StartDate: 2025-08-20 14:05:04+00:00 CpuId: 22x Intel Xeon (unknown type) (Sapphire Rapids) [Sapphire Rapids] {Sunny Cove}, 10nm+ CommitSHA: bd63e738b4693bb27f7e9c9030a02afc36f2adcb CommitTime: 2025-08-20 12:48:12 +0200 CommitAuthor: Matthias Krack CommitSubject: Use RPM macro _lib #################### Building Image cp2k-intel-oneapi-hpckit-psmp #################### Dockerfile: /tools/docker/Dockerfile.test_intel-oneapi-hpckit-psmp Build-Path: / Build-Args: GIT_COMMIT_SHA=bd63e738b4693bb27f7e9c9030a02afc36f2adcb 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 405.9MB 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 ---> 4da209d7bfce Step 3/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 9ad3abba2cf4 Step 4/44 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 9e4778abc369 Step 5/44 : RUN mkdir scripts ---> Using cache ---> 753c3cc65983 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/ ---> Using cache ---> 6aa9520ece32 Step 7/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 7dd37adf1d63 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 ---> Using cache ---> 7242d00c3076 Step 9/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> f173dd14552d Step 10/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 53090078863a Step 11/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> f1bff735cff7 Step 12/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 6f2154bc7357 Step 13/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 7453bf6279d5 Step 14/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> bfe6761603d7 Step 15/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 8972a614032b Step 16/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 64a5471e115c Step 17/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ee405fa0628f Step 18/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 21211371f604 Step 19/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2bd8af9334be Step 20/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 034ebb299f4e Step 21/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> f3cefa314bf3 Step 22/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 5ee6d473d383 Step 23/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> f18a59b6ce61 Step 24/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> c30d35b56cb3 Step 25/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> e45ea2fda09a Step 26/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in ccae3ef47892 ==================== 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 4.00 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 137.00 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-0.5.0.tar.gz -O tblite-0.5.0.tar.gz tblite-0.5.0.tar.gz: OK Checksum of tblite-0.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/tblite-0.5.0 Step tblite took 34.00 seconds. ---> Removed intermediate container ccae3ef47892 ---> f2ba02e19a6f Step 27/44 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> aba6c4543798 Step 28/44 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in a5ec3df37669 Step DBCSR took 0.00 seconds. ---> Removed intermediate container a5ec3df37669 ---> 8fb6d803a365 Step 29/44 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> b19fe7192558 Step 30/44 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 32bece036a3a ==================== 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 32bece036a3a ---> 2aac13f5cb8c Step 31/44 : WORKDIR /opt/cp2k ---> Running in 2a1fc42458ba ---> Removed intermediate container 2a1fc42458ba ---> 75e1318c05f1 Step 32/44 : COPY ./Makefile . ---> b604f2e631b6 Step 33/44 : COPY ./src ./src ---> dd7e21e0ce89 Step 34/44 : COPY ./exts ./exts ---> c202bf72f2c1 Step 35/44 : COPY ./tools/build_utils ./tools/build_utils ---> a841b9b69476 Step 36/44 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/" ---> Running in 5539488aa983 './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' ---> Removed intermediate container 5539488aa983 ---> 34f3d010a7b6 Step 37/44 : COPY ./data ./data ---> a34a6911c20f Step 38/44 : COPY ./tests ./tests ---> 1d704ce01025 Step 39/44 : COPY ./tools/regtesting ./tools/regtesting ---> 2bd9d1bd35f0 Step 40/44 : ARG TESTOPTS="--mpiexec mpiexec" ---> Running in ba1b0191f878 ---> Removed intermediate container ba1b0191f878 ---> 7c68c3e8ba2f Step 41/44 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 42de5da60f54 Step 42/44 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh 'local' 'psmp' |& tee report.log && rm -rf regtesting" ---> Running in c78fabfadd87 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 psmp ... Resolving dependencies for psmp ... make -C /opt/cp2k/exts/dbcsr -f /opt/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/opt/cp2k/arch/local.psmp \ LIBDIR=/opt/cp2k/lib/local/psmp/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/local/psmp/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 6.6.93+ 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/mpi/2021.15/bin/mpiicx CXX = /opt/intel/oneapi/mpi/2021.15/bin/mpiicpx AR = ar -r FC = /opt/intel/oneapi/mpi/2021.15/bin/mpiifx LD = /opt/intel/oneapi/mpi/2021.15/bin/mpiifx # DFLAGS = -D__LIBXSMM -D__parallel -D__MPI_F08 -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__COSMA -D__ELPA -D__GSL -D__PLUMED2 -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SMEAGOL -D__SPFFT -D__SPLA -D__SIRIUS -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/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -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/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I/opt/cp2k-toolchain/install/libsmeagol-1.2/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/sirius-7.7.0/include/sirius -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/s-dftd3/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/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/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -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/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I/opt/cp2k-toolchain/install/libsmeagol-1.2/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/sirius-7.7.0/include/sirius -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/s-dftd3/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/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/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/include/elpa_openmp-2024.05.001/elpa' -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/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I/opt/cp2k-toolchain/install/libsmeagol-1.2/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/sirius-7.7.0/include/sirius -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/s-dftd3/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/IntelLLVM-2025.1.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/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/intel/oneapi/mpi/2021.15/lib' -Wl,-rpath,'/opt/intel/oneapi/mpi/2021.15/lib' -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/elpa-2024.05.001/cpu/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/elpa-2024.05.001/cpu/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/plumed-2.9.3/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/plumed-2.9.3/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/libvdwxc-0.4.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/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/libsmeagol-1.2/lib -Wl,-rpath,/opt/cp2k-toolchain/install/libsmeagol-1.2/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/sirius-7.7.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/sirius-7.7.0/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-0.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/tblite-0.5.0/lib' LDFLAGS_C = -nofor-main LIBS = -ltblite -ldftd4 -ls-dftd3 -lmulticharge -lmctc-lib -ltoml-f -l:libtrexio.a -lsirius -lsirius_cxx -lspla -lspfft -lpugixml -l:libsmeagol.a -lsymspg -lvdwxc -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz -l:libplumed.a -ldl -lstdc++ -lz -ldl -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lxsmmf -lxsmmext -lxsmm -ldl -lpthread -lGXCommon -lgx_ac -lgx_minimax -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lgmp -lgmpxx -lmpi -lmpicxx -L/opt/intel/oneapi/mkl/2025.1/lib/intel64 -Wl,-rpath,/opt/intel/oneapi/mkl/2025.1/lib/intel64 -lmkl_scalapack_lp64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -lmkl_blacs_intelmpi_lp64 -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 (psmp) =========== /opt/intel/oneapi/mpi/2021.15/bin/mpiifx --version ifx (IFX) 2025.1.1 20250418 Copyright (C) 1985-2025 Intel Corporation. All rights reserved. =========== CC (psmp) =========== /opt/intel/oneapi/mpi/2021.15/bin/mpiicx --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 (psmp) =========== 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 (psmp) ========== 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 (psmp) ========= /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: 2 OpenMP threads: 2 GPU devices: 0 Workers: 5 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11 MPI exec: mpiexec -n {N} Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False Binary dir: /opt/cp2k/exe/local VERSION: psmp Flags: omp,libint,fftw3,libxc,libgrpp,elpa,parallel,scalapack,mpi_f08,cosma,ace,xsmm,plumed2,spglib,mkl,libdftd4,mctc-lib,tblite,sirius,libvori,libbqb,libvdwxc,hdf5,trexio,libsmeagol,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 QS/regtest-pao-5 because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Skipping Fist/regtest-deepmd because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Launched 387 test directories and 5 worker... >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.08 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/memory_utilities_unittest (1 of 387) done in 0.08 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.35 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/parallel_rng_types_unittest (2 of 387) done in 0.35 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.10 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/gx_ac_unittest (3 of 387) done in 0.10 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.54 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/dbt_tas_unittest (4 of 387) done in 0.54 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/grid_unittest grid_unittest - OK ( 0.63 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/grid_unittest (5 of 387) done in 0.63 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/libcp2k_unittest (6 of 387) done in 0.71 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/dbt_unittest dbt_unittest - OK ( 1.10 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/UNIT/dbt_unittest (7 of 387) done in 1.10 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 1.27 sec) hp-dft_0eV.inp:M126 - OK ( 1.27 sec) hp-dft_1eV.inp:M011 -238.2317182 OK ( 1.99 sec) hp-dft_1eV.inp:M126 - OK ( 1.99 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/HP-DFT (8 of 387) done in 6.54 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-tblite-gfn1-periodic CH2O_gfn1.inp -7.850358421 OK ( 0.83 sec) COBe_gfn1.inp -7.425039549 OK ( 0.75 sec) Si_gfn1.inp -14.4521173 OK ( 2.40 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-tblite-gfn1-periodic (9 of 387) done in 3.98 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 1.14 sec) o2.inp -147.6247675 WRONG RESULT ( 1.70 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hf-3c (10 of 387) done in 2.85 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.84 sec) COBe_ipea1.inp -7.710820337 OK ( 0.78 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.78 sec) CH2O_ipea1_force.inp 1e-08 OK ( 2.61 sec) COBe_ipea1_force.inp 2e-08 OK ( 1.99 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-tblite-ipea1 (11 of 387) done in 7.00 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-tblite-gfn2 CH2O_gfn2.inp -7.173729985 OK ( 0.85 sec) COBe_gfn2.inp -6.69204086 OK ( 0.78 sec) H2SO4_gfn2.inp -20.53520859 OK ( 0.85 sec) CH2O_gfn2_force.inp 3.73e-06 OK ( 2.50 sec) COBe_gfn2_force.inp 9.4e-07 OK ( 3.73 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-tblite-gfn2 (12 of 387) done in 8.71 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-double-hybrid-stress-laplace H2O_br89_mp2_an.inp 255477.0957 OK ( 1.95 sec) CH3_br89_mp2_an.inp -20343.56614 OK ( 2.62 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-double-hybrid-stress-laplace (13 of 387) done in 4.57 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.84 sec) COBe_gfn1.inp -7.435245881 OK ( 0.87 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.74 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.77 sec) COBe_gfn1_force.inp 2e-08 OK ( 1.85 sec) H2SO4_gfn1_force.inp 6e-08 OK ( 3.46 sec) Hg2Cl2_gfn1_force.inp - OK ( 1.39 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-tblite-gfn1 (14 of 387) done in 9.91 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-spgr-id copper.inp 225 OK ( 1.64 sec) quartz.inp 154 OK ( 10.11 sec) argon.inp 99 OK ( 3.22 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-spgr-id (15 of 387) done in 14.97 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 5.12 sec) triclinic.inp 0.00280687395 OK ( 1.28 sec) stress_tensor.inp:M011 6.76148038 OK ( 1.74 sec) stress_tensor.inp:M031 620057.4644 OK ( 1.74 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/Fist/regtest-ace (16 of 387) done in 9.88 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-rpa-sigma RPA_SIGMA_H2O_clenshaw.inp -17.19226814 OK ( 3.24 sec) RPA_SIGMA_H2O_minimax.inp -17.19040444 WRONG RESULT ( 3.25 sec) RPA_SIGMA_H_minimax.inp -0.5152164711 OK ( 1.86 sec) RPA_SIGMA_H_clenshaw.inp -0.5150909069 OK ( 1.92 sec) RPA_SIGMA_H2O_minimax_NUM_INTEG_GROUPS.inp -17.19013975 OK ( 3.34 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-rpa-sigma (17 of 387) done in 13.61 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 2.07 sec) h2o_dip13.inp 0.1490383186 OK ( 2.57 sec) h2o_dip13b.inp 0.1516718316 OK ( 4.12 sec) h2o_dip13c.inp 0.1686271948 OK ( 4.21 sec) h2o_dip14.inp 0.8157458231 OK ( 4.48 sec) h2o_dip15.inp 0.1769969799 OK ( 3.87 sec) h2o_dip15b.inp 0.1532607085 OK ( 3.64 sec) h2o_dip16.inp 0.1571280934 OK ( 2.04 sec) h2o_dip16b.inp 0.1312796511 OK ( 4.05 sec) h2o_dip17.inp 0.1115594416 WRONG RESULT ( 3.22 sec) h2o_dip18.inp 0.1642328389 OK ( 2.93 sec) h2o_dip19.inp 0.1320112225 OK ( 4.41 sec) h2o_dip20.inp 0.2606203972 OK ( 2.63 sec) h2o_dip21.inp 0.176823912 OK ( 2.12 sec) h2o_dip22.inp 0.1352847549 WRONG RESULT ( 3.22 sec) h2o_dip23.inp 0.2926687791 OK ( 2.72 sec) h2o_dip24.inp 0.1434277946 OK ( 3.29 sec) h2o_dip25.inp 0.1490383186 OK ( 2.54 sec) h2o_dip26.inp 0.8571829439 OK ( 6.00 sec) h2o_dip27.inp 0.8535842331 OK ( 4.53 sec) h2o_dip28.inp 0.8448106301 OK ( 6.57 sec) h2o_dip32.inp 0.7482232589 OK ( 3.71 sec) h2o_dip35.inp 0.499095248 WRONG RESULT ( 3.14 sec) h2o_dip36.inp 0.1630572604 WRONG RESULT ( 4.38 sec) h2o_dip37.inp 0.1477315733 OK ( 4.50 sec) h2o_dip38.inp -0.1578915708 OK ( 10.89 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-5 (18 of 387) done in 101.84 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 1.14 sec) H2O_pao_exp.inp -17.20270083 OK ( 5.28 sec) H2O_pao_fock.inp -17.20270081 OK ( 10.34 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 29.70 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 1.03 sec) H2O_pao_gth.inp -17.20268475 OK ( 12.20 sec) H2O_pao_equi.inp -17.20270084 OK ( 5.47 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.12 sec) H2O_pao_exp_cluster_MD.inp -17.20257874 OK ( 10.23 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 2.88 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 3.76 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 9.49 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.84 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.82 sec) H2O_ref2.inp -17.20282238 OK ( 1.14 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 1.24 sec) H2O_pao_check_grad.inp - OK ( 6.70 sec) H2O_pao_mixing.inp -17.20469795 OK ( 6.54 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.47 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-pao-2 (19 of 387) done in 114.36 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw h2o_f01.inp 0.138356 OK ( 3.11 sec) h2o_f01_coulomb_only.inp 1.01128 OK ( 1.92 sec) h2o_f01_pbe_gapwxc.inp 0.138361 OK ( 3.13 sec) h2o_f01_pbe.inp 0.14115 OK ( 3.56 sec) h2o_f02_coulomb_only.inp 0.202091 OK ( 4.45 sec) h2o_t01.inp - OK ( 3.23 sec) h2o_t02.inp - OK ( 4.57 sec) h2o_t03.inp - RUNTIME FAIL ( 6.31 sec) h2o_t04.inp - RUNTIME FAIL ( 6.95 sec) h2o_t05.inp - OK ( 5.76 sec) h2o_t06.inp - OK ( 4.94 sec) h2o_t07.inp - OK ( 7.83 sec) h2o_t08.inp - RUNTIME FAIL ( 9.27 sec) h2o_t09.inp - OK ( 4.40 sec) h2o_t10.inp - OK ( 5.26 sec) h2o_t11.inp - OK ( 5.87 sec) h2o_t12.inp - RUNTIME FAIL ( 6.63 sec) bnt1.inp - OK ( 3.02 sec) bnt2.inp - OK ( 3.18 sec) bnt3.inp - OK ( 3.12 sec) ft1.inp - RUNTIME FAIL ( 6.26 sec) ft2.inp - RUNTIME FAIL ( 6.64 sec) ft3.inp - RUNTIME FAIL ( 7.34 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw (20 of 387) done in 116.76 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4 test01.inp 0.976371 OK ( 2.27 sec) test02.inp 1.02131 WRONG RESULT ( 4.12 sec) test03.inp 1.02082 WRONG RESULT ( 4.16 sec) test04.inp 1.02641 OK ( 5.90 sec) test05.inp 1.01974 OK ( 6.23 sec) test06.inp 1.02171 OK ( 6.88 sec) test07.inp 1.01791 WRONG RESULT ( 4.85 sec) test08.inp 1.0312 OK ( 5.94 sec) test09.inp 1.01371 OK ( 6.31 sec) test10.inp 0.997084 WRONG RESULT ( 5.68 sec) test11.inp 1.05541 OK ( 6.03 sec) test12.inp 1.05064 WRONG RESULT ( 5.16 sec) test13.inp 1.05541 OK ( 4.41 sec) test14.inp 1.05058 OK ( 3.84 sec) test15.inp 1.09231 OK ( 6.47 sec) test16.inp 1.06462 WRONG RESULT ( 5.99 sec) test17.inp 1.70696 WRONG RESULT ( 3.41 sec) test18.inp 1.6967 OK ( 3.49 sec) test19.inp 1.21034 OK ( 3.92 sec) test20.inp 1.20983 OK ( 3.76 sec) test21.inp 1.05522 OK ( 4.85 sec) test22.inp 1.09186 WRONG RESULT ( 6.06 sec) test23.inp 1.09296 OK ( 5.35 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4 (21 of 387) done in 115.10 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 5.12 sec) h2o_f22.inp -17.20665852 OK ( 5.82 sec) h2o_f23.inp -16.71305486 OK ( 7.47 sec) h2o_f24.inp -17.20659625 OK ( 8.30 sec) h2o_f26.inp -16.75762723 WRONG RESULT ( 7.42 sec) h2o_f27.inp -16.85317279 WRONG RESULT ( 9.89 sec) h2o_f28.inp -16.74332293 WRONG RESULT ( 6.84 sec) h2o_f29.inp -17.20907755 WRONG RESULT ( 5.19 sec) h2o_f30.inp -17.20340628 OK ( 7.99 sec) h2o_f31.inp -17.21376127 WRONG RESULT ( 7.67 sec) h2o_f32.inp -17.21067863 OK ( 6.76 sec) h2o_f33.inp -16.75717078 OK ( 9.90 sec) h2o_f34.inp -16.75710416 OK ( 8.99 sec) h2o_f35.inp -16.75717078 OK ( 10.50 sec) h2o_f36.inp -16.6827279 OK ( 8.65 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-3 (22 of 387) done in 116.52 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.84 sec) ch2o_t02.inp - OK ( 0.78 sec) ch2o_t03.inp - OK ( 0.96 sec) ch2o_t04.inp - OK ( 0.83 sec) ch2o_t05.inp - OK ( 0.93 sec) ch2o_t06.inp - OK ( 1.00 sec) ch2o_t07.inp - OK ( 0.94 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-d (23 of 387) done in 6.28 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.74 sec) ch2o_2.inp - OK ( 0.89 sec) ch2o_3.inp -6.465397793 OK ( 0.78 sec) ch2o_4.inp - OK ( 1.05 sec) ch2o_5.inp - OK ( 1.06 sec) ch2o_6.inp - OK ( 1.07 sec) ch2o_7.inp - OK ( 1.12 sec) ch2o_8.inp - OK ( 1.15 sec) ch2o_9.inp - OK ( 1.05 sec) si_kp.inp - OK ( 8.71 sec) si_smear.inp - OK ( 3.13 sec) SiC_virial.inp - OK ( 1.63 sec) SiC-stress.inp - OK ( 3.89 sec) ch2o_eeq.inp -7.844987821 OK ( 1.13 sec) ch2o_eloc.inp - OK ( 0.89 sec) ch2o_eper.inp - OK ( 1.02 sec) ch2o_ls1.inp -6.465159721 OK ( 0.67 sec) ch2o_ls2.inp - OK ( 1.34 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0 (24 of 387) done in 31.32 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.67 sec) FeCO5.inp -30.21332664 OK ( 0.71 sec) FeF2.inp -10.8998279 OK ( 0.72 sec) FeF3.inp -14.93281772 OK ( 0.61 sec) FeO.inp -6.353508318 OK ( 0.68 sec) Ferrocen.inp -29.90096908 OK ( 0.76 sec) GaCl.inp -5.511320847 OK ( 0.73 sec) GaCl3.inp -14.19720564 OK ( 0.74 sec) GaF.inp -5.104905001 OK ( 0.62 sec) GaF2.inp -8.993759412 OK ( 0.71 sec) GaH3.inp -2.972103902 OK ( 0.69 sec) GaO.inp -4.420472481 OK ( 0.74 sec) GeCl4.inp -19.3069569 OK ( 0.70 sec) GeF3.inp -13.61805273 OK ( 0.73 sec) GeF4.inp -17.5502147 OK ( 0.75 sec) GeH4.inp -4.345057439 OK ( 0.66 sec) GeO.inp -5.249916206 OK ( 0.72 sec) GeO2.inp -8.469995747 OK ( 0.76 sec) H2.inp -1.150083293 OK ( 0.75 sec) H2CO3.inp -13.04513493 OK ( 0.75 sec) H2O.inp -4.365738496 OK ( 0.67 sec) H2O2.inp -7.564973739 OK ( 0.66 sec) H2SO4.inp -17.37065108 OK ( 0.70 sec) H3PO4.inp -17.16479871 OK ( 0.69 sec) HBr.inp -4.210688744 OK ( 0.75 sec) HCBr3.inp -13.60199938 OK ( 0.78 sec) HCl.inp -4.842721013 OK ( 0.68 sec) HCN.inp -5.576306015 OK ( 0.61 sec) HCP.inp -5.004362846 OK ( 0.69 sec) HF.inp -4.418713621 OK ( 0.68 sec) HfF.inp -5.421926257 OK ( 0.76 sec) HfF3.inp -13.58764143 OK ( 0.76 sec) HfO.inp -4.808601009 OK ( 0.61 sec) HfO2.inp -8.203605108 OK ( 0.62 sec) Hg2Cl2.inp -10.41691958 OK ( 0.68 sec) HgF2.inp -8.640637525 OK ( 0.63 sec) HgMe2.inp -8.408637383 OK ( 0.62 sec) HNC.inp -5.55091594 OK ( 0.60 sec) HNO.inp -6.65546885 OK ( 0.62 sec) HNO2.inp -9.952371505 OK ( 0.71 sec) HNO3.inp -13.23462329 OK ( 0.67 sec) HSH.inp -4.370927596 OK ( 0.65 sec) HSSH.inp -7.628180053 OK ( 0.65 sec) I2.inp -7.030125855 OK ( 0.64 sec) ICl.inp -7.796551323 OK ( 0.70 sec) IH.inp -4.068709464 OK ( 0.67 sec) InCl.inp -5.623225027 OK ( 0.72 sec) InCl3.inp -14.23500389 OK ( 0.71 sec) InH.inp -1.86862794 OK ( 0.65 sec) InH3.inp -2.987994043 OK ( 0.68 sec) InO.inp -4.489317756 OK ( 0.70 sec) IO4-.inp -17.97216477 OK ( 0.72 sec) IrF6.inp -27.27466199 OK ( 0.71 sec) K2S.inp -4.187998134 OK ( 0.69 sec) K3P.inp -3.495781175 OK ( 0.67 sec) KBr.inp -4.126324824 OK ( 0.71 sec) KCl.inp -4.740300823 OK ( 0.72 sec) KF.inp -4.358522443 OK ( 0.66 sec) KH.inp -1.021189465 OK ( 0.61 sec) KI.inp -3.988171031 OK ( 0.70 sec) Li2.inp -0.6815922908 OK ( 0.70 sec) Li2O.inp -4.100563703 OK ( 0.70 sec) Li4C4H12.inp -16.78230316 OK ( 0.64 sec) Li4Cl4.inp -18.91826584 OK ( 0.64 sec) Li4H4.inp -4.261695094 OK ( 0.75 sec) Li8.inp -3.34760755 OK ( 0.67 sec) LiBH4.inp -4.039030652 OK ( 0.70 sec) LiCl.inp -4.72398896 OK ( 0.62 sec) LiF.inp -4.384140977 OK ( 0.69 sec) LiH.inp -0.9940179145 OK ( 0.72 sec) LiSLi.inp -4.152473589 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-m2 (25 of 387) done in 48.91 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.74 sec) AgCl.inp -8.656105615 OK ( 0.69 sec) Al2O3.inp -12.29539878 OK ( 0.65 sec) Al2S3.inp -12.5374185 OK ( 0.66 sec) AlCl3.inp -14.2835809 OK ( 0.72 sec) AlF3.inp -13.06788596 OK ( 0.66 sec) AlH3.inp -3.106412075 OK ( 0.69 sec) AlN.inp -4.141534847 OK ( 0.64 sec) As4.inp -9.880813017 OK ( 0.75 sec) As4S4.inp -22.87205746 OK ( 0.69 sec) AsCl3.inp -15.43580398 OK ( 0.63 sec) AsCl6-.inp -29.81804828 OK ( 0.71 sec) AsH3.inp -4.126678762 OK ( 0.67 sec) Au2.inp -9.655921646 OK ( 0.74 sec) Au3-.inp -16.0688074 OK ( 0.74 sec) AuCl.inp -9.158110105 OK ( 0.68 sec) AuCl3.inp -17.72438631 OK ( 0.72 sec) B2H6.inp -5.980523221 OK ( 0.74 sec) B3N3H6.inp -16.38964391 OK ( 0.61 sec) B4H4.inp -7.188707801 OK ( 0.68 sec) BaF.inp -4.43964478 OK ( 0.75 sec) BaF2.inp -8.500688056 OK ( 0.76 sec) BaH2.inp -1.779303536 OK ( 0.69 sec) BaO.inp -3.948400164 OK ( 0.72 sec) BaS.inp -4.014587342 OK ( 0.68 sec) Be2F4.inp -17.35783996 OK ( 0.71 sec) Be2H4.inp -4.020034711 OK ( 0.71 sec) Be4.inp -3.044968672 OK ( 0.72 sec) BeC2H6.inp -8.345348532 OK ( 0.65 sec) BeF2O2H4.inp -17.40541152 OK ( 0.72 sec) BeH2.inp -1.982493715 OK ( 0.68 sec) BeS.inp -4.064521786 OK ( 0.70 sec) BF3.inp -13.08398342 OK ( 0.69 sec) BH3.inp -2.991981911 OK ( 0.68 sec) BH3CO.inp -8.393510447 OK ( 0.60 sec) BH3NH3.inp -7.612903827 OK ( 0.69 sec) BiCl6-.inp -29.88025576 OK ( 0.67 sec) BiF.inp -6.319637756 OK ( 0.71 sec) BiF3.inp -14.22808929 OK ( 0.65 sec) BiH3.inp -4.310727187 OK ( 0.71 sec) BiO2.inp -8.976030369 OK ( 0.63 sec) Br2.inp -7.305471219 OK ( 0.64 sec) BrCl.inp -7.933305517 OK ( 0.67 sec) BrO4-.inp -18.1438955 OK ( 0.71 sec) C2H2.inp -5.277118305 OK ( 0.63 sec) C2H3N.inp -8.708577737 OK ( 0.67 sec) C2H4.inp -6.423890202 OK ( 0.69 sec) C2H6.inp -7.582009082 OK ( 0.70 sec) C4H4.inp -10.46894372 OK ( 0.70 sec) C6H6.inp -15.95636304 OK ( 0.67 sec) CaCl2.inp -9.385169245 OK ( 0.65 sec) CaF2.inp -8.491955648 OK ( 0.70 sec) CaH2.inp -1.807855056 OK ( 0.70 sec) CdF2.inp -8.668661447 OK ( 0.66 sec) CdMe2.inp -8.400756962 OK ( 0.70 sec) CF4.inp -17.58734142 OK ( 0.71 sec) CH2O.inp -6.465899467 OK ( 0.68 sec) CH2O2.inp -9.656800664 OK ( 0.70 sec) CH3N.inp -6.689209711 OK ( 0.69 sec) CH3OH.inp -7.59482975 OK ( 0.68 sec) CH4.inp -4.357850871 OK ( 0.67 sec) Cl2.inp -8.551100291 OK ( 0.73 sec) ClF.inp -8.095206533 OK ( 0.70 sec) ClF3.inp -15.7987664 OK ( 0.73 sec) CO.inp -5.345596051 OK ( 0.66 sec) CO2.inp -8.690387504 OK ( 0.68 sec) CoCl3.inp -16.59410031 OK ( 0.71 sec) CoF2.inp -11.54744324 OK ( 0.73 sec) CoF3.inp -15.40794823 OK ( 0.75 sec) CrCl3.inp -15.13271028 OK ( 0.71 sec) CrCO6.inp -34.5761695 OK ( 0.63 sec) CrF3.inp -14.00451624 OK ( 0.64 sec) CrO3.inp -12.14640481 OK ( 0.66 sec) CS2.inp -8.592940346 OK ( 0.64 sec) CsF.inp -4.419960884 OK ( 0.64 sec) CsH.inp -1.063894629 OK ( 0.65 sec) CsO.inp -3.73767445 OK ( 0.74 sec) Cu2.inp -9.04996647 OK ( 0.72 sec) Cu2O.inp -12.32438778 OK ( 0.66 sec) Cu2S.inp -12.4221824 OK ( 0.73 sec) CuCl.inp -8.869718148 OK ( 0.70 sec) CuCN.inp -9.578391375 OK ( 0.69 sec) CuF.inp -8.449431919 OK ( 0.66 sec) CuH.inp -5.132478991 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-m1 (26 of 387) done in 57.83 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.73 sec) Ag.inp -5315.691187 OK ( 0.84 sec) Al.inp -242.8152325 OK ( 0.85 sec) Am.inp -30427.7928 OK ( 0.88 sec) Ar.inp -526.6944468 OK ( 0.73 sec) As.inp -2260.822277 OK ( 0.78 sec) At.inp -21838.16713 OK ( 0.72 sec) Au.inp -19017.20379 OK ( 0.67 sec) Ba.inp -8135.267023 OK ( 0.70 sec) Be.inp -12.02866675 OK ( 0.63 sec) Bi.inp -21538.49206 OK ( 0.83 sec) B.inp -24.64299612 OK ( 0.81 sec) Bk.inp -29092.10294 OK ( 0.76 sec) Br.inp -2573.230345 OK ( 0.70 sec) Ca.inp -36.62434872 OK ( 0.70 sec) Cd.inp -4755.162251 OK ( 0.59 sec) Ce.inp -7580.953296 OK ( 0.66 sec) Cf.inp -32945.089 OK ( 0.62 sec) C.inp -37.80045348 OK ( 0.71 sec) Cl.inp -12.014422 OK ( 0.69 sec) Cm.inp -32145.5875 OK ( 0.64 sec) Co.inp -1380.064009 OK ( 0.76 sec) Cr.inp -1048.280115 OK ( 0.72 sec) Cs.inp -7783.852859 OK ( 0.74 sec) Cu.inp -1660.94758 OK ( 0.77 sec) Dy.inp -12424.35925 OK ( 0.72 sec) Er.inp -13365.37635 OK ( 0.72 sec) Es.inp -28975.41815 OK ( 0.81 sec) Eu.inp -11038.90094 OK ( 0.74 sec) Fe.inp -1269.185907 OK ( 0.65 sec) F.inp -24.15593024 OK ( 0.69 sec) Fm.inp -31274.34582 OK ( 0.76 sec) Fr.inp -24256.5335 OK ( 0.82 sec) Ga.inp -141.3051365 OK ( 0.61 sec) Gd.inp -10382.68767 OK ( 0.75 sec) Ge.inp -2076.605271 OK ( 0.86 sec) He.inp -2.855160426 OK ( 0.64 sec) Hf.inp -14315.15786 OK ( 0.79 sec) Hg.inp -18489.96942 OK ( 0.85 sec) H.inp -0.4576486485 OK ( 0.72 sec) Ho.inp -12061.46364 OK ( 0.78 sec) I.inp -6277.337938 OK ( 0.68 sec) In.inp -5742.002592 OK ( 0.78 sec) Ir.inp -16809.39285 OK ( 0.79 sec) K.inp -599.8947678 OK ( 0.65 sec) Kr.inp -1202.23854 OK ( 0.59 sec) La.inp -8907.178393 OK ( 0.71 sec) Li.inp -7.448964316 OK ( 0.59 sec) Lr.inp -33560.76145 OK ( 0.70 sec) Lu.inp -13847.75484 OK ( 0.64 sec) Md.inp -32034.92039 OK ( 0.67 sec) Mg.inp -199.838236 OK ( 0.66 sec) Mn.inp -1148.426746 OK ( 0.67 sec) Mo.inp -7.280764062 OK ( 0.61 sec) Na.inp -162.1643619 OK ( 0.78 sec) Nb.inp -3788.706945 OK ( 0.67 sec) Nd.inp -9285.360557 OK ( 0.77 sec) Ne.inp -128.7412924 OK ( 0.71 sec) Ni.inp -1507.584369 OK ( 0.75 sec) N.inp -54.32439274 OK ( 0.70 sec) No.inp -32781.06299 OK ( 0.71 sec) Np.inp -26324.22702 OK ( 0.66 sec) O.inp -74.91645222 OK ( 0.63 sec) Os.inp -16293.59374 OK ( 0.76 sec) Pa.inp -25009.63765 OK ( 0.76 sec) Pb.inp -19523.62004 OK ( 0.75 sec) Pd.inp -4937.941494 OK ( 0.81 sec) P.inp -341.0254221 OK ( 0.84 sec) Pm.inp -9651.249736 OK ( 0.68 sec) Po.inp -20670.5023 OK ( 0.69 sec) Pr.inp -8895.9693 OK ( 0.67 sec) Pt.inp -16995.85582 OK ( 0.66 sec) Pu.inp -27028.45989 OK ( 0.82 sec) Ra.inp -14723.1044 OK ( 0.65 sec) Rb.inp -2936.319637 OK ( 0.79 sec) Re.inp -15779.78313 OK ( 0.75 sec) Rh.inp -4682.99153 OK ( 0.71 sec) Rn.inp -21819.77638 OK ( 0.71 sec) Ru.inp -4438.88236 OK ( 0.73 sec) Sb.inp -6310.230408 OK ( 0.72 sec) Sc.inp -758.6652874 OK ( 0.74 sec) Se.inp -2401.12096 OK ( 0.73 sec) Si.inp -289.360567 OK ( 0.70 sec) S.inp -398.0932977 OK ( 0.68 sec) Sm.inp -10038.12256 OK ( 0.77 sec) Sn.inp -6019.814832 OK ( 0.72 sec) Sr.inp -3129.388219 OK ( 0.69 sec) Ta.inp -14795.4749 OK ( 0.76 sec) Tb.inp -11229.64912 OK ( 0.65 sec) Tc.inp -4206.714144 OK ( 0.64 sec) Te.inp -6614.277191 OK ( 0.77 sec) Th.inp -24362.66531 OK ( 0.72 sec) Ti.inp -849.0698698 OK ( 0.70 sec) Tl.inp -18964.98039 OK ( 0.73 sec) Tm.inp -12943.67323 OK ( 0.77 sec) U.inp -25598.13038 OK ( 0.89 sec) V.inp -941.6606751 OK ( 0.65 sec) W.inp -15283.01803 OK ( 0.68 sec) Xe.inp -5307.534782 OK ( 0.69 sec) Yb.inp -13395.79405 OK ( 0.68 sec) Y.inp -3333.557346 OK ( 0.69 sec) Zn.inp -1699.535304 OK ( 0.64 sec) Zr.inp -3536.662608 OK ( 0.62 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/ATOM/regtest-1 (27 of 387) done in 74.10 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 1.19 sec) H2O-6.inp -17.14603642 OK ( 0.91 sec) H2-geo-1.inp -0.5853180852 OK ( 1.09 sec) H2-geo-2.inp -1.123652437 OK ( 1.70 sec) H2-geo-3.inp -1.123645498 OK ( 1.38 sec) H2-geo-4.inp -1.091085736 OK ( 2.42 sec) H2-geo-5.inp -1.151548651 OK ( 5.38 sec) Cu.inp -64.51883503 OK ( 0.91 sec) H2O-debug-1.inp -8.120845918 OK ( 1.44 sec) H2O-debug-2.inp -16.00183627 OK ( 1.11 sec) H2O-debug-3.inp -15.74262975 OK ( 0.96 sec) H2O-debug-4.inp -15.74262975 OK ( 0.99 sec) H2O-debug-5.inp -0.5351298661 OK ( 2.91 sec) H2O-debug-6.inp -0.5351259941 OK ( 4.36 sec) H2O-debug-7.inp -34.0112205 OK ( 4.03 sec) H2O-debug-8.inp -0.4829712308 OK ( 2.77 sec) C2H4-meta.inp -14.34745108 OK ( 1.18 sec) test-pdb.inp -115.7799696 OK ( 1.31 sec) H2O+SC.inp - OK ( 1.16 sec) spin_restraint.inp -4.638751145 OK ( 2.12 sec) H2O-meta_g.inp -17.16168354 OK ( 1.85 sec) H2O-meta_hydro.inp -77.65379786 OK ( 1.72 sec) H2O-7.inp -17.14737299 OK ( 1.07 sec) H2O_wavelet_free.inp -16.59417145 OK ( 0.97 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.95 sec) H2O_wavelet_XZ.inp -16.59433277 OK ( 10.49 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.97 sec) H2O-8.inp -16.99998002 OK ( 0.88 sec) H2O-9.inp -17.16151289 OK ( 2.60 sec) H.inp -0.4034550831 OK ( 0.83 sec) basis_none_1.inp -17.10979009 OK ( 3.49 sec) basis_none_2.inp -17.1109803 OK ( 1.47 sec) cell-1.inp -21.04955836 OK ( 0.92 sec) cell-2.inp -21.04965587 OK ( 0.90 sec) He3_multi_ddapc.inp -7.583748827 OK ( 1.52 sec) N.inp -9.66927782 OK ( 0.93 sec) N_notfixedMM.inp -9.660800479 OK ( 0.84 sec) h2o-otdiag.inp -17.09951347 OK ( 1.81 sec) h2o-diag.inp -16.10105776 OK ( 0.85 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.83 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 1.76 sec) H2O-extpot.inp -17.14000272 OK ( 1.41 sec) H-extpot.inp 0.3675831492 OK ( 0.81 sec) H2O-analytic_vee.inp -17.16508983 OK ( 1.77 sec) H2O-read_cube.inp -17.16506959 OK ( 1.81 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.44 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.16 sec) H2O-gapw.inp -17.13880432 OK ( 1.26 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-gpw-4 (28 of 387) done in 86.64 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.72 sec) MgCl2.inp -9.392185995 OK ( 0.67 sec) MgF.inp -4.613693406 OK ( 0.68 sec) MgF2.inp -8.645705675 OK ( 0.68 sec) MgH2.inp -1.912928207 OK ( 0.71 sec) MnF2.inp -10.55941379 OK ( 0.63 sec) MnO.inp -5.860765651 OK ( 0.66 sec) MnO2.inp -9.256742514 OK ( 0.71 sec) MnO3F.inp -16.68435911 OK ( 0.71 sec) MnO4-.inp -17.54195827 OK ( 0.68 sec) MnS.inp -5.927588246 OK ( 0.69 sec) MoCO6.inp -34.62984594 OK ( 0.68 sec) MoF3.inp -13.93667354 OK ( 0.65 sec) MoH.inp -2.594110357 OK ( 0.64 sec) MoO2.inp -8.770567595 OK ( 0.71 sec) MoO3.inp -12.15282653 OK ( 0.67 sec) N2.inp -5.781576296 OK ( 0.69 sec) N2H2.inp -6.878742352 OK ( 0.70 sec) N2H4.inp -8.019588617 OK ( 0.74 sec) N4.inp -11.52978573 OK ( 0.70 sec) Na2O.inp -4.168355281 OK ( 0.72 sec) Na2S.inp -4.200485931 OK ( 0.68 sec) Na3N.inp -4.296003567 OK ( 0.69 sec) Na3P.inp -3.615997302 OK ( 0.70 sec) NaCl.inp -4.748895885 OK ( 0.66 sec) NaF.inp -4.410575606 OK ( 0.71 sec) NaH.inp -1.020505637 OK ( 0.65 sec) NbF3.inp -13.47945414 OK ( 0.65 sec) NbO.inp -5.016625981 OK ( 0.72 sec) NbO2.inp -8.318356431 OK ( 0.70 sec) NbO2F.inp -12.24306143 OK ( 0.71 sec) NF3.inp -14.42165224 OK ( 0.66 sec) NH3.inp -4.573559477 OK ( 0.71 sec) NH4F.inp -9.002414998 OK ( 0.70 sec) NiCl2.inp -12.54409984 OK ( 0.66 sec) NiCO4.inp -25.45727309 OK ( 0.72 sec) NiF2.inp -11.72439306 OK ( 0.65 sec) NiF3.inp -15.6461536 OK ( 0.75 sec) NiO.inp -7.111157404 OK ( 0.73 sec) NiS.inp -7.175456346 OK ( 0.70 sec) OF2.inp -10.87932702 OK ( 0.64 sec) OsCO5.inp -30.07986306 OK ( 0.59 sec) OsO2.inp -9.598556425 OK ( 0.69 sec) OsO3.inp -12.96206395 OK ( 0.70 sec) OsO4.inp -16.31898419 OK ( 0.60 sec) OsOF5.inp -26.04980911 OK ( 0.63 sec) P2.inp -4.742227328 OK ( 0.68 sec) PbF3.inp -13.99270027 OK ( 0.74 sec) PbH4.inp -4.711782629 OK ( 0.66 sec) PbO.inp -5.619868994 OK ( 0.69 sec) PbO2.inp -8.79035177 OK ( 0.64 sec) PdCO4.inp -25.57081422 OK ( 0.69 sec) PdF.inp -7.938379429 OK ( 0.70 sec) PdO2.inp -10.44545656 OK ( 0.67 sec) PF3.inp -14.04568251 OK ( 0.70 sec) PF5.inp -21.83858772 OK ( 0.60 sec) PH3.inp -4.100332254 OK ( 0.69 sec) PLi3.inp -3.486077 OK ( 0.65 sec) PtCO4.inp -25.71682795 OK ( 0.75 sec) PtO.inp -7.355280342 OK ( 0.74 sec) PtO2.inp -10.64484082 OK ( 0.73 sec) RbF.inp -4.351287738 OK ( 0.82 sec) RbH.inp -1.004375511 OK ( 0.68 sec) RbO.inp -3.628295806 OK ( 0.71 sec) ReH.inp -3.282312806 OK ( 0.67 sec) ReO.inp -6.026263145 OK ( 0.67 sec) ReO2.inp -9.393111544 OK ( 0.62 sec) ReO3.inp -12.73387315 OK ( 0.75 sec) ReO3F.inp -16.77291174 OK ( 0.70 sec) RhF.inp -7.650334799 OK ( 0.70 sec) RhF4.inp -19.36967113 OK ( 0.70 sec) RhF6.inp -27.25185138 OK ( 0.72 sec) RhO.inp -6.979141996 OK ( 0.70 sec) RuCO5.inp -30.29811076 OK ( 0.68 sec) RuF.inp -7.062978907 OK ( 0.78 sec) RuO.inp -6.424292147 OK ( 0.72 sec) RuO2.inp -9.841781632 OK ( 0.78 sec) RuO4.inp -16.44658402 OK ( 0.65 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-m3 (29 of 387) done in 53.86 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.70 sec) S5.inp -16.27446853 OK ( 0.72 sec) SbCl6-.inp -29.94137833 OK ( 0.71 sec) SbF.inp -6.379006322 OK ( 0.73 sec) SbF3.inp -14.27170662 OK ( 0.66 sec) SbH3.inp -4.311311563 OK ( 0.63 sec) SbO2.inp -9.012729854 OK ( 0.61 sec) ScCl3.inp -14.14482158 OK ( 0.71 sec) ScF3.inp -12.9695743 OK ( 0.67 sec) ScH3.inp -3.007556259 OK ( 0.67 sec) ScO.inp -4.374475829 OK ( 0.63 sec) Se8.inp -26.18477064 OK ( 0.70 sec) SeH2.inp -4.339622909 OK ( 0.67 sec) SeO.inp -6.446075974 OK ( 0.66 sec) SeO2.inp -9.723109944 OK ( 0.71 sec) SF2.inp -10.90552871 OK ( 0.63 sec) SF4.inp -18.66519814 OK ( 0.66 sec) SF6.inp -26.38166868 OK ( 0.71 sec) SiCl4.inp -19.0830335 OK ( 0.72 sec) SiF4.inp -17.36211137 OK ( 0.71 sec) SiH4.inp -4.095031344 OK ( 0.62 sec) SiO2.inp -8.284352192 OK ( 0.68 sec) SiS2.inp -8.371990036 OK ( 0.64 sec) SnF3.inp -13.93960795 OK ( 0.66 sec) SnH4.inp -4.676043058 OK ( 0.68 sec) SnO.inp -5.572611669 OK ( 0.67 sec) SnO2.inp -8.759791868 OK ( 0.65 sec) SrF.inp -4.458069909 OK ( 0.65 sec) SrF2.inp -8.500002816 OK ( 0.67 sec) SrH2.inp -1.782507741 OK ( 0.68 sec) SrO.inp -3.941307304 OK ( 0.64 sec) SrS.inp -4.010532015 OK ( 0.74 sec) TaF.inp -5.709030875 OK ( 0.66 sec) TaF3.inp -13.60116457 OK ( 0.64 sec) TaO2F.inp -12.29335022 OK ( 0.67 sec) Tc2O7.inp -28.52672408 OK ( 0.70 sec) TcO.inp -5.891748033 OK ( 0.71 sec) TcO3F.inp -16.55213878 OK ( 0.64 sec) TeF3.inp -14.68730354 OK ( 0.74 sec) TeH2.inp -4.262667262 OK ( 0.72 sec) TeO.inp -6.30446823 OK ( 0.68 sec) TeO2.inp -9.559796494 OK ( 0.72 sec) TiCl4.inp -18.96727086 OK ( 0.75 sec) TiCO4.inp -23.06285992 OK ( 0.72 sec) TiF3.inp -13.48535363 OK ( 0.77 sec) TiF4.inp -17.50181446 OK ( 0.75 sec) TiH4.inp -4.039361046 OK ( 0.77 sec) TiO.inp -4.766038462 OK ( 0.75 sec) TiO2.inp -8.196609444 OK ( 0.72 sec) TiS2.inp -8.278087397 OK ( 0.81 sec) TlCl.inp -6.197776656 OK ( 0.80 sec) TlCl3.inp -14.73857272 OK ( 0.71 sec) TlH.inp -2.412520135 OK ( 0.72 sec) TlH3.inp -3.477675459 OK ( 0.70 sec) TlO.inp -5.05567113 OK ( 0.73 sec) VH5.inp -4.723625919 OK ( 0.76 sec) VO.inp -5.02348527 OK ( 0.72 sec) VOF3.inp -16.91659417 OK ( 0.71 sec) WCO6.inp -34.89602029 OK ( 0.70 sec) WF3.inp -14.2231714 OK ( 0.70 sec) WH.inp -2.875185233 OK ( 0.72 sec) WO.inp -5.716593969 OK ( 0.70 sec) WO2.inp -9.083343814 OK ( 0.80 sec) WO3.inp -12.47595054 OK ( 0.73 sec) XeF2.inp -11.66165246 OK ( 0.74 sec) XeF4.inp -19.41968132 OK ( 0.68 sec) XeOF4.inp -22.69838737 OK ( 0.73 sec) YF.inp -5.086907324 OK ( 0.69 sec) YF3.inp -12.98296312 OK ( 0.72 sec) YO.inp -4.448124159 OK ( 0.81 sec) ZnCl2.inp -9.468954219 OK ( 0.71 sec) ZnF2.inp -8.664635271 OK ( 0.75 sec) ZnH2.inp -2.045940206 OK ( 0.71 sec) ZnMe2.inp -8.387596065 OK ( 0.72 sec) ZrF.inp -5.413869626 OK ( 0.73 sec) ZrF3.inp -13.51472072 OK ( 0.75 sec) ZrO.inp -4.814646247 OK ( 0.71 sec) ZrO2.inp -8.204712147 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/xTB/regtest-gfn0-m4 (30 of 387) done in 54.84 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.16 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.17 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.08 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.38 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.43 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.10 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.25 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.20 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.62 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.68 sec) uo2_nvt.inp -14.81239534 OK ( 0.70 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.88 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.73 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.96 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.87 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.98 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.27 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.18 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.34 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.24 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.33 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.32 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.55 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.24 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.62 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.40 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.44 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.38 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.24 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.61 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.52 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.52 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.42 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.48 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.48 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.16 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.13 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.33 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.35 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 1.98 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 3.49 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.87 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.10 sec) UO2-4x4x4-core-forces.inp 4.975576e-12 OK ( 1.11 sec) UO2-4x4x4-core-shell-debug.inp 2.303402e-06 OK ( 1.47 sec) UO2-4x4x4-shell-forces.inp 4.993139e-12 OK ( 1.10 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.22 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.79 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.94 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.75 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.74 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.81 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.77 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.83 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/Fist/regtest-7-1 (31 of 387) done in 71.70 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 3.85 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 3.76 sec) ch2o_gapw_t3.inp 51.40053344 WRONG RESULT ( 6.63 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 7.68 sec) h2o_gapw_t5.inp 10.73255914 OK ( 3.95 sec) h2o_gapw_t6.inp 15.47954145 OK ( 5.12 sec) h2o_gapw_t7.inp 9.9903399 OK ( 8.80 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 3.66 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 5.61 sec) ch2o_gapw_xc_t3.inp 51.43249621 WRONG RESULT ( 8.05 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 8.40 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 4.09 sec) h2o_gapw_xc_t6.inp 9.937815356 OK ( 9.74 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-7 (32 of 387) done in 79.36 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 2.77 sec) h2o_check2.inp 5.8e-07 OK ( 3.81 sec) h2o_dip40.inp - OK ( 3.00 sec) h2o_dip41.inp - OK ( 2.79 sec) h2o_dip42.inp - OK ( 2.63 sec) h2o_dip43.inp - OK ( 3.07 sec) ch2o_dip44.inp - OK ( 2.70 sec) ch2o_dip45.inp - OK ( 2.39 sec) ch2o_dip46.inp - RUNTIME FAIL ( 7.39 sec) ch2o_dip47.inp - OK ( 5.61 sec) h2o_xc_dip40.inp - OK ( 2.70 sec) h2o_xc_dip41.inp - OK ( 2.95 sec) h2o_xc_dip42.inp - OK ( 2.72 sec) h2o_xc_dip43.inp - OK ( 3.18 sec) ch2o_xc_dip44.inp - OK ( 3.50 sec) ch2o_xc_dip45.inp - OK ( 4.09 sec) ch2o_xc_dip46.inp - RUNTIME FAIL ( 7.66 sec) ch2o_xc_dip47.inp - OK ( 5.82 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-6 (33 of 387) done in 68.79 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 1.26 sec) H2O-hfx-2.inp -75.88215018 WRONG RESULT ( 1.45 sec) H2O-hfx-3.inp -75.94811234 WRONG RESULT ( 1.27 sec) CH-hfx-md.inp -38.26470346 OK ( 3.19 sec) CH-hfx-md-2.inp -38.26470404 WRONG RESULT ( 3.48 sec) H2O_pw.inp -3.790936332 OK ( 2.88 sec) H2O_pw_a.inp -3.859607725 OK ( 2.93 sec) H2O_pw_b.inp -1.922509419 WRONG RESULT ( 2.81 sec) 4H2O-disk.inp -303.0080644 WRONG RESULT ( 6.09 sec) 4H2O-mix-disk-ram.inp -303.0083364 WRONG RESULT ( 6.61 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.4625189 WRONG RESULT ( 9.49 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 2.40 sec) H2-hfx-emd.inp -0.7669356591 OK ( 3.08 sec) H2O-hfx-emd.inp -16.87524841 WRONG RESULT ( 9.22 sec) H2O-hfx-emd-restart.inp -16.87549977 WRONG RESULT ( 6.80 sec) H2O-hfx-emd-ngs.inp -15.85402819 WRONG RESULT ( 5.87 sec) H2O-hfx-atprop.inp -16.95511918 WRONG RESULT ( 1.84 sec) H2O-hfx-ls-emd.inp -16.84194601 WRONG RESULT ( 6.45 sec) H2O-hfx-ls-rtp.inp -16.83980779 WRONG RESULT ( 3.34 sec) H2O-hfx-ls-rtp-bch.inp -16.83980173 WRONG RESULT ( 3.37 sec) H2O-hfx-ls-emd-bch.inp -16.84120513 WRONG RESULT ( 5.35 sec) H2O-hfx-ls-emd-ngs.inp -16.7863251 WRONG RESULT ( 6.57 sec) H2-full.inp -8.522368278 WRONG RESULT ( 2.99 sec) H2-ADMM-full.inp -8.855712553 OK ( 3.67 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx (34 of 387) done in 102.41 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 5.07 sec) h2o_f02.inp -17.00582466 OK ( 4.58 sec) h2o_f03.inp -17.00548875 OK ( 4.74 sec) h2o_f04.inp -17.10679698 OK ( 4.50 sec) h2o_f05.inp -17.09136193 OK ( 4.11 sec) h2o_f06.inp -16.55487975 OK ( 4.97 sec) h2o_f07.inp -17.00806156 OK ( 5.85 sec) h2o_f08.inp -17.12526296 OK ( 4.70 sec) h2o_f09.inp -17.21975281 OK ( 5.25 sec) h2o_f10.inp -17.02992442 WRONG RESULT ( 4.69 sec) h2o_f10b.inp -17.08536014 WRONG RESULT ( 5.80 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 6.41 sec) h2o_statefollow.inp -17.23201552 OK ( 2.77 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force (35 of 387) done in 63.45 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.69 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.63 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.71 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.74 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.72 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 2.59 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 2.25 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 2.45 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 2.08 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.50 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 2.72 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 2.78 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 2.67 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 2.51 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.80 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 12.04 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 5.49 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.52 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 2.58 sec) si8-smearing-rtp-dens.inp -31.02203456 OK ( 10.59 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97735046 OK ( 10.16 sec) H2O-dens-restart.inp -17.17842705 OK ( 1.23 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.37 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.28 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.37 sec) si8-smearing-rtp-dens-restart.inp -31.00986183 OK ( 4.80 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-rtp-5 (36 of 387) done in 87.26 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.88 sec) H+.TI.inp 0.01842623371 OK ( 1.02 sec) He2H-.inp -0.6421958419 OK ( 0.96 sec) H+-bloechl.inp 0.01842328533 OK ( 0.88 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 1.07 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.86 sec) H2O-bloechl.inp -17.15579834 OK ( 1.78 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 2.04 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 2.20 sec) CN.inp 0.751382 OK ( 0.83 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.45 sec) 2H2O_bsse.inp -0.000221 OK ( 1.33 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.05 sec) 3H2O_bsse.inp -1.271011 OK ( 1.72 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.67 sec) OH-H2O-bsse.inp -0.112213 OK ( 2.99 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.09 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.96 sec) H2O-ref-1.inp -17.14023455 OK ( 1.08 sec) H2O-ref-2.inp -17.14023456 OK ( 0.94 sec) H2O-ata.inp -17.14619638 OK ( 1.02 sec) CN-lowdin.inp 1 OK ( 0.92 sec) H-ROKS.inp -0.4743734409 OK ( 0.99 sec) N-ROKS.inp -9.728618982 OK ( 0.91 sec) O2-ROKS.inp -31.8628925 OK ( 1.75 sec) H+solv1.inp -0.1046040392 OK ( 1.77 sec) H2O-solv.inp -14.76967242 OK ( 1.55 sec) H2O-solv2.inp -14.76967242 OK ( 1.52 sec) H2O-xc_none.inp -13.34544294 OK ( 1.34 sec) dynamics.inp -15.53408184 OK ( 0.84 sec) CH3OH.inp - OK ( 0.91 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.41 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.52 sec) dynamics-2.inp -17.19699428 OK ( 1.49 sec) ghost_overlap.inp -17.10554013 OK ( 1.28 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.37 sec) NO2-mulliken.inp 1 OK ( 1.33 sec) NO2-lowdin.inp 1 OK ( 1.44 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.99 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 2.88 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 9.72 sec) CeO2.inp -64.41562845 OK ( 1.47 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-gpw-3 (37 of 387) done in 65.25 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.83 sec) ch2o-2.inp -5.750873689 OK ( 0.79 sec) ch2o-3.inp -5.754630608 OK ( 0.98 sec) H+.inp 0.2349995295 OK ( 1.03 sec) ch2o-4.inp -5.750873916 OK ( 0.97 sec) ch2o-5.inp -5.754630732 OK ( 1.39 sec) ch2o.inp -5.750873918 OK ( 0.84 sec) ch2o-r.inp -5.750873918 OK ( 0.76 sec) ch2o-p.inp -5.750873918 OK ( 0.70 sec) co.inp -5.049808951 OK ( 0.75 sec) h2o-1.inp -130.5570116 OK ( 1.89 sec) h2o-2.inp -130.5467146 OK ( 1.57 sec) h2o-3.inp -130.5425 OK ( 2.14 sec) h2o-4.inp -130.557012 OK ( 1.80 sec) h2o.inp -130.4137813 OK ( 1.23 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.96 sec) ch2o-ot1.inp -5.758177607 OK ( 0.86 sec) ch2o-ot2.inp -5.753139362 OK ( 0.86 sec) ch2o-ot3.inp -5.742387139 OK ( 0.79 sec) ch2o-ot4.inp -5.714822833 OK ( 0.76 sec) ch2o-ot6.inp -5.757344963 OK ( 0.76 sec) h2o-5.inp -130.5570116 OK ( 2.07 sec) test-lsd.inp -5.758787025 OK ( 1.13 sec) fa_atprop.inp -5.754630732 OK ( 1.00 sec) fa2_atprop.inp -5.750873918 OK ( 0.77 sec) h2o_atprop.inp -130.5560941 OK ( 3.90 sec) h2o_md.inp -130.4351152 OK ( 2.51 sec) h2o_emd.inp -4.065227542 OK ( 2.12 sec) h2o_rtp.inp -4.065528557 OK ( 1.41 sec) c2h2_emd_mix.inp -3.915844418 OK ( 2.85 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.95 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 2.01 sec) h2o_disp1.inp -130.4137813 OK ( 1.30 sec) h2o_disp2.inp -130.7583561 OK ( 1.58 sec) h2o_disp3.inp -130.7654298 OK ( 2.99 sec) h2o-6.inp -131.2533725 OK ( 4.41 sec) h2o-7.inp -131.2653676 OK ( 3.58 sec) h2o-atprop1.inp -130.7776363 OK ( 3.36 sec) h2o-atprop2.inp -131.6809955 OK ( 3.06 sec) h2o-atprop3.inp -131.3346589 OK ( 2.84 sec) c_kp1.inp -13.76936385 OK ( 1.80 sec) c_kp2.inp -13.76786046 OK ( 2.06 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/DFTB/regtest-scc (38 of 387) done in 72.36 sec >>> /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 2.29 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 2.29 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 2.70 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 2.70 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.70 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 2.70 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 2.19 sec) h2_gapw_pp_2-2.inp:M092 4.08440577 OK ( 2.19 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 2.54 sec) h2_gapw_pp_2-3.inp:M092 6.33491633 OK ( 2.54 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 2.91 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 2.91 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 2.10 sec) h2_gpw_pp_2-2.inp:M092 4.08481739 OK ( 2.10 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 2.36 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 2.36 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 2.43 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 2.43 sec) h2o_gapw_2-2.inp:E_total -76.01184476 WRONG RESULT ( 2.65 sec) h2o_gapw_2-2.inp:M092 77.48411014 WRONG RESULT ( 2.65 sec) ch2_gapw_2-3.inp:E_total -38.91914469 WRONG RESULT ( 4.41 sec) ch2_gapw_2-3.inp:M092 50.38753527 WRONG RESULT ( 4.41 sec) ch2_gapw_pp_2-3.inp:E_total -6.516098306 WRONG RESULT ( 4.83 sec) ch2_gapw_pp_2-3.inp:M092 17.95901668 WRONG RESULT ( 4.83 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 4.38 sec) ch2_gpw_pp_2-3.inp:M092 17.95513292 OK ( 4.38 sec) <<< /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-as-1 (39 of 387) done in 76.98 sec Got more than 50 errors, aborting... ------------------------------- Errors --------------------------------- xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hf-3c/o2.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-09, 'ref': -147.62476019079045} Difference too large: 4.96e-08 > 1e-09, value: -147.62476750747538. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-rpa-sigma/RPA_SIGMA_H2O_minimax.inp.out Spec: {'matcher': 'M011', 'tol': 1e-09, 'ref': -17.190139749033445} Difference too large: 1.54e-05 > 1e-09, value: -17.190404437237483. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-5/h2o_dip17.inp.out Spec: {'matcher': 'M086', 'tol': 1e-08, 'ref': 0.105779050446} Difference too large: 5.46e-02 > 1e-08, value: 0.111559441619. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-5/h2o_dip22.inp.out Spec: {'matcher': 'M086', 'tol': 1e-08, 'ref': 0.135209164224} Difference too large: 5.59e-04 > 1e-08, value: 0.135284754899. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-5/h2o_dip35.inp.out Spec: {'matcher': 'M086', 'tol': 1e-05, 'ref': 0.1522249946} Difference too large: 2.28e+00 > 1e-05, value: 0.499095247981. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-5/h2o_dip36.inp.out Spec: {'matcher': 'M086', 'tol': 1e-05, 'ref': 0.15222507823} Difference too large: 7.12e-02 > 1e-05, value: 0.163057260429. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw/h2o_t03.inp.out Total energy: -17.25718798820590 outer SCF iter = 1 RMS gradient = 0.55E-07 energy = -17.2571879882 outer SCF loop converged in 1 iterations or 7 steps ******************************************************************************* ** ** ** ######## ####### ####### ######## ####### ######## ** ** ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ###### ####### ## ** ** ## ## ## ## ## ## ## ## ** ** ## ####### ####### ## ## ## ** ** ** ******************************************************************************* KERNEL| NONE KERNEL| Spin symmetry of excitations Singlet TDDFPT| Number of states calculated 1 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 10.94441 Number of active states: 76 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.0 3.3307E-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 10.94441 -4.8691E-01 -2.1124E-05 -7.2155E-04 6.35689E-02 TDDFPT : CheckSum = 0.402200E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 10.94441 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 10.94441 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.4021997304 Total Energy [Hartree] -16.8549882578 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -16.854988257788943 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -16.85460898 -16.85498826 -0.18964075 -0.11268470 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.18964075 -0.11268470 0.07695606 68.29 ******************************************************************************* * ___ * * / \ * * [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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw/h2o_t04.inp.out - Create Matrix SQRT(S) - ------------------------------------------------------------------------------- Lanczos converged: T threshold: 0.100E-03 Est. extremal eigenvalues: 0.456E+01 0.192E-01 Est. condition number : 0.237E+03 Order= 3 NS sqrt iter 1 1.00000000 0.115E+01 0.002 19.212 NS sqrt iter 2 1.00000000 0.743E+00 0.002 28.937 NS sqrt iter 3 1.00000000 0.460E+00 0.002 29.721 NS sqrt iter 4 1.00000000 0.265E+00 0.002 30.092 NS sqrt iter 5 1.00000000 0.892E-01 0.002 30.497 NS sqrt iter 6 1.00000000 0.443E-02 0.002 30.500 NS sqrt iter 7 1.00000000 0.695E-06 0.002 23.177 Symmetrizing Results Final NS sqrt iter 7 1.00000000 0.987E-12 ------------------------------------------------------------------------------- - TDDFPT Initial Guess - ------------------------------------------------------------------------------- State Occupied -> Virtual Excitation number orbital orbital energy (eV) ------------------------------------------------------------------------------- 1 4 5 10.94839 Number of active states: 76 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.0 4.6158E-01 0 2 0.0 5.3122E-03 0 3 0.0 3.1774E-05 0 4 0.0 6.7576E-07 0 5 0.0 4.6881E-09 0 6 0.0 8.2710E-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 -1.75725 5.0360E-01 -3.3622E-06 -2.4306E-07 -1.09184E-02 TDDFPT : CheckSum = 0.645776E-01 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 -1.75725 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 -1.75725 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] -0.0645775973 Total Energy [Hartree] -17.3217453960 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.321745396008410 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -17.32188291 -17.32174540 0.06875902 0.07192967 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z 0.06875902 0.07192967 0.00317066 -4.41 ******************************************************************************* * ___ * * / \ * * [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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw/h2o_t08.inp.out ** ######## ####### ####### ######## ####### ######## ** ** ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ###### ####### ## ** ** ## ## ## ## ## ## ## ## ** ** ## ####### ####### ## ## ## ** ** ** ******************************************************************************* KERNEL| FULL FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized} KERNEL| Exact Exchange KERNEL| Spin symmetry of excitations Singlet TDDFPT| Number of states calculated 1 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 11.41034 Number of active states: 76 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.1 7.4557E-02 0 2 0.1 1.7105E-03 0 3 0.1 3.8974E-05 0 4 0.1 8.7894E-08 0 5 0.1 8.9415E-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 5.1620E-01 1.9974E-06 -4.8897E-06 6.09343E-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] 0.3430161147 Total Energy [Hartree] -16.9084470672 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -16.908447067229517 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -16.90805318 -16.90844707 -0.19694164 -0.19296345 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.19694164 -0.19296345 0.00397819 2.06 ******************************************************************************* * ___ * * / \ * * [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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw/h2o_t12.inp.out ** ######## ####### ####### ######## ####### ######## ** ** ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ###### ####### ## ** ** ## ## ## ## ## ## ## ## ** ** ## ####### ####### ## ## ## ** ** ** ******************************************************************************* KERNEL| FULL FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized} KERNEL| Exact Exchange KERNEL| Spin symmetry of excitations Triplet TDDFPT| Number of states calculated 1 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 11.54710 Number of active states: 76 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.1 1.0221E-01 0 2 0.1 3.5636E-03 0 3 0.1 9.3591E-06 0 4 0.1 5.9776E-08 0 5 0.1 2.0566E-10 1 ------------------------------------------------------------------------------- - TDDFPT run converged in 5 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 8.66858 0.0000E+00 0.0000E+00 0.0000E+00 0.00000E+00 TDDFPT : CheckSum = 0.318564E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 8.66858 eV 4 5 0.997648 ------------------------------------------------------------------------------- Ground state orbital alignment: 1.000000[MinVal] 1.000000[Average] Excitation vector alignment: 1.000000 Calculate properties for state: 1 with excitation energy 8.66858 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.3185643654 Total Energy [Hartree] -16.9318595161 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -16.931859516143081 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -16.93145509 -16.93185952 -0.20221530 -0.19250852 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.20221530 -0.19250852 0.00970678 5.04 ******************************************************************************* * ___ * * / \ * * [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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw/ft1.inp.out ------------------------------------------------------------------------------- 1 6 7 6.62161 Number of active states: 180 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- 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 9.0313E-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 1.9518E-03 0 *** WARNING in pw/ps_wavelet_methods.F:238 :: Density non-zero on the *** *** edges of the unit cell: wrong results in WAVELET solver *** 3 0.1 3.7497E-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 2.0502E-06 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 2.6006E-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 *** 6 0.1 2.0382E-09 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 4.10987 -3.5757E-04 -3.4716E-03 2.3906E-03 1.80184E-06 TDDFPT : CheckSum = 0.151035E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 4.10987 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 4.10987 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1510350678 Total Energy [Hartree] -22.7679236906 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.767923690631214 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -22.76747818 -22.76792369 -0.22275373 -0.16898680 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.22275373 -0.16898680 0.05376693 31.82 ******************************************************************************* * ___ * * / \ * * [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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw/ft2.inp.out ** ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ###### ####### ## ** ** ## ## ## ## ## ## ## ## ** ** ## ####### ####### ## ## ## ** ** ** ******************************************************************************* KERNEL| FULL FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized} KERNEL| ADMM Exact Exchange KERNEL| Symmetric ADMM Kernel KERNEL| Spin symmetry of excitations Singlet TDDFPT| Number of states calculated 1 TDDFPT| Number of Davidson iterations 50 TDDFPT| Davidson iteration convergence 0.367E-07 TDDFPT| Max. number of Krylov space vectors 5000 TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total 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 -3.8849E-12 1.8590E-11 2.1726E-12 3.60553E-23 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] 0.1480101564 Total Energy [Hartree] -22.7135836969 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.713583696865921 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -22.71334048 -22.71358370 -0.12160931 -0.12152107 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.12160931 -0.12152107 0.00008824 0.07 ******************************************************************************* * ___ * * / \ * * [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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-gapw/ft3.inp.out ** ## ## ## ## ## ###### ####### ## ** ** ## ## ## ## ## ## ## ## ** ** ## ####### ####### ## ## ## ** ** ** ******************************************************************************* KERNEL| FULL FUNCTIONAL| PBE: FUNCTIONAL| J.P.Perdew, K.Burke, M.Ernzerhof, Phys. Rev. Letter, vol. 77, n 18, FUNCTIONAL| pp. 3865-3868, (1996)sx=0.750sc=1.000{spin unpolarized} KERNEL| ADMM Exact Exchange KERNEL| Apply ADMM Kernel XC KERNEL| Symmetric ADMM Kernel KERNEL| Spin symmetry of excitations Singlet TDDFPT| Number of states calculated 1 TDDFPT| Number of Davidson iterations 50 TDDFPT| Davidson iteration convergence 0.367E-07 TDDFPT| Max. number of Krylov space vectors 5000 TDDFPT| Molecular Orbitals: Spin AOs Occ Virt Total TDDFPT| 1 36 6 30 36 ------------------------------------------------------------------------------- - TDDFPT Initial Guess - ------------------------------------------------------------------------------- State Occupied -> Virtual Excitation number orbital orbital energy (eV) ------------------------------------------------------------------------------- 1 6 7 6.58482 Number of active states: 180 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- 1 0.1 9.1229E-02 0 2 0.1 1.7883E-03 0 3 0.1 3.1194E-05 0 4 0.1 5.6019E-07 0 5 0.1 1.2429E-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 4.05282 -6.9742E-11 -4.1722E-12 3.4116E-11 6.00243E-22 TDDFPT : CheckSum = 0.148938E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 4.05282 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 4.05282 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1489383899 Total Energy [Hartree] -22.7353652737 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.735365273691780 DEBUG| Atom E(z + 0.0010) E(z - 0.0010) f(numerical) f(analytical) DEBUG| 1 -22.73506490 -22.73536527 -0.15018550 -0.14673532 DEBUG| Atom Coordinate f(numerical) f(analytical) Difference Error [%] DEBUG| 1 z -0.15018550 -0.14673532 0.00345018 2.35 ******************************************************************************* * ___ * * / \ * * [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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4/test02.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.02132} Difference too large: 9.79e-06 > 5e-06, value: 1.02131. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4/test03.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.02132} Difference too large: 4.90e-04 > 5e-06, value: 1.02082. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4/test07.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.01792} Difference too large: 9.82e-06 > 5e-06, value: 1.01791. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4/test10.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 0.997064} Difference too large: 2.01e-05 > 5e-06, value: 0.997084. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4/test12.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.05058} Difference too large: 5.71e-05 > 5e-06, value: 1.05064. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4/test16.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.06367} Difference too large: 8.93e-04 > 5e-06, value: 1.06462. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4/test17.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.70669} Difference too large: 1.58e-04 > 5e-06, value: 1.70696. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-4/test22.inp.out Spec: {'matcher': 'M037', 'tol': 5e-06, 'ref': 1.09138} Difference too large: 4.40e-04 > 5e-06, value: 1.09186. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-3/h2o_f26.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -16.75786293655539} Difference too large: 1.41e-05 > 5e-11, value: -16.75762722698744. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-3/h2o_f27.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -16.75663934879697} Difference too large: 5.76e-03 > 5e-11, value: -16.85317279013143. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-3/h2o_f28.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -16.74272726322907} Difference too large: 3.56e-05 > 5e-11, value: -16.74332293078375. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-3/h2o_f29.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -17.20900690890817} Difference too large: 4.10e-06 > 5e-11, value: -17.20907754988904. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force-3/h2o_f31.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-11, 'ref': -17.21362922338148} Difference too large: 7.67e-06 > 5e-11, value: -17.21376127225635. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-7/ch2o_gapw_t3.inp.out Spec: {'matcher': 'M087', 'tol': 1e-05, 'ref': 51.4019909196} Difference too large: 2.84e-05 > 1e-05, value: 51.4005334428. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-7/ch2o_gapw_xc_t3.inp.out Spec: {'matcher': 'M087', 'tol': 1e-05, 'ref': 51.3981803741} Difference too large: 6.68e-04 > 1e-05, value: 51.4324962102. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-6/ch2o_dip46.inp.out ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- State Exc. energy (eV) Convergence (eV) 1 3.9602197 -2.5275E+00 1 0.1 9.2882E-02 0 State Exc. energy (eV) Convergence (eV) 1 3.9154452 -4.4775E-02 2 0.1 1.6454E-03 0 State Exc. energy (eV) Convergence (eV) 1 3.9149944 -4.5073E-04 3 0.1 1.6564E-05 0 State Exc. energy (eV) Convergence (eV) 1 3.9149889 -5.5529E-06 4 0.1 2.0406E-07 0 State Exc. energy (eV) Convergence (eV) 1 3.9149884 -4.2946E-07 5 0.1 1.5782E-08 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 3.91499 -2.6687E-06 -3.1756E-04 1.1686E-04 1.09833E-08 TDDFPT : CheckSum = 0.143873E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 3.91499 eV 6 7 0.998417 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - Natural Orbital analysis - ------------------------------------------------------------------------------- STATE NR. 1 3.91499 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 3.91499 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1438731841 Total Energy [Hartree] -22.7383432032 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.738343203195285 DEBUG|========================= DIPOLE MOMENTS ================================ DEBUG| Coordinate D(numerical) D(analytical) Difference Error [%] DEBUG| x skipped 0.00023018 DEBUG| y skipped -0.00030309 DEBUG| z -0.86292873 -0.87375466 -0.108E-01 1.239 DEBUG|========================================================================= DIPOLE : CheckSum = -0.873827573272E+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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-debug-6/ch2o_xc_dip46.inp.out ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - TDDFPT WAVEFUNCTION OPTIMIZATION - ------------------------------------------------------------------------------- Step Time Convergence Conv. states ------------------------------------------------------------------------------- State Exc. energy (eV) Convergence (eV) 1 4.0038307 -2.5371E+00 1 0.1 9.3238E-02 0 State Exc. energy (eV) Convergence (eV) 1 3.9609871 -4.2844E-02 2 0.1 1.5745E-03 0 State Exc. energy (eV) Convergence (eV) 1 3.9605790 -4.0816E-04 3 0.1 1.5000E-05 0 State Exc. energy (eV) Convergence (eV) 1 3.9605744 -4.5983E-06 4 0.1 1.6899E-07 0 State Exc. energy (eV) Convergence (eV) 1 3.9605743 -5.8660E-09 5 0.1 2.1557E-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 3.96057 8.2278E-06 1.0096E-05 -5.0341E-06 1.89185E-11 TDDFPT : CheckSum = 0.145548E+00 ------------------------------------------------------------------------------- - Excitation analysis - ------------------------------------------------------------------------------- State Occupied Virtual Excitation number orbital orbital amplitude ------------------------------------------------------------------------------- 1 3.96057 eV 6 7 0.998469 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - Natural Orbital analysis - ------------------------------------------------------------------------------- STATE NR. 1 3.96057 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 3.96057 eV !--------------------------- Excited State Energy ----------------------------! Results for Excited State Nr. 1 Excitation Energy [Hartree] 0.1455484355 Total Energy [Hartree] -22.7452130035 !-----------------------------------------------------------------------------! ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -22.745213003495618 DEBUG|========================= DIPOLE MOMENTS ================================ DEBUG| Coordinate D(numerical) D(analytical) Difference Error [%] DEBUG| x skipped -0.00091484 DEBUG| y skipped 0.00062134 DEBUG| z -0.93018218 -0.86542407 0.648E-01 -7.483 DEBUG|========================================================================= DIPOLE : CheckSum = -0.865717570082E+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 Abort(1) on node 0 (rank 0 in comm 0): application called MPI_Abort(MPI_COMM_WORLD, 1) - process 0 Runtime failure with code 1. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-2.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-14, 'ref': -75.88215405089235} Difference too large: 5.10e-08 > 1e-14, value: -75.88215018112942. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-3.inp.out Spec: {'matcher': 'E_total', 'tol': 6e-14, 'ref': -75.94816659625211} Difference too large: 7.14e-07 > 6e-14, value: -75.94811233885338. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/CH-hfx-md-2.inp.out Spec: {'matcher': 'M002', 'tol': 4e-11, 'ref': -38.26470346} Difference too large: 1.53e-08 > 4e-11, value: -38.2647040447. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O_pw_b.inp.out Spec: {'matcher': 'M022', 'tol': 1e-14, 'ref': -1.9225142273} Difference too large: 2.50e-06 > 1e-14, value: -1.9225094193. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/4H2O-disk.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-13, 'ref': -303.0074785907947} Difference too large: 1.93e-06 > 5e-13, value: -303.0080644313381. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/4H2O-mix-disk-ram.inp.out Spec: {'matcher': 'E_total', 'tol': 5e-13, 'ref': -303.0074785907935} Difference too large: 2.83e-06 > 5e-13, value: -303.008336376341. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/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: 1.50e-03 > 5e-13, value: -303.46251885092676. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-emd.inp.out Spec: {'matcher': 'M002', 'tol': 1e-11, 'ref': -16.875928042} Difference too large: 4.03e-05 > 1e-11, value: -16.8752484059. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-emd-restart.inp.out Spec: {'matcher': 'M002', 'tol': 2e-11, 'ref': -16.875928042} Difference too large: 2.54e-05 > 2e-11, value: -16.8754997675. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-emd-ngs.inp.out Spec: {'matcher': 'M002', 'tol': 1e-11, 'ref': -15.8581093292} Difference too large: 2.57e-04 > 1e-11, value: -15.8540281881. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-atprop.inp.out Spec: {'matcher': 'E_total', 'tol': 8e-14, 'ref': -16.95511512921416} Difference too large: 2.39e-07 > 8e-14, value: -16.95511917607503. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-ls-emd.inp.out Spec: {'matcher': 'M002', 'tol': 1e-14, 'ref': -16.8398027926} Difference too large: 1.27e-04 > 1e-14, value: -16.8419460106. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-ls-rtp.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-12, 'ref': -16.83980778496808} Difference too large: 4.59e-10 > 1e-12, value: -16.83980779269464. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-ls-rtp-bch.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-12, 'ref': -16.83980778496808} Difference too large: 3.60e-07 > 1e-12, value: -16.83980172504614. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-ls-emd-bch.inp.out Spec: {'matcher': 'M002', 'tol': 1e-14, 'ref': -16.8398023991} Difference too large: 8.33e-05 > 1e-14, value: -16.8412051283. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2O-hfx-ls-emd-ngs.inp.out Spec: {'matcher': 'M002', 'tol': 1e-14, 'ref': -16.7860791145} Difference too large: 1.47e-05 > 1e-14, value: -16.7863251015. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-hfx/H2-full.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-13, 'ref': -8.52236909125538} Difference too large: 9.54e-08 > 1e-13, value: -8.52236827844445. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force/h2o_f10.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-11, 'ref': -17.02954820220558} Difference too large: 2.21e-05 > 1e-11, value: -17.02992442108427. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-tddfpt-force/h2o_f10b.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-11, 'ref': -17.08503045954974} Difference too large: 1.93e-05 > 1e-11, value: -17.0853601364381. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-as-1/h2o_gapw_2-2.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-12, 'ref': -76.01197041050612} Difference too large: 1.65e-06 > 1e-12, value: -76.01184476246041. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-as-1/h2o_gapw_2-2.inp.out Spec: {'matcher': 'M092', 'tol': 1e-08, 'ref': 77.48403318} Difference too large: 9.93e-07 > 1e-08, value: 77.48411014. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-as-1/ch2_gapw_2-3.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-12, 'ref': -38.91914381184247} Difference too large: 2.26e-08 > 1e-12, value: -38.9191446906427. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-as-1/ch2_gapw_2-3.inp.out Spec: {'matcher': 'M092', 'tol': 1e-08, 'ref': 50.38752368} Difference too large: 2.30e-07 > 1e-08, value: 50.38753527. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-as-1/ch2_gapw_pp_2-3.inp.out Spec: {'matcher': 'E_total', 'tol': 1e-12, 'ref': -6.51646227467145} Difference too large: 5.59e-05 > 1e-12, value: -6.51609830577594. xxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxxx /opt/cp2k/regtesting/local/psmp/TEST-2025-08-20_14-18-11/QS/regtest-as-1/ch2_gapw_pp_2-3.inp.out Spec: {'matcher': 'M092', 'tol': 1e-08, 'ref': 17.95445524} Difference too large: 2.54e-04 > 1e-08, value: 17.95901668. ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=29.70, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=10.16, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=9.23, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=6.58, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=4.84, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=2.90, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 9 Number of WRONG tests 46 Number of CORRECT tests 843 Total number of tests 898 Summary: correct: 843 / 898; wrong: 46; failed: 9; 6min 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: psmp] Error 2 make: *** [Makefile:125: test] Error 2 ---> Removed intermediate container c78fabfadd87 ---> 0494e6341121 Step 43/44 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 6034d2b2fcaa ---> Removed intermediate container 6034d2b2fcaa ---> 28f4d27a1b3d Step 44/44 : ENTRYPOINT [] ---> Running in 770149c35de4 ---> Removed intermediate container 770149c35de4 ---> e9b3f8f21126 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built e9b3f8f21126 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-intel-oneapi-hpckit-psmp:master Pushing new image... done. #################### Running Image cp2k-intel-oneapi-hpckit-psmp #################### EndDate: 2025-08-20 14:27:27+00:00