.41691958 OK ( 0.29 sec) HgF2.inp -8.640637525 OK ( 0.34 sec) HgMe2.inp -8.408637383 OK ( 0.29 sec) HNC.inp -5.55091594 OK ( 0.31 sec) HNO.inp -6.65546885 OK ( 0.29 sec) HNO2.inp -9.952371505 OK ( 0.30 sec) HNO3.inp -13.23462329 OK ( 0.31 sec) HSH.inp -4.370927596 OK ( 0.32 sec) HSSH.inp -7.628180053 OK ( 0.33 sec) I2.inp -7.030125855 OK ( 0.29 sec) ICl.inp -7.796551323 OK ( 0.28 sec) IH.inp -4.068709464 OK ( 0.32 sec) InCl.inp -5.623225027 OK ( 0.31 sec) InCl3.inp -14.23500389 OK ( 0.29 sec) InH.inp -1.86862794 OK ( 0.34 sec) InH3.inp -2.987994043 OK ( 0.34 sec) InO.inp -4.489317756 OK ( 0.33 sec) IO4-.inp -17.97216477 OK ( 0.33 sec) IrF6.inp -27.27466199 OK ( 0.31 sec) K2S.inp -4.187998134 OK ( 0.30 sec) K3P.inp -3.495781175 OK ( 0.32 sec) KBr.inp -4.126324824 OK ( 0.35 sec) KCl.inp -4.740300823 OK ( 0.32 sec) KF.inp -4.358522443 OK ( 0.34 sec) KH.inp -1.021189465 OK ( 0.28 sec) KI.inp -3.988171031 OK ( 0.33 sec) Li2.inp -0.6815922908 OK ( 0.29 sec) Li2O.inp -4.100563703 OK ( 0.31 sec) Li4C4H12.inp -16.78230316 OK ( 0.29 sec) Li4Cl4.inp -18.91826584 OK ( 0.33 sec) Li4H4.inp -4.261695094 OK ( 0.33 sec) Li8.inp -3.34760755 OK ( 0.39 sec) LiBH4.inp -4.039030652 OK ( 0.34 sec) LiCl.inp -4.72398896 OK ( 0.28 sec) LiF.inp -4.384140977 OK ( 0.29 sec) LiH.inp -0.9940179145 OK ( 0.34 sec) LiSLi.inp -4.152473589 OK ( 0.28 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-m2 (19 of 374) done in 22.43 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.37 sec) AgCl.inp -8.656105615 OK ( 0.32 sec) Al2O3.inp -12.29539878 OK ( 0.37 sec) Al2S3.inp -12.5374185 OK ( 0.33 sec) AlCl3.inp -14.2835809 OK ( 0.35 sec) AlF3.inp -13.06788596 OK ( 0.32 sec) AlH3.inp -3.106412075 OK ( 0.31 sec) AlN.inp -4.141534847 OK ( 0.35 sec) As4.inp -9.880813017 OK ( 0.29 sec) As4S4.inp -22.87205746 OK ( 0.34 sec) AsCl3.inp -15.43580398 OK ( 0.34 sec) AsCl6-.inp -29.81804828 OK ( 0.34 sec) AsH3.inp -4.126678762 OK ( 0.36 sec) Au2.inp -9.655921646 OK ( 0.38 sec) Au3-.inp -16.0688074 OK ( 0.33 sec) AuCl.inp -9.158110105 OK ( 0.37 sec) AuCl3.inp -17.72438631 OK ( 0.33 sec) B2H6.inp -5.980523221 OK ( 0.32 sec) B3N3H6.inp -16.38964391 OK ( 0.38 sec) B4H4.inp -7.188707801 OK ( 0.37 sec) BaF.inp -4.43964478 OK ( 0.37 sec) BaF2.inp -8.500688056 OK ( 0.35 sec) BaH2.inp -1.779303536 OK ( 0.31 sec) BaO.inp -3.948400164 OK ( 0.31 sec) BaS.inp -4.014587342 OK ( 0.33 sec) Be2F4.inp -17.35783996 OK ( 0.33 sec) Be2H4.inp -4.020034711 OK ( 0.32 sec) Be4.inp -3.044968672 OK ( 0.27 sec) BeC2H6.inp -8.345348532 OK ( 0.33 sec) BeF2O2H4.inp -17.40541152 OK ( 0.34 sec) BeH2.inp -1.982493715 OK ( 0.34 sec) BeS.inp -4.064521786 OK ( 0.31 sec) BF3.inp -13.08398342 OK ( 0.31 sec) BH3.inp -2.991981911 OK ( 0.34 sec) BH3CO.inp -8.393510447 OK ( 0.32 sec) BH3NH3.inp -7.612903827 OK ( 0.34 sec) BiCl6-.inp -29.88025576 OK ( 0.35 sec) BiF.inp -6.319637756 OK ( 0.29 sec) BiF3.inp -14.22808929 OK ( 0.34 sec) BiH3.inp -4.310727187 OK ( 0.35 sec) BiO2.inp -8.976030369 OK ( 0.34 sec) Br2.inp -7.305471219 OK ( 0.29 sec) BrCl.inp -7.933305517 OK ( 0.34 sec) BrO4-.inp -18.1438955 OK ( 0.29 sec) C2H2.inp -5.277118305 OK ( 0.33 sec) C2H3N.inp -8.708577737 OK ( 0.33 sec) C2H4.inp -6.423890202 OK ( 0.35 sec) C2H6.inp -7.582009082 OK ( 0.29 sec) C4H4.inp -10.46894372 OK ( 0.33 sec) C6H6.inp -15.95636304 OK ( 0.27 sec) CaCl2.inp -9.385169245 OK ( 0.28 sec) CaF2.inp -8.491955648 OK ( 0.31 sec) CaH2.inp -1.807855056 OK ( 0.29 sec) CdF2.inp -8.668661447 OK ( 0.34 sec) CdMe2.inp -8.400756962 OK ( 0.29 sec) CF4.inp -17.58734142 OK ( 0.32 sec) CH2O.inp -6.465899467 OK ( 0.33 sec) CH2O2.inp -9.656800664 OK ( 0.32 sec) CH3N.inp -6.689209711 OK ( 0.31 sec) CH3OH.inp -7.59482975 OK ( 0.32 sec) CH4.inp -4.357850871 OK ( 0.30 sec) Cl2.inp -8.551100291 OK ( 0.28 sec) ClF.inp -8.095206533 OK ( 0.33 sec) ClF3.inp -15.7987664 OK ( 0.34 sec) CO.inp -5.345596051 OK ( 0.30 sec) CO2.inp -8.690387504 OK ( 0.30 sec) CoCl3.inp -16.59410031 OK ( 0.33 sec) CoF2.inp -11.54744324 OK ( 0.29 sec) CoF3.inp -15.40794823 OK ( 0.32 sec) CrCl3.inp -15.13271028 OK ( 0.34 sec) CrCO6.inp -34.5761695 OK ( 0.30 sec) CrF3.inp -14.00451624 OK ( 0.30 sec) CrO3.inp -12.14640481 OK ( 0.29 sec) CS2.inp -8.592940346 OK ( 0.32 sec) CsF.inp -4.419960884 OK ( 0.32 sec) CsH.inp -1.063894629 OK ( 0.35 sec) CsO.inp -3.73767445 OK ( 0.39 sec) Cu2.inp -9.04996647 OK ( 0.30 sec) Cu2O.inp -12.32438778 OK ( 0.31 sec) Cu2S.inp -12.4221824 OK ( 0.33 sec) CuCl.inp -8.869718148 OK ( 0.33 sec) CuCN.inp -9.578391375 OK ( 0.31 sec) CuF.inp -8.449431919 OK ( 0.32 sec) CuH.inp -5.132478991 OK ( 0.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-m1 (20 of 374) done in 27.29 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.40 sec) ch2o_2.inp - OK ( 0.47 sec) ch2o_3.inp -6.465397793 OK ( 0.36 sec) ch2o_4.inp - OK ( 0.60 sec) ch2o_5.inp - OK ( 0.43 sec) ch2o_6.inp - OK ( 0.49 sec) ch2o_7.inp - OK ( 0.55 sec) ch2o_8.inp - OK ( 0.61 sec) ch2o_9.inp - OK ( 0.54 sec) si_kp.inp - OK ( 15.09 sec) si_smear.inp - OK ( 4.22 sec) SiC_virial.inp - OK ( 1.75 sec) SiC-stress.inp - OK ( 6.23 sec) ch2o_eeq.inp -7.844987821 OK ( 0.77 sec) ch2o_eloc.inp - OK ( 0.47 sec) ch2o_eper.inp - OK ( 0.67 sec) ch2o_ls1.inp -6.465159721 OK ( 0.35 sec) ch2o_ls2.inp - OK ( 0.97 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0 (21 of 374) done in 34.99 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.32 sec) MgCl2.inp -9.392185995 OK ( 0.28 sec) MgF.inp -4.613693406 OK ( 0.32 sec) MgF2.inp -8.645705675 OK ( 0.33 sec) MgH2.inp -1.912928207 OK ( 0.28 sec) MnF2.inp -10.55941379 OK ( 0.32 sec) MnO.inp -5.860765651 OK ( 0.32 sec) MnO2.inp -9.256742514 OK ( 0.34 sec) MnO3F.inp -16.68435911 OK ( 0.31 sec) MnO4-.inp -17.54195827 OK ( 0.33 sec) MnS.inp -5.927588246 OK ( 0.33 sec) MoCO6.inp -34.62984594 OK ( 0.32 sec) MoF3.inp -13.93667354 OK ( 0.30 sec) MoH.inp -2.594110357 OK ( 0.34 sec) MoO2.inp -8.770567595 OK ( 0.33 sec) MoO3.inp -12.15282653 OK ( 0.31 sec) N2.inp -5.781576296 OK ( 0.31 sec) N2H2.inp -6.878742352 OK ( 0.34 sec) N2H4.inp -8.019588617 OK ( 0.32 sec) N4.inp -11.52978573 OK ( 0.29 sec) Na2O.inp -4.168355281 OK ( 0.30 sec) Na2S.inp -4.200485931 OK ( 0.30 sec) Na3N.inp -4.296003567 OK ( 0.33 sec) Na3P.inp -3.615997302 OK ( 0.30 sec) NaCl.inp -4.748895885 OK ( 0.36 sec) NaF.inp -4.410575606 OK ( 0.44 sec) NaH.inp -1.020505637 OK ( 0.33 sec) NbF3.inp -13.47945414 OK ( 0.34 sec) NbO.inp -5.016625981 OK ( 0.34 sec) NbO2.inp -8.318356431 OK ( 0.31 sec) NbO2F.inp -12.24306143 OK ( 0.29 sec) NF3.inp -14.42165224 OK ( 0.37 sec) NH3.inp -4.573559477 OK ( 0.29 sec) NH4F.inp -9.002414998 OK ( 0.33 sec) NiCl2.inp -12.54409984 OK ( 0.29 sec) NiCO4.inp -25.45727309 OK ( 0.32 sec) NiF2.inp -11.72439306 OK ( 0.32 sec) NiF3.inp -15.6461536 OK ( 0.31 sec) NiO.inp -7.111157404 OK ( 0.32 sec) NiS.inp -7.175456346 OK ( 0.33 sec) OF2.inp -10.87932702 OK ( 0.32 sec) OsCO5.inp -30.07986306 OK ( 0.31 sec) OsO2.inp -9.598556425 OK ( 0.34 sec) OsO3.inp -12.96206395 OK ( 0.34 sec) OsO4.inp -16.31898419 OK ( 0.34 sec) OsOF5.inp -26.04980911 OK ( 0.33 sec) P2.inp -4.742227328 OK ( 0.31 sec) PbF3.inp -13.99270027 OK ( 0.29 sec) PbH4.inp -4.711782629 OK ( 0.32 sec) PbO.inp -5.619868994 OK ( 0.29 sec) PbO2.inp -8.79035177 OK ( 0.33 sec) PdCO4.inp -25.57081422 OK ( 0.32 sec) PdF.inp -7.938379429 OK ( 0.35 sec) PdO2.inp -10.44545656 OK ( 0.30 sec) PF3.inp -14.04568251 OK ( 0.33 sec) PF5.inp -21.83858772 OK ( 0.34 sec) PH3.inp -4.100332254 OK ( 0.33 sec) PLi3.inp -3.486077 OK ( 0.34 sec) PtCO4.inp -25.71682795 OK ( 0.36 sec) PtO.inp -7.355280342 OK ( 0.34 sec) PtO2.inp -10.64484082 OK ( 0.35 sec) RbF.inp -4.351287738 OK ( 0.32 sec) RbH.inp -1.004375511 OK ( 0.33 sec) RbO.inp -3.628295806 OK ( 0.29 sec) ReH.inp -3.282312806 OK ( 0.34 sec) ReO.inp -6.026263145 OK ( 0.33 sec) ReO2.inp -9.393111544 OK ( 0.36 sec) ReO3.inp -12.73387315 OK ( 0.34 sec) ReO3F.inp -16.77291174 OK ( 0.33 sec) RhF.inp -7.650334799 OK ( 0.33 sec) RhF4.inp -19.36967113 OK ( 0.36 sec) RhF6.inp -27.25185138 OK ( 0.35 sec) RhO.inp -6.979141996 OK ( 0.30 sec) RuCO5.inp -30.29811076 OK ( 0.34 sec) RuF.inp -7.062978907 OK ( 0.31 sec) RuO.inp -6.424292147 OK ( 0.34 sec) RuO2.inp -9.841781632 OK ( 0.32 sec) RuO4.inp -16.44658402 OK ( 0.32 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-m3 (22 of 374) done in 25.41 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.32 sec) Ag.inp -5315.691187 OK ( 0.47 sec) Al.inp -242.8152325 OK ( 0.38 sec) Am.inp -30427.7928 OK ( 0.44 sec) Ar.inp -526.6944468 OK ( 0.37 sec) As.inp -2260.822277 OK ( 0.44 sec) At.inp -21838.16713 OK ( 0.35 sec) Au.inp -19017.20379 OK ( 0.33 sec) Ba.inp -8135.267023 OK ( 0.34 sec) Be.inp -12.02866675 OK ( 0.34 sec) Bi.inp -21538.49206 OK ( 0.52 sec) B.inp -24.64299612 OK ( 0.44 sec) Bk.inp -29092.10294 OK ( 0.41 sec) Br.inp -2573.230345 OK ( 0.30 sec) Ca.inp -36.62434872 OK ( 0.32 sec) Cd.inp -4755.162251 OK ( 0.30 sec) Ce.inp -7580.953296 OK ( 0.35 sec) Cf.inp -32945.089 OK ( 0.34 sec) C.inp -37.80045348 OK ( 0.36 sec) Cl.inp -12.014422 OK ( 0.36 sec) Cm.inp -32145.5875 OK ( 0.32 sec) Co.inp -1380.064009 OK ( 0.42 sec) Cr.inp -1048.280115 OK ( 0.39 sec) Cs.inp -7783.852859 OK ( 0.41 sec) Cu.inp -1660.94758 OK ( 0.47 sec) Dy.inp -12424.35925 OK ( 0.43 sec) Er.inp -13365.37635 OK ( 0.40 sec) Es.inp -28975.41815 OK ( 0.34 sec) Eu.inp -11038.90094 OK ( 0.42 sec) Fe.inp -1269.185907 OK ( 0.34 sec) F.inp -24.15593024 OK ( 0.32 sec) Fm.inp -31274.34582 OK ( 0.40 sec) Fr.inp -24256.5335 OK ( 0.43 sec) Ga.inp -141.3051365 OK ( 0.35 sec) Gd.inp -10382.68767 OK ( 0.38 sec) Ge.inp -2076.605271 OK ( 0.42 sec) He.inp -2.855160426 OK ( 0.28 sec) Hf.inp -14315.15786 OK ( 0.32 sec) Hg.inp -18489.96942 OK ( 0.45 sec) H.inp -0.4576486485 OK ( 0.29 sec) Ho.inp -12061.46364 OK ( 0.40 sec) I.inp -6277.337938 OK ( 0.32 sec) In.inp -5742.002592 OK ( 0.39 sec) Ir.inp -16809.39285 OK ( 0.44 sec) K.inp -599.8947678 OK ( 0.27 sec) Kr.inp -1202.23854 OK ( 0.36 sec) La.inp -8907.178393 OK ( 0.38 sec) Li.inp -7.448964316 OK ( 0.28 sec) Lr.inp -33560.76145 OK ( 0.37 sec) Lu.inp -13847.75484 OK ( 0.34 sec) Md.inp -32034.92039 OK ( 0.37 sec) Mg.inp -199.838236 OK ( 0.26 sec) Mn.inp -1148.426746 OK ( 0.40 sec) Mo.inp -7.280764062 OK ( 0.34 sec) Na.inp -162.1643619 OK ( 0.51 sec) Nb.inp -3788.706945 OK ( 0.38 sec) Nd.inp -9285.360557 OK ( 0.43 sec) Ne.inp -128.7412924 OK ( 0.40 sec) Ni.inp -1507.584369 OK ( 0.59 sec) N.inp -54.32439274 OK ( 0.34 sec) No.inp -32781.06299 OK ( 0.36 sec) Np.inp -26324.22702 OK ( 0.32 sec) O.inp -74.91645222 OK ( 0.35 sec) Os.inp -16293.59374 OK ( 0.37 sec) Pa.inp -25009.63765 OK ( 0.36 sec) Pb.inp -19523.62004 OK ( 0.45 sec) Pd.inp -4937.941494 OK ( 0.48 sec) P.inp -341.0254221 OK ( 0.55 sec) Pm.inp -9651.249736 OK ( 0.42 sec) Po.inp -20670.5023 OK ( 0.35 sec) Pr.inp -8895.9693 OK ( 0.38 sec) Pt.inp -16995.85582 OK ( 0.34 sec) Pu.inp -27028.45989 OK ( 0.47 sec) Ra.inp -14723.1044 OK ( 0.36 sec) Rb.inp -2936.319637 OK ( 0.54 sec) Re.inp -15779.78313 OK ( 0.36 sec) Rh.inp -4682.99153 OK ( 0.34 sec) Rn.inp -21819.77638 OK ( 0.47 sec) Ru.inp -4438.88236 OK ( 0.42 sec) Sb.inp -6310.230408 OK ( 0.40 sec) Sc.inp -758.6652874 OK ( 0.38 sec) Se.inp -2401.12096 OK ( 0.42 sec) Si.inp -289.360567 OK ( 0.41 sec) S.inp -398.0932977 OK ( 0.42 sec) Sm.inp -10038.12256 OK ( 0.47 sec) Sn.inp -6019.814832 OK ( 0.42 sec) Sr.inp -3129.388219 OK ( 0.38 sec) Ta.inp -14795.4749 OK ( 0.42 sec) Tb.inp -11229.64912 OK ( 0.32 sec) Tc.inp -4206.714144 OK ( 0.32 sec) Te.inp -6614.277191 OK ( 0.42 sec) Th.inp -24362.66531 OK ( 0.45 sec) Ti.inp -849.0698698 OK ( 0.43 sec) Tl.inp -18964.98039 OK ( 0.36 sec) Tm.inp -12943.67323 OK ( 0.46 sec) U.inp -25598.13038 OK ( 0.53 sec) V.inp -941.6606751 OK ( 0.29 sec) W.inp -15283.01803 OK ( 0.41 sec) Xe.inp -5307.534782 OK ( 0.35 sec) Yb.inp -13395.79405 OK ( 0.37 sec) Y.inp -3333.557346 OK ( 0.34 sec) Zn.inp -1699.535304 OK ( 0.31 sec) Zr.inp -3536.662608 OK ( 0.37 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/ATOM/regtest-1 (23 of 374) done in 39.74 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.32 sec) S5.inp -16.27446853 OK ( 0.34 sec) SbCl6-.inp -29.94137833 OK ( 0.34 sec) SbF.inp -6.379006322 OK ( 0.34 sec) SbF3.inp -14.27170662 OK ( 0.32 sec) SbH3.inp -4.311311563 OK ( 0.33 sec) SbO2.inp -9.012729854 OK ( 0.36 sec) ScCl3.inp -14.14482158 OK ( 0.32 sec) ScF3.inp -12.9695743 OK ( 0.33 sec) ScH3.inp -3.007556259 OK ( 0.34 sec) ScO.inp -4.374475829 OK ( 0.37 sec) Se8.inp -26.18477064 OK ( 0.33 sec) SeH2.inp -4.339622909 OK ( 0.29 sec) SeO.inp -6.446075974 OK ( 0.32 sec) SeO2.inp -9.723109944 OK ( 0.34 sec) SF2.inp -10.90552871 OK ( 0.34 sec) SF4.inp -18.66519814 OK ( 0.34 sec) SF6.inp -26.38166868 OK ( 0.35 sec) SiCl4.inp -19.0830335 OK ( 0.31 sec) SiF4.inp -17.36211137 OK ( 0.33 sec) SiH4.inp -4.095031344 OK ( 0.31 sec) SiO2.inp -8.284352192 OK ( 0.35 sec) SiS2.inp -8.371990036 OK ( 0.31 sec) SnF3.inp -13.93960795 OK ( 0.30 sec) SnH4.inp -4.676043058 OK ( 0.35 sec) SnO.inp -5.572611669 OK ( 0.33 sec) SnO2.inp -8.759791868 OK ( 0.36 sec) SrF.inp -4.458069909 OK ( 0.32 sec) SrF2.inp -8.500002816 OK ( 0.31 sec) SrH2.inp -1.782507741 OK ( 0.31 sec) SrO.inp -3.941307304 OK ( 0.35 sec) SrS.inp -4.010532015 OK ( 0.31 sec) TaF.inp -5.709030875 OK ( 0.34 sec) TaF3.inp -13.60116457 OK ( 0.35 sec) TaO2F.inp -12.29335022 OK ( 0.37 sec) Tc2O7.inp -28.52672408 OK ( 0.32 sec) TcO.inp -5.891748033 OK ( 0.32 sec) TcO3F.inp -16.55213878 OK ( 0.34 sec) TeF3.inp -14.68730354 OK ( 0.32 sec) TeH2.inp -4.262667262 OK ( 0.30 sec) TeO.inp -6.30446823 OK ( 0.34 sec) TeO2.inp -9.559796494 OK ( 0.35 sec) TiCl4.inp -18.96727086 OK ( 0.29 sec) TiCO4.inp -23.06285992 OK ( 0.37 sec) TiF3.inp -13.48535363 OK ( 0.37 sec) TiF4.inp -17.50181446 OK ( 0.37 sec) TiH4.inp -4.039361046 OK ( 0.35 sec) TiO.inp -4.766038462 OK ( 0.37 sec) TiO2.inp -8.196609444 OK ( 0.34 sec) TiS2.inp -8.278087397 OK ( 0.37 sec) TlCl.inp -6.197776656 OK ( 0.35 sec) TlCl3.inp -14.73857272 OK ( 0.34 sec) TlH.inp -2.412520135 OK ( 0.34 sec) TlH3.inp -3.477675459 OK ( 0.36 sec) TlO.inp -5.05567113 OK ( 0.37 sec) VH5.inp -4.723625919 OK ( 0.37 sec) VO.inp -5.02348527 OK ( 0.37 sec) VOF3.inp -16.91659417 OK ( 0.39 sec) WCO6.inp -34.89602029 OK ( 0.39 sec) WF3.inp -14.2231714 OK ( 0.34 sec) WH.inp -2.875185233 OK ( 0.35 sec) WO.inp -5.716593969 OK ( 0.32 sec) WO2.inp -9.083343814 OK ( 0.28 sec) WO3.inp -12.47595054 OK ( 0.31 sec) XeF2.inp -11.66165246 OK ( 0.34 sec) XeF4.inp -19.41968132 OK ( 0.33 sec) XeOF4.inp -22.69838737 OK ( 0.34 sec) YF.inp -5.086907324 OK ( 0.35 sec) YF3.inp -12.98296312 OK ( 0.32 sec) YO.inp -4.448124159 OK ( 0.35 sec) ZnCl2.inp -9.468954219 OK ( 0.31 sec) ZnF2.inp -8.664635271 OK ( 0.30 sec) ZnH2.inp -2.045940206 OK ( 0.29 sec) ZnMe2.inp -8.387596065 OK ( 0.35 sec) ZrF.inp -5.413869626 OK ( 0.34 sec) ZrF3.inp -13.51472072 OK ( 0.30 sec) ZrO.inp -4.814646247 OK ( 0.30 sec) ZrO2.inp -8.204712147 OK ( 0.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/xTB/regtest-gfn0-m4 (24 of 374) done in 26.14 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 0.95 sec) H2O_pao_exp.inp -17.20270083 OK ( 3.87 sec) H2O_pao_fock.inp -17.20270081 OK ( 9.11 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 20.04 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.68 sec) H2O_pao_gth.inp -17.20268475 OK ( 8.71 sec) H2O_pao_equi.inp -17.20270084 OK ( 4.27 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.83 sec) H2O_pao_exp_cluster_MD.inp -17.20257874 OK ( 8.56 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 2.00 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 2.98 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 7.52 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.34 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.20 sec) H2O_ref2.inp -17.20282238 OK ( 1.16 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.06 sec) H2O_pao_check_grad.inp - OK ( 5.34 sec) H2O_pao_mixing.inp -17.20469795 OK ( 7.30 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.23 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-pao-2 (25 of 374) done in 89.14 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.27 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.13 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.19 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.71 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.72 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.32 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.35 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.45 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.37 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.56 sec) uo2_nvt.inp -14.81239534 OK ( 0.48 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.67 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.39 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.70 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.66 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.69 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.27 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.35 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.31 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.33 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.32 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.52 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.88 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.41 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.33 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.30 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.29 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.39 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.44 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.43 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.35 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.35 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.35 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.35 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.43 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.68 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.54 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.81 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.99 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.47 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 4.66 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 2.01 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.10 sec) UO2-4x4x4-core-forces.inp 6.468059e-12 OK ( 0.96 sec) UO2-4x4x4-core-shell-debug.inp 1.352567e-05 OK ( 1.51 sec) UO2-4x4x4-shell-forces.inp 4.55044e-12 OK ( 0.94 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.06 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.41 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.53 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.36 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.44 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.44 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.43 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.44 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/Fist/regtest-7-1 (26 of 374) done in 71.85 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.85 sec) H2O-6.inp -17.14603642 OK ( 0.52 sec) H2-geo-1.inp -0.5853180852 OK ( 0.63 sec) H2-geo-2.inp -1.123652437 OK ( 1.37 sec) H2-geo-3.inp -1.123645498 OK ( 1.04 sec) H2-geo-4.inp -1.091085736 OK ( 2.62 sec) H2-geo-5.inp -1.151548651 OK ( 8.07 sec) Cu.inp -64.51883503 OK ( 0.65 sec) H2O-debug-1.inp -8.120845918 OK ( 1.21 sec) H2O-debug-2.inp -16.00183627 OK ( 0.74 sec) H2O-debug-3.inp -15.74262975 OK ( 0.63 sec) H2O-debug-4.inp -15.74262975 OK ( 0.75 sec) H2O-debug-5.inp -0.5351298661 OK ( 3.77 sec) H2O-debug-6.inp -0.5351259941 OK ( 6.09 sec) H2O-debug-7.inp -34.0112205 OK ( 5.50 sec) H2O-debug-8.inp -0.4829712308 OK ( 3.37 sec) C2H4-meta.inp -14.34745108 OK ( 0.97 sec) test-pdb.inp -115.7799696 OK ( 1.82 sec) H2O+SC.inp - OK ( 1.22 sec) spin_restraint.inp -4.638751144 OK ( 2.43 sec) H2O-meta_g.inp -17.16168354 OK ( 2.83 sec) H2O-meta_hydro.inp -77.65379786 OK ( 2.38 sec) H2O-7.inp -17.14737299 OK ( 1.17 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.04 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 1.07 sec) H2O_wavelet_XZ.inp -16.59433277 OK ( 23.59 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.94 sec) H2O-8.inp -16.99998002 OK ( 1.02 sec) H2O-9.inp -17.16151289 OK ( 4.09 sec) H.inp -0.4034550831 OK ( 0.84 sec) basis_none_1.inp -17.10979009 OK ( 5.26 sec) basis_none_2.inp -17.1109803 OK ( 1.77 sec) cell-1.inp -21.04955836 OK ( 0.78 sec) cell-2.inp -21.04965587 OK ( 0.80 sec) He3_multi_ddapc.inp -7.583748826 OK ( 1.53 sec) N.inp -9.66927782 OK ( 0.64 sec) N_notfixedMM.inp -9.660800479 OK ( 0.62 sec) h2o-otdiag.inp -17.09951347 OK ( 1.41 sec) h2o-diag.inp -16.10105776 OK ( 0.55 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.90 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 1.61 sec) H2O-extpot.inp -17.14000272 OK ( 1.55 sec) H-extpot.inp 0.3675831492 OK ( 0.63 sec) H2O-analytic_vee.inp -17.16508983 OK ( 2.16 sec) H2O-read_cube.inp -17.16506959 OK ( 2.14 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.98 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.22 sec) H2O-gapw.inp -17.13880432 OK ( 1.21 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-gpw-4 (27 of 374) done in 109.99 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 1.82 sec) h2o_dip13.inp 0.1490383186 OK ( 2.48 sec) h2o_dip13b.inp 0.1516718316 OK ( 4.99 sec) h2o_dip13c.inp 0.1686271948 OK ( 5.40 sec) h2o_dip14.inp 0.8157458231 OK ( 4.05 sec) h2o_dip15.inp 0.1769969798 OK ( 4.75 sec) h2o_dip15b.inp 0.1532607085 OK ( 3.86 sec) h2o_dip16.inp 0.1571280934 OK ( 2.30 sec) h2o_dip16b.inp 0.1312796511 OK ( 4.99 sec) h2o_dip17.inp 0.1057796724 WRONG RESULT ( 3.43 sec) h2o_dip18.inp 0.1642328389 OK ( 3.17 sec) h2o_dip19.inp 0.1320255428 WRONG RESULT ( 5.44 sec) h2o_dip20.inp 0.2606203972 OK ( 2.65 sec) h2o_dip21.inp 0.176823912 OK ( 2.04 sec) h2o_dip22.inp 0.1351890575 WRONG RESULT ( 3.38 sec) h2o_dip23.inp 0.2926687791 OK ( 2.64 sec) h2o_dip24.inp 0.1434305589 OK ( 3.20 sec) h2o_dip25.inp 0.1490383186 OK ( 2.43 sec) h2o_dip26.inp 0.8571829439 OK ( 7.94 sec) h2o_dip27.inp 0.8535842331 OK ( 5.45 sec) h2o_dip28.inp 0.8448106301 OK ( 8.31 sec) h2o_dip32.inp 0.7482232589 OK ( 4.64 sec) h2o_dip35.inp 0.1542777115 WRONG RESULT ( 2.71 sec) h2o_dip36.inp 0.1522355684 WRONG RESULT ( 4.47 sec) h2o_dip37.inp 0.1477315732 OK ( 5.68 sec) h2o_dip38.inp -0.1578915708 OK ( 11.87 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-5 (28 of 374) done in 114.09 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 3.05 sec) h2o_check2.inp 5.8e-07 OK ( 4.58 sec) h2o_dip40.inp - OK ( 3.39 sec) h2o_dip41.inp - OK ( 2.96 sec) h2o_dip42.inp - OK ( 3.28 sec) h2o_dip43.inp - OK ( 2.97 sec) ch2o_dip44.inp - OK ( 2.60 sec) ch2o_dip45.inp - OK ( 2.56 sec) ch2o_dip46.inp - RUNTIME FAIL ( 9.85 sec) ch2o_dip47.inp - RUNTIME FAIL ( 6.97 sec) h2o_xc_dip40.inp - OK ( 2.83 sec) h2o_xc_dip41.inp - OK ( 3.36 sec) h2o_xc_dip42.inp - OK ( 3.43 sec) h2o_xc_dip43.inp - OK ( 3.04 sec) ch2o_xc_dip44.inp - OK ( 3.50 sec) ch2o_xc_dip45.inp - OK ( 5.23 sec) ch2o_xc_dip46.inp - RUNTIME FAIL ( 9.36 sec) ch2o_xc_dip47.inp - OK ( 6.12 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-6 (29 of 374) done in 79.09 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917981 WRONG RESULT ( 5.93 sec) h2o_f22.inp -17.20665986 WRONG RESULT ( 7.33 sec) h2o_f23.inp -16.71311284 WRONG RESULT ( 8.51 sec) h2o_f24.inp -17.2066188 WRONG RESULT ( 10.84 sec) h2o_f26.inp -16.76030811 WRONG RESULT ( 7.13 sec) h2o_f27.inp -16.76181159 WRONG RESULT ( 9.95 sec) h2o_f28.inp -16.7437174 WRONG RESULT ( 7.38 sec) h2o_f29.inp -17.20898821 WRONG RESULT ( 5.44 sec) h2o_f30.inp -17.20340628 OK ( 10.92 sec) h2o_f31.inp -17.21363178 WRONG RESULT ( 9.09 sec) h2o_f32.inp -17.21067863 OK ( 8.48 sec) h2o_f33.inp -16.75717078 OK ( 8.40 sec) h2o_f34.inp -16.75710416 OK ( 8.53 sec) h2o_f35.inp -16.75717078 OK ( 7.91 sec) h2o_f36.inp -16.6827279 OK ( 6.94 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3 (30 of 374) done in 122.77 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 2.41 sec) test02.inp 1.02127 WRONG RESULT ( 4.32 sec) test03.inp 1.01791 WRONG RESULT ( 4.31 sec) test04.inp 1.02641 OK ( 5.85 sec) test05.inp 1.01974 OK ( 7.18 sec) test06.inp 1.02196 WRONG RESULT ( 8.76 sec) test07.inp 1.01792 OK ( 4.64 sec) test08.inp 1.0312 OK ( 6.74 sec) test09.inp 1.01371 OK ( 6.70 sec) test10.inp 0.997064 OK ( 4.88 sec) test11.inp 1.05541 OK ( 6.67 sec) test12.inp 1.05058 OK ( 5.37 sec) test13.inp 1.05541 OK ( 4.69 sec) test14.inp 1.05058 OK ( 3.33 sec) test15.inp 1.09231 OK ( 7.74 sec) test16.inp 1.06366 WRONG RESULT ( 5.91 sec) test17.inp 1.70669 OK ( 3.68 sec) test18.inp 1.6967 OK ( 4.30 sec) test19.inp 1.21034 OK ( 4.76 sec) test20.inp 1.20979 WRONG RESULT ( 4.05 sec) test21.inp 1.05522 OK ( 5.32 sec) test22.inp 1.09127 WRONG RESULT ( 5.76 sec) test23.inp 1.09296 OK ( 5.57 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-4 (31 of 374) done in 122.95 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 4.89 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 5.86 sec) ch2o_gapw_t3.inp 51.38646762 WRONG RESULT ( 7.74 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 8.44 sec) h2o_gapw_t5.inp 10.73255914 OK ( 3.95 sec) h2o_gapw_t6.inp 15.47954145 OK ( 5.20 sec) h2o_gapw_t7.inp 9.990339901 OK ( 9.89 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 4.05 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 6.46 sec) ch2o_gapw_xc_t3.inp 51.40340558 WRONG RESULT ( 9.25 sec) ch2o_gapw_xc_t4.inp 50.98708911 WRONG RESULT ( 8.92 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 3.97 sec) h2o_gapw_xc_t6.inp 9.937815357 OK ( 9.17 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-7 (32 of 374) done in 87.80 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw h2o_f01.inp 0.138356 OK ( 4.31 sec) h2o_f01_coulomb_only.inp 1.01128 OK ( 1.73 sec) h2o_f01_pbe_gapwxc.inp 0.138361 OK ( 3.83 sec) h2o_f01_pbe.inp 0.14115 OK ( 4.20 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 4.40 sec) h2o_t01.inp - OK ( 2.89 sec) h2o_t02.inp - OK ( 5.74 sec) h2o_t03.inp - RUNTIME FAIL ( 7.29 sec) h2o_t04.inp - RUNTIME FAIL ( 8.33 sec) h2o_t05.inp - OK ( 6.89 sec) h2o_t06.inp - OK ( 7.10 sec) h2o_t07.inp - OK ( 10.26 sec) h2o_t08.inp - RUNTIME FAIL ( 12.72 sec) h2o_t09.inp - OK ( 5.39 sec) h2o_t10.inp - OK ( 7.56 sec) h2o_t11.inp - OK ( 8.57 sec) h2o_t12.inp - RUNTIME FAIL ( 9.54 sec) bnt1.inp - OK ( 3.50 sec) bnt2.inp - OK ( 3.71 sec) bnt3.inp - OK ( 3.44 sec) ft1.inp - RUNTIME FAIL ( 7.48 sec) ft2.inp - RUNTIME FAIL ( 7.14 sec) ft3.inp - RUNTIME FAIL ( 9.54 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw (33 of 374) done in 145.57 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx H2O-hfx-1.inp -75.88260234 WRONG RESULT ( 1.17 sec) H2O-hfx-2.inp -75.88352555 WRONG RESULT ( 1.13 sec) H2O-hfx-3.inp -75.94827535 WRONG RESULT ( 1.23 sec) CH-hfx-md.inp -38.2644059 WRONG RESULT ( 3.39 sec) CH-hfx-md-2.inp -38.26470438 WRONG RESULT ( 3.12 sec) H2O_pw.inp -3.790934234 WRONG RESULT ( 3.75 sec) H2O_pw_a.inp -3.859607725 OK ( 3.79 sec) H2O_pw_b.inp -1.922514227 OK ( 3.54 sec) 4H2O-disk.inp -303.0071535 WRONG RESULT ( 7.25 sec) 4H2O-mix-disk-ram.inp -303.005252 WRONG RESULT ( 7.26 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.004213 WRONG RESULT ( 15.39 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 1.82 sec) H2-hfx-emd.inp -0.7669356591 OK ( 3.04 sec) H2O-hfx-emd.inp -16.87577172 WRONG RESULT ( 10.37 sec) H2O-hfx-emd-restart.inp -16.87598585 WRONG RESULT ( 7.94 sec) H2O-hfx-emd-ngs.inp -15.81907935 WRONG RESULT ( 6.31 sec) H2O-hfx-atprop.inp -16.95511718 WRONG RESULT ( 1.47 sec) H2O-hfx-ls-emd.inp -16.83998615 WRONG RESULT ( 6.60 sec) H2O-hfx-ls-rtp.inp -16.83978585 WRONG RESULT ( 3.26 sec) H2O-hfx-ls-rtp-bch.inp -16.83979938 WRONG RESULT ( 3.24 sec) H2O-hfx-ls-emd-bch.inp -16.83981201 WRONG RESULT ( 5.65 sec) H2O-hfx-ls-emd-ngs.inp -16.78921948 WRONG RESULT ( 7.31 sec) H2-full.inp -8.52229988 WRONG RESULT ( 4.12 sec) H2-ADMM-full.inp -8.855712553 OK ( 4.82 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx (34 of 374) done in 116.96 sec Got more than 50 errors, aborting... ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hf-3c/h2o.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-09, 'ref': -75.25508026988598} Difference too large: 4.60e-06 > 1e-09, value: -75.2547339468015. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-rpa-sigma/RPA_SIGMA_H2O_clenshaw.inp.out Spec: {'matcher': 'M011', 'tol': 1e-09, 'ref': -17.192268141449258} Difference too large: 1.23e-06 > 1e-09, value: -17.192247074660465. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-rpa-sigma/RPA_SIGMA_H2O_minimax.inp.out Spec: {'matcher': 'M011', 'tol': 1e-09, 'ref': -17.190139749033445} Difference too large: 4.83e-06 > 1e-09, value: -17.190056781671483. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-rpa-sigma/RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp.out Spec: {'matcher': 'M011', 'tol': 1e-09, 'ref': -17.19013974903345} Difference too large: 7.19e-07 > 1e-09, value: -17.190127391958477. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-5/h2o_dip17.inp.out Spec: {'matcher': 'M086', 'tol': 1e-08, 'ref': 0.105779050446} Difference too large: 5.88e-06 > 1e-08, value: 0.105779672376. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-5/h2o_dip19.inp.out Spec: {'matcher': 'M086', 'tol': 1e-08, 'ref': 0.132011222619} Difference too large: 1.08e-04 > 1e-08, value: 0.13202554275. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-5/h2o_dip22.inp.out Spec: {'matcher': 'M086', 'tol': 1e-08, 'ref': 0.135209164224} Difference too large: 1.49e-04 > 1e-08, value: 0.135189057488. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-5/h2o_dip35.inp.out Spec: {'matcher': 'M086', 'tol': 1e-05, 'ref': 0.1522249946} Difference too large: 1.35e-02 > 1e-05, value: 0.154277711499. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-5/h2o_dip36.inp.out Spec: {'matcher': 'M086', 'tol': 1e-05, 'ref': 0.15222507823} Difference too large: 6.89e-05 > 1e-05, value: 0.152235568358. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-6/ch2o_dip46.inp.out State Exc. energy (eV) Convergence (eV) 1 3.9147012 -4.5078E-04 3 0.1 1.6566E-05 0 State Exc. energy (eV) Convergence (eV) 1 3.9146954 -5.7582E-06 4 0.1 2.1161E-07 0 State Exc. energy (eV) Convergence (eV) 1 3.9146954 -7.0990E-09 5 0.1 2.6088E-10 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 5 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 3.91470 4.1887E-07 1.4424E-07 6.0008E-07 5.33580E-14 TDDFPT : CheckSum = 0.143862E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 3.91470 eV 6 7 0.998418 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - Natural Orbital analysis - ------------------------------------------------------------------------------- STATE NR. 1 3.91470 eV Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99973 Sum Eigv: 0.99973 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 3.91470 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1438624162 Total Energy [Hartree] -22.7383222866 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.738322286609336 DEBUG|========================= DIPOLE MOMENTS ================================ DEBUG| Coordinate D(numerical) D(analytical) Difference Error [%] DEBUG| x skipped 0.00037425 DEBUG| y skipped -0.00008712 DEBUG| z -0.85345508 -0.87346934 -0.200E-01 2.291 DEBUG|========================================================================= DIPOLE : CheckSum = -0.873182211519E+00 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical dipoles has been * * \___/ detected. Check the implementation of the analytical dipole * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:479 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 0000115EE5033330 Unknown Unknown Unknown libc.so.6 0000115EE508CB2C pthread_kill Unknown Unknown libc.so.6 0000115EE503327E gsignal Unknown Unknown libc.so.6 0000115EE50168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D3AF7F cp2k_debug_energy 479 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 0000115EE50181CA Unknown Unknown Unknown libc.so.6 0000115EE501828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-6/ch2o_dip47.inp.out State Exc. energy (eV) Convergence (eV) 1 9.4313607 -1.8392E-03 3 0.1 6.7588E-05 0 State Exc. energy (eV) Convergence (eV) 1 9.4313519 -8.8616E-06 4 0.1 3.2566E-07 0 State Exc. energy (eV) Convergence (eV) 1 9.4313518 -4.4987E-08 5 0.1 1.6532E-09 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 5 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 9.43135 -4.7421E-01 -3.1375E-10 -2.6374E-07 5.19604E-02 TDDFPT : CheckSum = 0.346596E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 9.43135 eV 4 5 0.999021 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - Natural Orbital analysis - ------------------------------------------------------------------------------- STATE NR. 1 9.43135 eV Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99952 Sum Eigv: 0.99952 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 9.43135 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.3465958167 Total Energy [Hartree] -16.8941617824 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -16.894161782390107 DEBUG|========================= DIPOLE MOMENTS ================================ DEBUG| Coordinate D(numerical) D(analytical) Difference Error [%] DEBUG| x skipped 0.00026001 DEBUG| y skipped -0.11575724 DEBUG| z -0.17000607 -0.14789657 0.221E-01 -14.949 DEBUG|========================================================================= DIPOLE : CheckSum = -0.263393800168E+00 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical dipoles has been * * \___/ detected. Check the implementation of the analytical dipole * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:479 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 00000FC762233330 Unknown Unknown Unknown libc.so.6 00000FC76228CB2C pthread_kill Unknown Unknown libc.so.6 00000FC76223327E gsignal Unknown Unknown libc.so.6 00000FC7622168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D3AF7F cp2k_debug_energy 479 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 00000FC7622181CA Unknown Unknown Unknown libc.so.6 00000FC76221828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-6/ch2o_xc_dip46.inp.out State Exc. energy (eV) Convergence (eV) 1 3.9608280 -4.8551E-05 4 0.1 1.7842E-06 0 State Exc. energy (eV) Convergence (eV) 1 3.9608260 -1.9678E-06 5 0.1 7.2315E-08 0 State Exc. energy (eV) Convergence (eV) 1 3.9608260 -2.2115E-08 6 0.1 8.1271E-10 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 6 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 3.96083 -7.9535E-05 -8.1047E-04 -3.8543E-03 1.50590E-06 TDDFPT : CheckSum = 0.145558E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 3.96083 eV 6 7 0.998466 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - Natural Orbital analysis - ------------------------------------------------------------------------------- STATE NR. 1 3.96083 eV Particle-Hole state: 1 Spin:1 Eigenvalue: 0.99974 Sum Eigv: 0.99974 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 3.96083 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1455576827 Total Energy [Hartree] -22.7452036876 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.745203687642402 DEBUG|========================= DIPOLE MOMENTS ================================ DEBUG| Coordinate D(numerical) D(analytical) Difference Error [%] DEBUG| x skipped 0.00035424 DEBUG| y skipped 0.00021520 DEBUG| z -0.87090064 -0.86715572 0.374E-02 -0.432 DEBUG|========================================================================= DIPOLE : CheckSum = -0.866586282695E+00 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical dipoles has been * * \___/ detected. Check the implementation of the analytical dipole * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:479 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 000012AF89033330 Unknown Unknown Unknown libc.so.6 000012AF8908CB2C pthread_kill Unknown Unknown libc.so.6 000012AF8903327E gsignal Unknown Unknown libc.so.6 000012AF890168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D3AF7F cp2k_debug_energy 479 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 000012AF890181CA Unknown Unknown Unknown libc.so.6 000012AF8901828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f21.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -17.18917902766572} Difference too large: 4.54e-08 > 5e-11, value: -17.18917980872063. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f22.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -17.20665851512851} Difference too large: 7.84e-08 > 5e-11, value: -17.20665986385982. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f23.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-11, 'ref': -16.71305486189607} Difference too large: 3.47e-06 > 1e-11, value: -16.71311283923398. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f24.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-11, 'ref': -17.20659624551764} Difference too large: 1.31e-06 > 1e-11, value: -17.20661880390436. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f26.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -16.75786293655539} Difference too large: 1.46e-04 > 5e-11, value: -16.76030810949609. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f27.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -16.75663934879697} Difference too large: 3.09e-04 > 5e-11, value: -16.76181158996107. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f28.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -16.74272726322907} Difference too large: 5.91e-05 > 5e-11, value: -16.74371739559756. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f29.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -17.20900690890817} Difference too large: 1.09e-06 > 5e-11, value: -17.20898820906825. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-3/h2o_f31.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -17.21362922338148} Difference too large: 1.48e-07 > 5e-11, value: -17.21363177503915. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-4/test02.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.02132} Difference too large: 4.90e-05 > 5e-06, value: 1.02127. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-4/test03.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.02132} Difference too large: 3.34e-03 > 5e-06, value: 1.01791. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-4/test06.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.02171} Difference too large: 2.45e-04 > 5e-06, value: 1.02196. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-4/test16.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.06367} Difference too large: 9.40e-06 > 5e-06, value: 1.06366. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-4/test20.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.20983} Difference too large: 3.31e-05 > 5e-06, value: 1.20979. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-4/test22.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.09138} Difference too large: 1.01e-04 > 5e-06, value: 1.09127. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-7/ch2o_gapw_t3.inp.out Spec: {'matcher': 'M087', 'tol': 1e-05, 'ref': 51.4019909196} Difference too large: 3.02e-04 > 1e-05, value: 51.3864676178. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-7/ch2o_gapw_xc_t3.inp.out Spec: {'matcher': 'M087', 'tol': 1e-05, 'ref': 51.3981803741} Difference too large: 1.02e-04 > 1e-05, value: 51.4034055761. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-debug-7/ch2o_gapw_xc_t4.inp.out Spec: {'matcher': 'M087', 'tol': 1e-05, 'ref': 50.958864864} Difference too large: 5.54e-04 > 1e-05, value: 50.9870891093. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw/h2o_t03.inp.out TDDFPT| Number of Davidson iterations 50 TDDFPT| Davidson iteration convergence 0.367E-08 TDDFPT| Max. number of Krylov space vectors 5000 TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total TDDFPT| 1 23 4 19 23 ------------------------------------------------------------------------------- - TDDFPT Initial Guess - ------------------------------------------------------------------------------- State Occupied -> Virtual Excitation number orbital orbital energy (eV) ------------------------------------------------------------------------------- 1 4 5 10.94851 Number of active states: 76 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.0 2.8311E-15 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 1 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 10.94851 -4.8748E-01 3.7748E-09 2.3528E-10 6.37410E-02 TDDFPT : CheckSum = 0.402350E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 10.94851 eV 4 5 1.000000 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 10.94851 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.4023502569 Total Energy [Hartree] -16.8548165872 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -16.854816587239732 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -16.85465696 -16.85481659 -0.07981205 -0.11267716 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.07981205 -0.11267716 -0.03286511 -29.17 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical forces has been * * \___/ detected. Check the implementation of the analytical force * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:375 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 00000F61EE833330 Unknown Unknown Unknown libc.so.6 00000F61EE88CB2C pthread_kill Unknown Unknown libc.so.6 00000F61EE83327E gsignal Unknown Unknown libc.so.6 00000F61EE8168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D38601 cp2k_debug_energy 375 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 00000F61EE8181CA Unknown Unknown Unknown libc.so.6 00000F61EE81828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw/h2o_t04.inp.out ------------------------------------------------------------------------------- - TDDFPT Initial Guess - ------------------------------------------------------------------------------- State Occupied -> Virtual Excitation number orbital orbital energy (eV) ------------------------------------------------------------------------------- 1 4 5 10.94851 Number of active states: 76 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.0 4.6158E-01 0 2 0.0 5.3126E-03 0 3 0.0 3.1776E-05 0 4 0.0 6.7595E-07 0 5 0.0 4.6905E-09 0 6 0.0 8.2719E-11 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 6 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 -1.75712 -5.0357E-01 -2.8515E-10 2.3300E-10 -1.09162E-02 TDDFPT : CheckSum = 0.645729E-01 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 -1.75712 eV 4 5 0.998629 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy -1.75712 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] -0.0645728925 Total Energy [Hartree] -17.3217397489 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.321739748883054 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -17.32199240 -17.32173975 0.12632420 0.07197159 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z 0.12632420 0.07197159 -0.05435261 75.52 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical forces has been * * \___/ detected. Check the implementation of the analytical force * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:375 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 000012EDD0633330 Unknown Unknown Unknown libc.so.6 000012EDD068CB2C pthread_kill Unknown Unknown libc.so.6 000012EDD063327E gsignal Unknown Unknown libc.so.6 000012EDD06168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D38601 cp2k_debug_energy 375 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 000012EDD06181CA Unknown Unknown Unknown libc.so.6 000012EDD061828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw/h2o_t08.inp.out TDDFPT| 1 23 4 19 23 ------------------------------------------------------------------------------- - TDDFPT Initial Guess - ------------------------------------------------------------------------------- State Occupied -> Virtual Excitation number orbital orbital energy (eV) ------------------------------------------------------------------------------- 1 4 5 11.41033 Number of active states: 76 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.1 7.4556E-02 0 2 0.1 1.7102E-03 0 3 0.1 3.8980E-05 0 4 0.1 8.7715E-08 0 5 0.1 8.8954E-11 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 5 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 9.33394 5.1618E-01 -6.6817E-11 -4.1853E-09 6.09295E-02 TDDFPT : CheckSum = 0.343016E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 9.33394 eV 4 5 0.999182 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 9.33394 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.3430161677 Total Energy [Hartree] -16.9084457046 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -16.908445704580426 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -16.90805944 -16.90844570 -0.19313404 -0.19178612 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.19313404 -0.19178612 0.00134792 0.70 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical forces has been * * \___/ detected. Check the implementation of the analytical force * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:375 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 00001340B7433330 Unknown Unknown Unknown libc.so.6 00001340B748CB2C pthread_kill Unknown Unknown libc.so.6 00001340B743327E gsignal Unknown Unknown libc.so.6 00001340B74168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D38601 cp2k_debug_energy 375 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 00001340B74181CA Unknown Unknown Unknown libc.so.6 00001340B741828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw/h2o_t12.inp.out ------------------------------------------------------------------------------- - TDDFPT Initial Guess - ------------------------------------------------------------------------------- State Occupied -> Virtual Excitation number orbital orbital energy (eV) ------------------------------------------------------------------------------- 1 4 5 11.54277 Number of active states: 76 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.1 1.0223E-01 0 2 0.1 3.5707E-03 0 3 0.1 9.6628E-06 0 4 0.1 9.0459E-08 0 5 0.1 7.5886E-09 0 6 0.1 2.7966E-10 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 6 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 3 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 8.66349 0.0000E+00 0.0000E+00 0.0000E+00 0.00000E+00 TDDFPT : CheckSum = 0.318378E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 8.66349 eV 4 5 0.997645 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 8.66349 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.3183775619 Total Energy [Hartree] -16.9313049457 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -16.931304945723578 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -16.93131070 -16.93130495 0.00287561 -0.19218999 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z 0.00287561 -0.19218999 -0.19506561 -101.50 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical forces has been * * \___/ detected. Check the implementation of the analytical force * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:375 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 000013B9B3033330 Unknown Unknown Unknown libc.so.6 000013B9B308CB2C pthread_kill Unknown Unknown libc.so.6 000013B9B303327E gsignal Unknown Unknown libc.so.6 000013B9B30168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D38601 cp2k_debug_energy 375 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 000013B9B30181CA Unknown Unknown Unknown libc.so.6 000013B9B301828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw/ft1.inp.out Step Time Convergence Conv. states ------------------------------------------------------------------------------- *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 1 0.1 9.0266E-02 0 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 2 0.1 1.9444E-03 0 3 0.1 3.8357E-05 0 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 4 0.1 6.5090E-07 0 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 5 0.1 3.0115E-09 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 5 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 4.11268 6.0642E-04 -2.3756E-04 -1.1150E-06 4.27402E-08 TDDFPT : CheckSum = 0.151138E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 4.11268 eV 6 7 0.998175 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 4.11268 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1511383910 Total Energy [Hartree] -22.7677271369 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.767727136854525 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -22.76748094 -22.76772714 -0.12309978 -0.16745754 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.12309978 -0.16745754 -0.04435776 -26.49 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical forces has been * * \___/ detected. Check the implementation of the analytical force * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:375 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 00000E872D833330 Unknown Unknown Unknown libc.so.6 00000E872D88CB2C pthread_kill Unknown Unknown libc.so.6 00000E872D83327E gsignal Unknown Unknown libc.so.6 00000E872D8168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D38601 cp2k_debug_energy 375 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 00000E872D8181CA Unknown Unknown Unknown libc.so.6 00000E872D81828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw/ft2.inp.out TDDFPT| 1 36 6 30 36 ------------------------------------------------------------------------------- - TDDFPT Initial Guess - ------------------------------------------------------------------------------- State Occupied -> Virtual Excitation number orbital orbital energy (eV) ------------------------------------------------------------------------------- 1 6 7 6.56763 Number of active states: 180 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.1 9.1331E-02 0 2 0.1 1.9757E-03 0 3 0.1 3.8360E-05 0 4 0.1 6.6386E-07 0 5 0.1 2.6335E-09 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 5 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 4.02756 -1.3528E-10 -1.9681E-10 -2.4508E-13 5.62812E-21 TDDFPT : CheckSum = 0.148010E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 4.02756 eV 6 7 0.998297 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 4.02756 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1480101901 Total Energy [Hartree] -22.7135836632 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.713583663161089 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -22.71329892 -22.71358366 -0.14237375 -0.12202302 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.14237375 -0.12202302 0.02035072 16.68 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical forces has been * * \___/ detected. Check the implementation of the analytical force * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:375 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 00000D8C5B633330 Unknown Unknown Unknown libc.so.6 00000D8C5B68CB2C pthread_kill Unknown Unknown libc.so.6 00000D8C5B63327E gsignal Unknown Unknown libc.so.6 00000D8C5B6168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D38601 cp2k_debug_energy 375 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 00000D8C5B6181CA Unknown Unknown Unknown libc.so.6 00000D8C5B61828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-tddfpt-force-gapw/ft3.inp.out TDDFPT| 1 36 6 30 36 ------------------------------------------------------------------------------- - TDDFPT Initial Guess - ------------------------------------------------------------------------------- State Occupied -> Virtual Excitation number orbital orbital energy (eV) ------------------------------------------------------------------------------- 1 6 7 6.58492 Number of active states: 180 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.1 9.1230E-02 0 2 0.1 1.7883E-03 0 3 0.1 3.1195E-05 0 4 0.1 5.6026E-07 0 5 0.1 1.2426E-09 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 5 iteration(s) ------------------------------------------------------------------------------- R-TDDFPT states of multiplicity 1 Transition dipoles calculated using velocity formulation State Excitation Transition dipole (a.u.) Oscillator number energy (eV) x y z strength (a.u.) ------------------------------------------------------------------------ TDDFPT| 1 4.05291 1.7876E-06 4.9974E-07 -2.2030E-06 8.23975E-13 TDDFPT : CheckSum = 0.148942E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 4.05291 eV 6 7 0.998317 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 4.05291 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1489418547 Total Energy [Hartree] -22.7353577666 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.735357766591118 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -22.73506492 -22.73535777 -0.14642379 -0.14795649 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.14642379 -0.14795649 -0.00153269 -1.04 ******************************************************************************* * ___ * * / \ * * [ABORT] A mismatch between analytical and numerical forces has been * * \___/ detected. Check the implementation of the analytical force * * | calculation * * O/| * * /| | * * / \ cp2k_debug.F:375 * ******************************************************************************* ===== Routine Calling Stack ===== 1 CP2K forrtl: error (76): Abort trap signal Image PC Routine Line Source libc.so.6 00001134B7233330 Unknown Unknown Unknown libc.so.6 00001134B728CB2C pthread_kill Unknown Unknown libc.so.6 00001134B723327E gsignal Unknown Unknown libc.so.6 00001134B72168FF abort Unknown Unknown cp2k.ssmp 000000000041FA99 Unknown Unknown Unknown cp2k.ssmp 0000000003561879 mp_abort 1272 message_passing.F cp2k.ssmp 00000000034F1162 cp_abort_handler 73 cp_error_handling.F cp2k.ssmp 0000000003595407 cp_abort 76 base_hooks.F cp2k.ssmp 000000000359566B Unknown Unknown Unknown cp2k.ssmp 0000000000D38601 cp2k_debug_energy 375 cp2k_debug.F cp2k.ssmp 000000000043AAC3 cp2k_run 373 cp2k_runs.F cp2k.ssmp 0000000000440B38 run_input 928 cp2k_runs.F cp2k.ssmp 00000000004281AF cp2k 379 cp2k.F cp2k.ssmp 00000000004256CD Unknown Unknown Unknown libc.so.6 00001134B72181CA Unknown Unknown Unknown libc.so.6 00001134B721828B __libc_start_main Unknown Unknown cp2k.ssmp 00000000004255E5 Unknown Unknown Unknown Runtime failure with code -6. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-1.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-14, 'ref': -75.88215405089232} Difference too large: 5.91e-06 > 1e-14, value: -75.88260233560833. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-2.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-14, 'ref': -75.88215405089235} Difference too large: 1.81e-05 > 1e-14, value: -75.88352555034372. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-3.inp.out Spec: {'matcher': 'E_total', 'tol': 6e-14, 'ref': -75.94816659625211} Difference too large: 1.43e-06 > 6e-14, value: -75.94827534651299. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/CH-hfx-md.inp.out Spec: {'matcher': 'M002', 'tol': 4e-11, 'ref': -38.2647034597} Difference too large: 7.78e-06 > 4e-11, value: -38.2644058965. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/CH-hfx-md-2.inp.out Spec: {'matcher': 'M002', 'tol': 4e-11, 'ref': -38.26470346} Difference too large: 2.41e-08 > 4e-11, value: -38.2647043817. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O_pw.inp.out Spec: {'matcher': 'M022', 'tol': 1e-14, 'ref': -3.7909363318} Difference too large: 5.53e-07 > 1e-14, value: -3.7909342344. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/4H2O-disk.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-13, 'ref': -303.0074785907947} Difference too large: 1.07e-06 > 5e-13, value: -303.0071534779115. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/4H2O-mix-disk-ram.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-13, 'ref': -303.0074785907935} Difference too large: 7.35e-06 > 5e-13, value: -303.0052520322041. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/4H2O-mix-disk-ram-on-the-fly.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-13, 'ref': -303.00747859079473} Difference too large: 1.08e-05 > 5e-13, value: -303.0042130244025. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-emd.inp.out Spec: {'matcher': 'M002', 'tol': 1e-11, 'ref': -16.875928042} Difference too large: 9.26e-06 > 1e-11, value: -16.8757717249. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-emd-restart.inp.out Spec: {'matcher': 'M002', 'tol': 2e-11, 'ref': -16.875928042} Difference too large: 3.43e-06 > 2e-11, value: -16.8759858453. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-emd-ngs.inp.out Spec: {'matcher': 'M002', 'tol': 1e-11, 'ref': -15.8581093292} Difference too large: 2.46e-03 > 1e-11, value: -15.8190793454. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-atprop.inp.out Spec: {'matcher': 'E_total', 'tol': 8e-14, 'ref': -16.95511512921416} Difference too large: 1.21e-07 > 8e-14, value: -16.95511718228811. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-ls-emd.inp.out Spec: {'matcher': 'M002', 'tol': 1e-14, 'ref': -16.8398027926} Difference too large: 1.09e-05 > 1e-14, value: -16.8399861469. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-ls-rtp.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-12, 'ref': -16.83980778496808} Difference too large: 1.30e-06 > 1e-12, value: -16.83978585177078. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-12, 'ref': -16.83980778496808} Difference too large: 4.99e-07 > 1e-12, value: -16.83979938390573. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp.out Spec: {'matcher': 'M002', 'tol': 1e-14, 'ref': -16.8398023991} Difference too large: 5.71e-07 > 1e-14, value: -16.8398120149. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp.out Spec: {'matcher': 'M002', 'tol': 1e-14, 'ref': -16.7860791145} Difference too large: 1.87e-04 > 1e-14, value: -16.7892194845. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/ssmp/TEST-2025-07-23_07-11-02/QS/regtest-hfx/H2-full.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-13, 'ref': -8.52236909125538} Difference too large: 8.12e-06 > 1e-13, value: -8.52229987986588. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=23.59, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=10.88, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=9.54, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=7.74, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=5.51, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.01, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 10 Number of WRONG tests 46 Number of CORRECT tests 693 Total number of tests 749 Summary: correct: 693 / 749; wrong: 46; failed: 10; 3min Status: FAILED *************************** Testing ended ****************************** make[3]: *** [/opt/cp2k/Makefile:258: test] Error 1 make[2]: *** [/opt/cp2k/Makefile:153: test] Error 2 make[1]: *** [/opt/cp2k/Makefile:130: ssmp] Error 2 make: *** [Makefile:125: test] Error 2 ---> Removed intermediate container 22363cd01259 ---> 44102444e055 Step 43/44 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in bbacb53228ce ---> Removed intermediate container bbacb53228ce ---> 961adc765c3c Step 44/44 : ENTRYPOINT [] ---> Running in 0432b72c32c4 ---> Removed intermediate container 0432b72c32c4 ---> 68328baae705 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 68328baae705 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-intel-oneapi-hpckit-ssmp:master Pushing new image... done. #################### Running Image cp2k-intel-oneapi-hpckit-ssmp #################### EndDate: 2025-07-23 07:16:41+00:00