StartDate: 2025-09-17 11:40:53+00:00 CpuId: 22x Intel Xeon (unknown type) (Sapphire Rapids) [Sapphire Rapids] {Sunny Cove}, 10nm+ CommitSHA: b17b32804ccc658105b1ed1056ed3361735a8e97 CommitTime: 2025-09-15 14:49:23 +0200 CommitAuthor: Hans Pabst CommitSubject: Removed redundant dummy arguments #################### Building Image cp2k-intel-ifx-ssmp #################### Dockerfile: /tools/docker/Dockerfile.test_intel-ifx-ssmp Build-Path: / Build-Args: GIT_COMMIT_SHA=b17b32804ccc658105b1ed1056ed3361735a8e97 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 406.1MB Step 1/44 : FROM intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu24.04 2025.2.2-0-devel-ubuntu24.04: Pulling from intel/oneapi-hpckit baa9e71a063a: Already exists 5831777e2387: Already exists 6d31cb0008da: Already exists 6d5cb6257002: Already exists b030369a8e59: Already exists c35937b563dc: Already exists 8f71ae714ff0: Already exists 02ef5ca3acc1: Already exists 3389d077c16f: Already exists Digest: sha256:6bf2366fa8253cb75868e56b9a0ea60fac7b67f189941d6158c3be708d47dc30 Status: Downloaded newer image for intel/oneapi-hpckit:2025.2.2-0-devel-ubuntu24.04 ---> edc5bad68081 Step 2/44 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 5a3769670d4c Step 3/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 7d5ff8e50ae5 Step 4/44 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 39fc407f69d2 Step 5/44 : RUN mkdir scripts ---> Using cache ---> fc7eda006684 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 ---> 514c3e02d8b8 Step 7/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> bc91a823792d 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 ---> 1459e27acb97 Step 9/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 3b1204e14609 Step 10/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 86ea7ccfdff2 Step 11/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 9a536fb8cbb8 Step 12/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> b4c78c1a5c34 Step 13/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> d364aecb298a Step 14/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> b20349d8c921 Step 15/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> f35b65c4ba39 Step 16/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 9632e04eb765 Step 17/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> b0712910b907 Step 18/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 45e989a72f77 Step 19/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 7724e09b0de8 Step 20/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 43148527a391 Step 21/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 70ac319cbc95 Step 22/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 4273d406a93d Step 23/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 51eaeaf51fe7 Step 24/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 6fa429f0aed3 Step 25/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> c3e71abc1377 Step 26/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> ba781b2e001b Step 27/44 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 75e4635f0c67 Step 28/44 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 8207da384812 Step 29/44 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 1f3afa226cbb Step 30/44 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 3283ec79cef8 Step 31/44 : WORKDIR /opt/cp2k ---> Using cache ---> 4822d17a639b Step 32/44 : COPY ./Makefile . ---> Using cache ---> 7fca08fb3647 Step 33/44 : COPY ./src ./src ---> 0a853cc26d1c Step 34/44 : COPY ./exts ./exts ---> 84ed0c47e241 Step 35/44 : COPY ./tools/build_utils ./tools/build_utils ---> 0b28e6ef6382 Step 36/44 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.ssmp ./arch/" ---> Running in 3ac599fe0af9 './arch/local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' ---> Removed intermediate container 3ac599fe0af9 ---> c78d3572ed90 Step 37/44 : COPY ./data ./data ---> 0d80d25db103 Step 38/44 : COPY ./tests ./tests ---> 48264ea7108d Step 39/44 : COPY ./tools/regtesting ./tools/regtesting ---> 946273d5cfe1 Step 40/44 : ARG TESTOPTS="--mpiexec mpiexec" ---> Running in 4c80b5841e3f ---> Removed intermediate container 4c80b5841e3f ---> e805747c7a68 Step 41/44 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 2773f1b47c5f Step 42/44 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh 'local' 'ssmp' |& tee report.log && rm -rf regtesting" ---> Running in d1c36882c0ba Compiling cp2k... done. ========== Running Regtests ========== WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Discovering programs ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Removing stale archives for ssmp ... Resolving dependencies for ssmp ... make -C /opt/cp2k/exts/dbcsr -f /opt/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/opt/cp2k/arch/local.ssmp \ LIBDIR=/opt/cp2k/lib/local/ssmp/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/local/ssmp/exts/dbcsr \ USE_ACCEL="" \ ACC="" \ ACCFLAGS="" Removing stale archives ... Resolving dependencies ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available echo unknown revision > "/opt/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: ------------------------- System information ----------------------------- Linux 6.6.93+ x86_64 ldd (Ubuntu GLIBC 2.39-0ubuntu8.5) 2.39 --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 8388608 8388608 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 353966 353966 signals STACK max stack size unlimited unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = /opt/intel/oneapi/compiler/2025.2/bin/icx CXX = /opt/intel/oneapi/compiler/2025.2/bin/icpx AR = ar -r FC = /opt/intel/oneapi/compiler/2025.2/bin/ifx LD = /opt/intel/oneapi/compiler/2025.2/bin/ifx # DFLAGS = -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 # WFLAGS = # FCDEBFLAGS = CFLAGS = -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops $(PROFOPT) -m64 -I/opt/intel/oneapi/mkl/2025.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.6/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.15/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.1/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.5.0/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-2025.2.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/IntelLLVM-2025.2.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/tblite/IntelLLVM-2025.2.1' -std=c17 -Wall $(DFLAGS) CXXFLAGS = -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops $(PROFOPT) -m64 -I/opt/intel/oneapi/mkl/2025.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.6/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.15/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.1/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.5.0/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-2025.2.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/IntelLLVM-2025.2.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/tblite/IntelLLVM-2025.2.1' -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/2025.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.6/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.15/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.1/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.5.0/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-2025.2.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/IntelLLVM-2025.2.1' -I'/opt/cp2k-toolchain/install/tblite-0.5.0/include/tblite/IntelLLVM-2025.2.1' $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/gmp-6.3.0/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-7.0.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxc-7.0.0/lib' -L'/opt/cp2k-toolchain/install/greenX-2.2/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/greenX-2.2/lib' -L'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.7.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/COSMA-2.7.0/lib' -L'/opt/cp2k-toolchain/install/gsl-2.8/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/gsl-2.8/lib' -L'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.14.6/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/hdf5-1.14.6/lib' -L'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/spglib-2.5.0/lib' -L'/opt/cp2k-toolchain/install/libvori-220621/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/libvori-220621/lib' -L'/opt/cp2k-toolchain/install/pugixml-1.15/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/pugixml-1.15/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.1.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpFFT-1.1.1/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/SpLA-1.6.1/lib' -L'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' -Wl,-rpath,'/opt/cp2k-toolchain/install/trexio-2.5.0/lib' -L'/opt/cp2k-toolchain/install/tblite-0.5.0/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 -lsymspg -l:libhdf5_fortran.a -l:libhdf5_f90cstub.a -l:libhdf5.a -lz -lxsmmf -lxsmmext -lxsmm -ldl -lpthread -lGXCommon -lgx_ac -lgx_minimax -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lgmp -lgmpxx -L/opt/intel/oneapi/mkl/2025.2/lib/intel64 -Wl,-rpath,/opt/intel/oneapi/mkl/2025.2/lib/intel64 -Wl,--start-group -lmkl_gf_lp64 -lmkl_sequential -lmkl_core -Wl,--end-group -lpthread -lm -ldl -Wl,--start-group -lpace -lyaml-cpp-pace -lcnpy -Wl,--end-group -lstdc++ -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 # # Required due to memory leak that occurs if high optimisations are used mp2_optimize_ri_basis.o: mp2_optimize_ri_basis.F $(FC) -c $(subst -O2,-O0,$(FCFLAGS)) $< # Required due to SEGFAULTS occurring for higher optimisation levels paw_basis_types.o: paw_basis_types.F $(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $< # Reduce compilation time hfx_contraction_methods.o: hfx_contraction_methods.F $(FC) -c $(subst -O2,-O1,$(FCFLAGS)) $< -------------------------- Build-Tools ----------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available =========== FC (ssmp) =========== /opt/intel/oneapi/compiler/2025.2/bin/ifx --version ifx (IFX) 2025.2.1 20250806 Copyright (C) 1985-2025 Intel Corporation. All rights reserved. =========== CC (ssmp) =========== /opt/intel/oneapi/compiler/2025.2/bin/icx --version Intel(R) oneAPI DPC++/C++ Compiler 2025.2.1 (2025.2.0.20250806) Target: x86_64-unknown-linux-gnu Thread model: posix InstalledDir: /opt/intel/oneapi/compiler/2025.2/bin/compiler Configuration file: /opt/intel/oneapi/compiler/2025.2/bin/compiler/../icx.cfg =========== AR (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.42 Copyright (C) 2024 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.3 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2020 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python3 --version Python 3.12.3 ----------------------- External Modules --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.8.0 (2024-12-11) ---------------------------- Modules ------------------------------------- Module system not installed. WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 1 OpenMP threads: 2 GPU devices: 0 Workers: 11 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18 MPI exec: mpiexec -n {N} Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False Binary dir: /opt/cp2k/exe/local VERSION: ssmp Flags: omp,ifx,libint,fftw3,libxc,libgrpp,ace,xsmm,spglib,mkl,libdftd4,mctc-lib,tblite,libvori,libbqb,hdf5,trexio,greenx ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping QS/regtest-hf-3c because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-laplace because its requirements are not satisfied. Skipping QS/regtest-rpa-sigma because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-cusolver because its requirements are not satisfied. Skipping QS/regtest-dlaf because its requirements are not satisfied. Skipping QS/regtest-dlaf-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-gapw because its requirements are not satisfied. Skipping QS/regtest-tddfpt-4 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-3 because its requirements are not satisfied. Skipping QS/regtest-debug-5 because its requirements are not satisfied. Skipping QS/regtest-debug-7 because its requirements are not satisfied. Skipping QS/regtest-hfx because its requirements are not satisfied. Skipping QS/regtest-debug-6 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force because its requirements are not satisfied. Skipping QS/regtest-ec because its requirements are not satisfied. Skipping QS/regtest-as-1 because its requirements are not satisfied. Skipping QS/regtest-gpw-1 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-2 because its requirements are not satisfied. Skipping QS/regtest-ec-force because its requirements are not satisfied. Skipping QS/regtest-embed because its requirements are not satisfied. Skipping SIRIUS/regtest-1 because its requirements are not satisfied. Skipping QS/regtest-gapw_xc because its requirements are not satisfied. Skipping QS/regtest-xastdp because its requirements are not satisfied. Skipping QS/regtest-rixs because its requirements are not satisfied. Skipping QS/regtest-dcdft-force because its requirements are not satisfied. Skipping QS/regtest-admm-gapw because its requirements are not satisfied. Skipping QS/regtest-ed because its requirements are not satisfied. Skipping QS/regtest-kp-2 because its requirements are not satisfied. Skipping QS/regtest-gw-cubic because its requirements are not satisfied. Skipping QS/regtest-dcdft-stress because its requirements are not satisfied. Skipping QS/regtest-ec-stress because its requirements are not satisfied. Skipping QS/regtest-debug-4 because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-admm-2 because its requirements are not satisfied. Skipping QS/regtest-stda-force because its requirements are not satisfied. Skipping QS/regtest-rpa-cubic-scaling-2 because its requirements are not satisfied. Skipping QS/regtest-gw-kpoints because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-1 because its requirements are not satisfied. Skipping QS/regtest-libxc because its requirements are not satisfied. Skipping QS/regtest-tddfpt-stda because its requirements are not satisfied. Skipping QS/regtest-tddfpt-static because its requirements are not satisfied. Skipping QS/regtest-scalable-gw because its requirements are not satisfied. Skipping QS/regtest-hfx-periodic because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-gapw because its requirements are not satisfied. Skipping QS/regtest-hfx-ri because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-2 because its requirements are not satisfied. Skipping QS/regtest-stda-force-3 because its requirements are not satisfied. Skipping QS/regtest-hfx-wfn-fitting because its requirements are not satisfied. Skipping QS/regtest-gapw-4 because its requirements are not satisfied. Skipping QS/regtest-ri-rpa because its requirements are not satisfied. Skipping QS/regtest-dcdft-hfx because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-2 because its requirements are not satisfied. Skipping QS/regtest-pao-5 because its requirements are not satisfied. Skipping QS/regtest-gw because its requirements are not satisfied. Skipping QS/regtest-kp-1 because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-solvers because its requirements are not satisfied. Skipping QS/regtest-rpa-cubic-scaling because its requirements are not satisfied. Skipping QS/regtest-debug-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-ri-2 because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-admm because its requirements are not satisfied. Skipping QS/regtest-as-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-block because its requirements are not satisfied. Skipping QS/regtest-gw2x because its requirements are not satisfied. Skipping QS/regtest-admm-1 because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2-cubic-2 because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping QS/regtest-admm-qps-2 because its requirements are not satisfied. Skipping QS/regtest-admm-4 because its requirements are not satisfied. Skipping QS/regtest-debug-3 because its requirements are not satisfied. Skipping QS/regtest-hybrid-4 because its requirements are not satisfied. Skipping QS/regtest-mp2-stress because its requirements are not satisfied. Skipping QS/regtest-lsroks because its requirements are not satisfied. Skipping QS/regtest-tddfpt-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-block because its requirements are not satisfied. Skipping QS/regtest-stda-force-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-3 because its requirements are not satisfied. Skipping QMMM/QS/regtest-cdft because its requirements are not satisfied. Skipping QS/regtest-tddfpt because its requirements are not satisfied. Skipping QS/regtest-tddfpt-lri because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-tddfpt-admm because its requirements are not satisfied. Skipping QS/regtest-admm-3 because its requirements are not satisfied. Skipping QS/regtest-cdft-3 because its requirements are not satisfied. Skipping QS/regtest-admm-libxc because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-grad because its requirements are not satisfied. Skipping QS/regtest-mp2-lr-grad because its requirements are not satisfied. Skipping QS/regtest-ri-mp2 because its requirements are not satisfied. Skipping QS/regtest-mom-2 because its requirements are not satisfied. Skipping QS/regtest-admm-2 because its requirements are not satisfied. Skipping QS/regtest-as-dft because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-grad because its requirements are not satisfied. Skipping QS/regtest-admm-dm because its requirements are not satisfied. Skipping QS/regtest-sos-mp2-grad because its requirements are not satisfied. Skipping QS/regtest-sparsity because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Skipping QS/regtest-hybrid-3 because its requirements are not satisfied. Skipping QS/regtest-as-3 because its requirements are not satisfied. Skipping QS/regtest-bse because its requirements are not satisfied. Skipping QS/regtest-rtbse because its requirements are not satisfied. Skipping QS/regtest-smeagol-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-stress because its requirements are not satisfied. Skipping QS/regtest-mp2-lr-stress because its requirements are not satisfied. Skipping QS/regtest-hfx-stress because its requirements are not satisfied. Skipping QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-rpa-lr because its requirements are not satisfied. Skipping TMC/regtest because its requirements are not satisfied. Skipping QS/regtest-tddfpt-soc because its requirements are not satisfied. Skipping QS/regtest-hybrid-2 because its requirements are not satisfied. Skipping QS/regtest-admm-qps because its requirements are not satisfied. Skipping QMMM/QS/regtest-gapw because its requirements are not satisfied. Skipping QS/regtest-ri-mp2-opt because its requirements are not satisfied. Skipping QS/regtest-mp2-lr because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-grad-numer because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-stress-numer because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2 because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-exchange because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-numer-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-numer because its requirements are not satisfied. Skipping QS/regtest-admm-type because its requirements are not satisfied. Skipping QS/regtest-rs-dhft because its requirements are not satisfied. Skipping QS/regtest-mp2-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-4 because its requirements are not satisfied. Skipping QS/regtest-cdft-hirshfeld-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-2 because its requirements are not satisfied. Skipping QS/regtest-stda because its requirements are not satisfied. Skipping QS/regtest-sos-mp2-lr because its requirements are not satisfied. Skipping QS/regtest-mp2-3 because its requirements are not satisfied. Skipping QS/regtest-stda-force-4 because its requirements are not satisfied. Skipping QS/regtest-mp2-1 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-3 because its requirements are not satisfied. Skipping TMC/regtest_ana_post_proc because its requirements are not satisfied. Skipping QS/regtest-hybrid-1 because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-rse because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-1 because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2-cubic because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-numer-laplace because its requirements are not satisfied. Skipping QS/regtest-as because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-2 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-numer-meta because its requirements are not satisfied. Skipping QS/regtest-elpa-qr because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-numer because its requirements are not satisfied. Skipping QS/regtest-gw-ic-model because its requirements are not satisfied. Skipping QS/regtest-elpa-2 because its requirements are not satisfied. Skipping Fist/regtest-deepmd because its requirements are not satisfied. Skipping QS/regtest-elpa because its requirements are not satisfied. Skipping Fist/regtest-plumed2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Skipping QS/regtest-rtbse-gxac because its requirements are not satisfied. Launched 248 test directories and 11 worker... >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/gx_ac_unittest gx_ac_unittest - OK ( 0.02 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/gx_ac_unittest (1 of 248) done in 0.02 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.02 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/memory_utilities_unittest (2 of 248) done in 0.02 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.04 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/parallel_rng_types_unittest (3 of 248) done in 0.04 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.23 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/dbt_tas_unittest (4 of 248) done in 0.23 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/grid_unittest grid_unittest - OK ( 0.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/grid_unittest (5 of 248) done in 0.30 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.41 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/libcp2k_unittest (6 of 248) done in 0.41 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/dbt_unittest dbt_unittest - OK ( 0.82 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/UNIT/dbt_unittest (7 of 248) done in 0.82 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 1.18 sec) hp-dft_0eV.inp:M126 - OK ( 1.18 sec) hp-dft_1eV.inp:M011 -238.2285516 OK ( 2.18 sec) hp-dft_1eV.inp:M126 - OK ( 2.18 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/HP-DFT (8 of 248) done in 6.73 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-ipea1 CH2O_ipea1.inp -8.201762044 OK ( 0.39 sec) COBe_ipea1.inp -7.710820337 OK ( 0.37 sec) H2SO4_ipea1.inp -23.68636185 OK ( 0.39 sec) CH2O_ipea1_force.inp 1e-08 OK ( 1.44 sec) COBe_ipea1_force.inp 2e-08 OK ( 1.01 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-ipea1 (9 of 248) done in 3.59 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-gfn1 CH2O_gfn1.inp -7.844605822 OK ( 0.38 sec) COBe_gfn1.inp -7.435245881 OK ( 0.41 sec) H2SO4_gfn1.inp -23.44102874 OK ( 0.39 sec) Hg2Cl2_gfn1.inp -10.35449727 OK ( 0.37 sec) COBe_gfn1_force.inp 2e-08 OK ( 0.96 sec) H2SO4_gfn1_force.inp 6e-08 OK ( 2.08 sec) Hg2Cl2_gfn1_force.inp - OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-gfn1 (10 of 248) done in 5.30 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-gfn2 CH2O_gfn2.inp -7.173729985 OK ( 0.36 sec) COBe_gfn2.inp -6.69204086 OK ( 0.45 sec) H2SO4_gfn2.inp -20.53520859 OK ( 0.49 sec) CH2O_gfn2_force.inp 3.73e-06 OK ( 1.24 sec) COBe_gfn2_force.inp 9.4e-07 OK ( 1.81 sec) Hg2Cl2_gfn2_force.inp 6.43e-06 OK ( 1.29 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-gfn2 (11 of 248) done in 5.64 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-gfn1-periodic COBe_gfn1_fd.inp -7.428318621 OK ( 0.63 sec) CH2O_gfn1.inp -7.85035843 OK ( 0.41 sec) Si_gfn1_fd.inp -14.4521175 OK ( 4.77 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-gfn1-periodic (12 of 248) done in 5.81 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-gfn1-grad CH2O_gfn1_force.inp 1.87e-06 OK ( 0.72 sec) COBe_gfn1_fd_force.inp 6.91e-06 OK ( 0.78 sec) Si_gfn1_fd_force.inp 0.00011533 OK ( 5.15 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-tblite-gfn1-grad (13 of 248) done in 6.66 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-d ch2o_t01.inp - OK ( 0.36 sec) ch2o_t02.inp - OK ( 0.38 sec) ch2o_t03.inp - OK ( 0.52 sec) ch2o_t04.inp - OK ( 0.47 sec) ch2o_t05.inp - OK ( 0.39 sec) ch2o_t06.inp - OK ( 0.46 sec) ch2o_t07.inp - OK ( 0.55 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-d (14 of 248) done in 3.11 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-ace H2O-64_ACE_MD.inp -0.5834682549 OK ( 6.46 sec) triclinic.inp 0.00280687395 OK ( 0.97 sec) stress_tensor.inp:M011 6.76148038 OK ( 1.23 sec) stress_tensor.inp:M031 620057.4644 OK ( 1.23 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-ace (15 of 248) done in 9.90 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-spgr-id copper.inp 225 OK ( 2.04 sec) quartz.inp 154 OK ( 11.91 sec) argon.inp 99 OK ( 4.51 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-spgr-id (16 of 248) done in 18.46 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-m2 F2.inp -7.632635018 OK ( 0.33 sec) FeCO5.inp -30.21332664 OK ( 0.34 sec) FeF2.inp -10.8998279 OK ( 0.29 sec) FeF3.inp -14.93281772 OK ( 0.33 sec) FeO.inp -6.353508318 OK ( 0.37 sec) Ferrocen.inp -29.90096908 OK ( 0.36 sec) GaCl.inp -5.511320847 OK ( 0.30 sec) GaCl3.inp -14.19720564 OK ( 0.34 sec) GaF.inp -5.104905001 OK ( 0.30 sec) GaF2.inp -8.993759412 OK ( 0.35 sec) GaH3.inp -2.972103902 OK ( 0.30 sec) GaO.inp -4.420472481 OK ( 0.28 sec) GeCl4.inp -19.3069569 OK ( 0.30 sec) GeF3.inp -13.61805273 OK ( 0.34 sec) GeF4.inp -17.5502147 OK ( 0.31 sec) GeH4.inp -4.345057439 OK ( 0.35 sec) GeO.inp -5.249916206 OK ( 0.31 sec) GeO2.inp -8.469995747 OK ( 0.34 sec) H2.inp -1.150083293 OK ( 0.32 sec) H2CO3.inp -13.04513493 OK ( 0.35 sec) H2O.inp -4.365738496 OK ( 0.36 sec) H2O2.inp -7.564973739 OK ( 0.36 sec) H2SO4.inp -17.37065108 OK ( 0.36 sec) H3PO4.inp -17.16479871 OK ( 0.32 sec) HBr.inp -4.210688744 OK ( 0.37 sec) HCBr3.inp -13.60199938 OK ( 0.36 sec) HCl.inp -4.842721013 OK ( 0.33 sec) HCN.inp -5.576306015 OK ( 0.35 sec) HCP.inp -5.004362846 OK ( 0.33 sec) HF.inp -4.418713621 OK ( 0.28 sec) HfF.inp -5.421926257 OK ( 0.35 sec) HfF3.inp -13.58764143 OK ( 0.32 sec) HfO.inp -4.808601009 OK ( 0.30 sec) HfO2.inp -8.203605108 OK ( 0.32 sec) Hg2Cl2.inp -10.41691958 OK ( 0.33 sec) HgF2.inp -8.640637525 OK ( 0.34 sec) HgMe2.inp -8.408637383 OK ( 0.29 sec) HNC.inp -5.55091594 OK ( 0.30 sec) HNO.inp -6.65546885 OK ( 0.30 sec) HNO2.inp -9.952371505 OK ( 0.30 sec) HNO3.inp -13.23462329 OK ( 0.32 sec) HSH.inp -4.370927596 OK ( 0.30 sec) HSSH.inp -7.628180053 OK ( 0.35 sec) I2.inp -7.030125855 OK ( 0.28 sec) ICl.inp -7.796551323 OK ( 0.34 sec) IH.inp -4.068709464 OK ( 0.36 sec) InCl.inp -5.623225027 OK ( 0.30 sec) InCl3.inp -14.23500389 OK ( 0.29 sec) InH.inp -1.86862794 OK ( 0.34 sec) InH3.inp -2.987994043 OK ( 0.30 sec) InO.inp -4.489317756 OK ( 0.29 sec) IO4-.inp -17.97216477 OK ( 0.34 sec) IrF6.inp -27.27466199 OK ( 0.28 sec) K2S.inp -4.187998134 OK ( 0.28 sec) K3P.inp -3.495781175 OK ( 0.34 sec) KBr.inp -4.126324824 OK ( 0.30 sec) KCl.inp -4.740300823 OK ( 0.30 sec) KF.inp -4.358522443 OK ( 0.32 sec) KH.inp -1.021189465 OK ( 0.33 sec) KI.inp -3.988171031 OK ( 0.31 sec) Li2.inp -0.6815922908 OK ( 0.38 sec) Li2O.inp -4.100563703 OK ( 0.34 sec) Li4C4H12.inp -16.78230316 OK ( 0.35 sec) Li4Cl4.inp -18.91826584 OK ( 0.31 sec) Li4H4.inp -4.261695094 OK ( 0.29 sec) Li8.inp -3.34760755 OK ( 0.31 sec) LiBH4.inp -4.039030652 OK ( 0.31 sec) LiCl.inp -4.72398896 OK ( 0.31 sec) LiF.inp -4.384140977 OK ( 0.37 sec) LiH.inp -0.9940179145 OK ( 0.38 sec) LiSLi.inp -4.152473589 OK ( 0.29 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-m2 (17 of 248) done in 22.96 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-m3 Mg4.inp -2.715983903 OK ( 0.29 sec) MgCl2.inp -9.392185995 OK ( 0.30 sec) MgF.inp -4.613693406 OK ( 0.35 sec) MgF2.inp -8.645705675 OK ( 0.27 sec) MgH2.inp -1.912928207 OK ( 0.31 sec) MnF2.inp -10.55941379 OK ( 0.34 sec) MnO.inp -5.860765651 OK ( 0.30 sec) MnO2.inp -9.256742514 OK ( 0.36 sec) MnO3F.inp -16.68435911 OK ( 0.30 sec) MnO4-.inp -17.54195827 OK ( 0.35 sec) MnS.inp -5.927588246 OK ( 0.35 sec) MoCO6.inp -34.62984594 OK ( 0.37 sec) MoF3.inp -13.93667354 OK ( 0.33 sec) MoH.inp -2.594110357 OK ( 0.29 sec) MoO2.inp -8.770567595 OK ( 0.31 sec) MoO3.inp -12.15282653 OK ( 0.33 sec) N2.inp -5.781576296 OK ( 0.30 sec) N2H2.inp -6.878742352 OK ( 0.34 sec) N2H4.inp -8.019588617 OK ( 0.35 sec) N4.inp -11.52978573 OK ( 0.34 sec) Na2O.inp -4.168355281 OK ( 0.31 sec) Na2S.inp -4.200485931 OK ( 0.36 sec) Na3N.inp -4.296003567 OK ( 0.32 sec) Na3P.inp -3.615997302 OK ( 0.29 sec) NaCl.inp -4.748895885 OK ( 0.35 sec) NaF.inp -4.410575606 OK ( 0.35 sec) NaH.inp -1.020505637 OK ( 0.32 sec) NbF3.inp -13.47945414 OK ( 0.30 sec) NbO.inp -5.016625981 OK ( 0.31 sec) NbO2.inp -8.318356431 OK ( 0.29 sec) NbO2F.inp -12.24306143 OK ( 0.32 sec) NF3.inp -14.42165224 OK ( 0.33 sec) NH3.inp -4.573559477 OK ( 0.32 sec) NH4F.inp -9.002414998 OK ( 0.34 sec) NiCl2.inp -12.54409984 OK ( 0.29 sec) NiCO4.inp -25.45727309 OK ( 0.34 sec) NiF2.inp -11.72439306 OK ( 0.34 sec) NiF3.inp -15.6461536 OK ( 0.35 sec) NiO.inp -7.111157404 OK ( 0.30 sec) NiS.inp -7.175456346 OK ( 0.29 sec) OF2.inp -10.87932702 OK ( 0.30 sec) OsCO5.inp -30.07986306 OK ( 0.30 sec) OsO2.inp -9.598556425 OK ( 0.29 sec) OsO3.inp -12.96206395 OK ( 0.31 sec) OsO4.inp -16.31898419 OK ( 0.33 sec) OsOF5.inp -26.04980911 OK ( 0.34 sec) P2.inp -4.742227328 OK ( 0.33 sec) PbF3.inp -13.99270027 OK ( 0.31 sec) PbH4.inp -4.711782629 OK ( 0.35 sec) PbO.inp -5.619868994 OK ( 0.36 sec) PbO2.inp -8.79035177 OK ( 0.32 sec) PdCO4.inp -25.57081422 OK ( 0.31 sec) PdF.inp -7.938379429 OK ( 0.33 sec) PdO2.inp -10.44545656 OK ( 0.30 sec) PF3.inp -14.04568251 OK ( 0.32 sec) PF5.inp -21.83858772 OK ( 0.29 sec) PH3.inp -4.100332254 OK ( 0.34 sec) PLi3.inp -3.486077 OK ( 0.32 sec) PtCO4.inp -25.71682795 OK ( 0.34 sec) PtO.inp -7.355280342 OK ( 0.35 sec) PtO2.inp -10.64484082 OK ( 0.37 sec) RbF.inp -4.351287738 OK ( 0.31 sec) RbH.inp -1.004375511 OK ( 0.33 sec) RbO.inp -3.628295806 OK ( 0.32 sec) ReH.inp -3.282312806 OK ( 0.33 sec) ReO.inp -6.026263145 OK ( 0.33 sec) ReO2.inp -9.393111544 OK ( 0.34 sec) ReO3.inp -12.73387315 OK ( 0.36 sec) ReO3F.inp -16.77291174 OK ( 0.31 sec) RhF.inp -7.650334799 OK ( 0.31 sec) RhF4.inp -19.36967113 OK ( 0.31 sec) RhF6.inp -27.25185138 OK ( 0.39 sec) RhO.inp -6.979141996 OK ( 0.36 sec) RuCO5.inp -30.29811076 OK ( 0.31 sec) RuF.inp -7.062978907 OK ( 0.29 sec) RuO.inp -6.424292147 OK ( 0.40 sec) RuO2.inp -9.841781632 OK ( 0.33 sec) RuO4.inp -16.44658402 OK ( 0.31 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-m3 (18 of 248) done in 25.38 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-m4 S2.inp -6.461355444 OK ( 0.35 sec) S5.inp -16.27446853 OK ( 0.33 sec) SbCl6-.inp -29.94137833 OK ( 0.29 sec) SbF.inp -6.379006322 OK ( 0.30 sec) SbF3.inp -14.27170662 OK ( 0.33 sec) SbH3.inp -4.311311563 OK ( 0.33 sec) SbO2.inp -9.012729854 OK ( 0.35 sec) ScCl3.inp -14.14482158 OK ( 0.31 sec) ScF3.inp -12.9695743 OK ( 0.35 sec) ScH3.inp -3.007556259 OK ( 0.31 sec) ScO.inp -4.374475829 OK ( 0.31 sec) Se8.inp -26.18477064 OK ( 0.29 sec) SeH2.inp -4.339622909 OK ( 0.35 sec) SeO.inp -6.446075974 OK ( 0.34 sec) SeO2.inp -9.723109944 OK ( 0.31 sec) SF2.inp -10.90552871 OK ( 0.31 sec) SF4.inp -18.66519814 OK ( 0.31 sec) SF6.inp -26.38166868 OK ( 0.31 sec) SiCl4.inp -19.0830335 OK ( 0.35 sec) SiF4.inp -17.36211137 OK ( 0.34 sec) SiH4.inp -4.095031344 OK ( 0.34 sec) SiO2.inp -8.284352192 OK ( 0.34 sec) SiS2.inp -8.371990036 OK ( 0.35 sec) SnF3.inp -13.93960795 OK ( 0.37 sec) SnH4.inp -4.676043058 OK ( 0.32 sec) SnO.inp -5.572611669 OK ( 0.31 sec) SnO2.inp -8.759791868 OK ( 0.29 sec) SrF.inp -4.458069909 OK ( 0.30 sec) SrF2.inp -8.500002816 OK ( 0.29 sec) SrH2.inp -1.782507741 OK ( 0.34 sec) SrO.inp -3.941307304 OK ( 0.29 sec) SrS.inp -4.010532015 OK ( 0.32 sec) TaF.inp -5.709030875 OK ( 0.32 sec) TaF3.inp -13.60116457 OK ( 0.29 sec) TaO2F.inp -12.29335022 OK ( 0.32 sec) Tc2O7.inp -28.52672408 OK ( 0.30 sec) TcO.inp -5.891748033 OK ( 0.30 sec) TcO3F.inp -16.55213878 OK ( 0.33 sec) TeF3.inp -14.68730354 OK ( 0.34 sec) TeH2.inp -4.262667262 OK ( 0.32 sec) TeO.inp -6.30446823 OK ( 0.29 sec) TeO2.inp -9.559796494 OK ( 0.29 sec) TiCl4.inp -18.96727086 OK ( 0.29 sec) TiCO4.inp -23.06285992 OK ( 0.29 sec) TiF3.inp -13.48535363 OK ( 0.29 sec) TiF4.inp -17.50181446 OK ( 0.34 sec) TiH4.inp -4.039361046 OK ( 0.32 sec) TiO.inp -4.766038462 OK ( 0.28 sec) TiO2.inp -8.196609444 OK ( 0.30 sec) TiS2.inp -8.278087397 OK ( 0.29 sec) TlCl.inp -6.197776656 OK ( 0.31 sec) TlCl3.inp -14.73857272 OK ( 0.34 sec) TlH.inp -2.412520135 OK ( 0.33 sec) TlH3.inp -3.477675459 OK ( 0.36 sec) TlO.inp -5.05567113 OK ( 0.35 sec) VH5.inp -4.723625919 OK ( 0.31 sec) VO.inp -5.02348527 OK ( 0.31 sec) VOF3.inp -16.91659417 OK ( 0.33 sec) WCO6.inp -34.89602029 OK ( 0.28 sec) WF3.inp -14.2231714 OK ( 0.34 sec) WH.inp -2.875185233 OK ( 0.31 sec) WO.inp -5.716593969 OK ( 0.29 sec) WO2.inp -9.083343814 OK ( 0.34 sec) WO3.inp -12.47595054 OK ( 0.30 sec) XeF2.inp -11.66165246 OK ( 0.30 sec) XeF4.inp -19.41968132 OK ( 0.29 sec) XeOF4.inp -22.69838737 OK ( 0.34 sec) YF.inp -5.086907324 OK ( 0.33 sec) YF3.inp -12.98296312 OK ( 0.38 sec) YO.inp -4.448124159 OK ( 0.34 sec) ZnCl2.inp -9.468954219 OK ( 0.37 sec) ZnF2.inp -8.664635271 OK ( 0.32 sec) ZnH2.inp -2.045940206 OK ( 0.36 sec) ZnMe2.inp -8.387596065 OK ( 0.33 sec) ZrF.inp -5.413869626 OK ( 0.34 sec) ZrF3.inp -13.51472072 OK ( 0.32 sec) ZrO.inp -4.814646247 OK ( 0.36 sec) ZrO2.inp -8.204712147 OK ( 0.35 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-m4 (19 of 248) done in 25.06 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-m1 Ag2.inp -8.631263715 OK ( 0.29 sec) AgCl.inp -8.656105615 OK ( 0.34 sec) Al2O3.inp -12.29539878 OK ( 0.34 sec) Al2S3.inp -12.5374185 OK ( 0.32 sec) AlCl3.inp -14.2835809 OK ( 0.33 sec) AlF3.inp -13.06788596 OK ( 0.37 sec) AlH3.inp -3.106412075 OK ( 0.29 sec) AlN.inp -4.141534847 OK ( 0.30 sec) As4.inp -9.880813017 OK ( 0.30 sec) As4S4.inp -22.87205746 OK ( 0.32 sec) AsCl3.inp -15.43580398 OK ( 0.34 sec) AsCl6-.inp -29.81804828 OK ( 0.32 sec) AsH3.inp -4.126678762 OK ( 0.35 sec) Au2.inp -9.655921646 OK ( 0.34 sec) Au3-.inp -16.0688074 OK ( 0.30 sec) AuCl.inp -9.158110105 OK ( 0.35 sec) AuCl3.inp -17.72438631 OK ( 0.35 sec) B2H6.inp -5.980523221 OK ( 0.36 sec) B3N3H6.inp -16.38964391 OK ( 0.38 sec) B4H4.inp -7.188707801 OK ( 0.34 sec) BaF.inp -4.43964478 OK ( 0.32 sec) BaF2.inp -8.500688056 OK ( 0.32 sec) BaH2.inp -1.779303536 OK ( 0.30 sec) BaO.inp -3.948400164 OK ( 0.35 sec) BaS.inp -4.014587342 OK ( 0.33 sec) Be2F4.inp -17.35783996 OK ( 0.35 sec) Be2H4.inp -4.020034711 OK ( 0.30 sec) Be4.inp -3.044968672 OK ( 0.36 sec) BeC2H6.inp -8.345348532 OK ( 0.33 sec) BeF2O2H4.inp -17.40541152 OK ( 0.34 sec) BeH2.inp -1.982493715 OK ( 0.36 sec) BeS.inp -4.064521786 OK ( 0.29 sec) BF3.inp -13.08398342 OK ( 0.29 sec) BH3.inp -2.991981911 OK ( 0.29 sec) BH3CO.inp -8.393510447 OK ( 0.29 sec) BH3NH3.inp -7.612903827 OK ( 0.35 sec) BiCl6-.inp -29.88025576 OK ( 0.34 sec) BiF.inp -6.319637756 OK ( 0.35 sec) BiF3.inp -14.22808929 OK ( 0.33 sec) BiH3.inp -4.310727187 OK ( 0.34 sec) BiO2.inp -8.976030369 OK ( 0.30 sec) Br2.inp -7.305471219 OK ( 0.28 sec) BrCl.inp -7.933305517 OK ( 0.29 sec) BrO4-.inp -18.1438955 OK ( 0.29 sec) C2H2.inp -5.277118305 OK ( 0.35 sec) C2H3N.inp -8.708577737 OK ( 0.30 sec) C2H4.inp -6.423890202 OK ( 0.35 sec) C2H6.inp -7.582009082 OK ( 0.34 sec) C4H4.inp -10.46894372 OK ( 0.35 sec) C6H6.inp -15.95636304 OK ( 0.34 sec) CaCl2.inp -9.385169245 OK ( 0.35 sec) CaF2.inp -8.491955648 OK ( 0.36 sec) CaH2.inp -1.807855056 OK ( 0.35 sec) CdF2.inp -8.668661447 OK ( 0.39 sec) CdMe2.inp -8.400756962 OK ( 0.35 sec) CF4.inp -17.58734142 OK ( 0.29 sec) CH2O.inp -6.465899467 OK ( 0.30 sec) CH2O2.inp -9.656800664 OK ( 0.32 sec) CH3N.inp -6.689209711 OK ( 0.31 sec) CH3OH.inp -7.59482975 OK ( 0.31 sec) CH4.inp -4.357850871 OK ( 0.35 sec) Cl2.inp -8.551100291 OK ( 0.31 sec) ClF.inp -8.095206533 OK ( 0.34 sec) ClF3.inp -15.7987664 OK ( 0.31 sec) CO.inp -5.345596051 OK ( 0.31 sec) CO2.inp -8.690387504 OK ( 0.31 sec) CoCl3.inp -16.59410031 OK ( 0.32 sec) CoF2.inp -11.54744324 OK ( 0.33 sec) CoF3.inp -15.40794823 OK ( 0.29 sec) CrCl3.inp -15.13271028 OK ( 0.34 sec) CrCO6.inp -34.5761695 OK ( 0.38 sec) CrF3.inp -14.00451624 OK ( 0.33 sec) CrO3.inp -12.14640481 OK ( 0.42 sec) CS2.inp -8.592940346 OK ( 0.34 sec) CsF.inp -4.419960884 OK ( 0.32 sec) CsH.inp -1.063894629 OK ( 0.33 sec) CsO.inp -3.73767445 OK ( 0.31 sec) Cu2.inp -9.04996647 OK ( 0.36 sec) Cu2O.inp -12.32438778 OK ( 0.31 sec) Cu2S.inp -12.4221824 OK ( 0.30 sec) CuCl.inp -8.869718148 OK ( 0.31 sec) CuCN.inp -9.578391375 OK ( 0.30 sec) CuF.inp -8.449431919 OK ( 0.30 sec) CuH.inp -5.132478991 OK ( 0.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0-m1 (20 of 248) done in 27.47 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0 ch2o_1.inp -6.465180115 OK ( 0.33 sec) ch2o_2.inp - OK ( 0.46 sec) ch2o_3.inp -6.465397793 OK ( 0.38 sec) ch2o_4.inp - OK ( 0.64 sec) ch2o_5.inp - OK ( 0.52 sec) ch2o_6.inp - OK ( 0.63 sec) ch2o_7.inp - OK ( 0.56 sec) ch2o_8.inp - OK ( 0.64 sec) ch2o_9.inp - OK ( 0.59 sec) si_kp.inp - OK ( 14.90 sec) si_smear.inp - OK ( 4.08 sec) SiC_virial.inp - OK ( 1.51 sec) SiC-stress.inp - OK ( 6.53 sec) ch2o_eeq.inp -7.844987821 OK ( 0.77 sec) ch2o_eloc.inp - OK ( 0.52 sec) ch2o_eper.inp - OK ( 0.59 sec) ch2o_ls1.inp -6.465159721 OK ( 0.32 sec) ch2o_ls2.inp - OK ( 1.03 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn0 (21 of 248) done in 35.00 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.32 sec) Ag.inp -5315.691187 OK ( 0.44 sec) Al.inp -242.8152325 OK ( 0.36 sec) Am.inp -30427.7928 OK ( 0.43 sec) Ar.inp -526.6944468 OK ( 0.35 sec) As.inp -2260.822277 OK ( 0.40 sec) At.inp -21838.16713 OK ( 0.34 sec) Au.inp -19017.20379 OK ( 0.38 sec) Ba.inp -8135.267023 OK ( 0.32 sec) Be.inp -12.02866675 OK ( 0.35 sec) Bi.inp -21538.49206 OK ( 0.49 sec) B.inp -24.64299612 OK ( 0.36 sec) Bk.inp -29092.10294 OK ( 0.36 sec) Br.inp -2573.230345 OK ( 0.30 sec) Ca.inp -36.62434872 OK ( 0.36 sec) Cd.inp -4755.162251 OK ( 0.30 sec) Ce.inp -7580.953296 OK ( 0.38 sec) Cf.inp -32945.089 OK ( 0.29 sec) C.inp -37.80045348 OK ( 0.39 sec) Cl.inp -12.014422 OK ( 0.32 sec) Cm.inp -32145.5875 OK ( 0.37 sec) Co.inp -1380.064009 OK ( 0.35 sec) Cr.inp -1048.280115 OK ( 0.35 sec) Cs.inp -7783.852859 OK ( 0.39 sec) Cu.inp -1660.94758 OK ( 0.41 sec) Dy.inp -12424.35925 OK ( 0.40 sec) Er.inp -13365.37635 OK ( 0.40 sec) Es.inp -28975.41815 OK ( 0.29 sec) Eu.inp -11038.90094 OK ( 0.43 sec) Fe.inp -1269.185907 OK ( 0.33 sec) F.inp -24.15593024 OK ( 0.33 sec) Fm.inp -31274.34582 OK ( 0.37 sec) Fr.inp -24256.5335 OK ( 0.36 sec) Ga.inp -141.3051365 OK ( 0.35 sec) Gd.inp -10382.68767 OK ( 0.38 sec) Ge.inp -2076.605271 OK ( 0.46 sec) He.inp -2.855160426 OK ( 0.36 sec) Hf.inp -14315.15786 OK ( 0.38 sec) Hg.inp -18489.96942 OK ( 0.53 sec) H.inp -0.4576486485 OK ( 0.35 sec) Ho.inp -12061.46364 OK ( 0.39 sec) I.inp -6277.337938 OK ( 0.33 sec) In.inp -5742.002592 OK ( 0.41 sec) Ir.inp -16809.39285 OK ( 0.45 sec) K.inp -599.8947678 OK ( 0.33 sec) Kr.inp -1202.23854 OK ( 0.30 sec) La.inp -8907.178393 OK ( 0.32 sec) Li.inp -7.448964316 OK ( 0.33 sec) Lr.inp -33560.76145 OK ( 0.38 sec) Lu.inp -13847.75484 OK ( 0.36 sec) Md.inp -32034.92039 OK ( 0.39 sec) Mg.inp -199.838236 OK ( 0.35 sec) Mn.inp -1148.426746 OK ( 0.38 sec) Mo.inp -7.280764062 OK ( 0.35 sec) Na.inp -162.1643619 OK ( 0.47 sec) Nb.inp -3788.706945 OK ( 0.36 sec) Nd.inp -9285.360557 OK ( 0.41 sec) Ne.inp -128.7412924 OK ( 0.40 sec) Ni.inp -1507.584369 OK ( 0.44 sec) N.inp -54.32439274 OK ( 0.38 sec) No.inp -32781.06299 OK ( 0.38 sec) Np.inp -26324.22702 OK ( 0.37 sec) O.inp -74.91645222 OK ( 0.34 sec) Os.inp -16293.59374 OK ( 0.38 sec) Pa.inp -25009.63765 OK ( 0.37 sec) Pb.inp -19523.62004 OK ( 0.44 sec) Pd.inp -4937.941494 OK ( 0.39 sec) P.inp -341.0254221 OK ( 0.53 sec) Pm.inp -9651.249736 OK ( 0.41 sec) Po.inp -20670.5023 OK ( 0.39 sec) Pr.inp -8895.9693 OK ( 0.39 sec) Pt.inp -16995.85582 OK ( 0.35 sec) Pu.inp -27028.45989 OK ( 0.45 sec) Ra.inp -14723.1044 OK ( 0.33 sec) Rb.inp -2936.319637 OK ( 0.51 sec) Re.inp -15779.78313 OK ( 0.37 sec) Rh.inp -4682.99153 OK ( 0.44 sec) Rn.inp -21819.77638 OK ( 0.47 sec) Ru.inp -4438.88236 OK ( 0.40 sec) Sb.inp -6310.230408 OK ( 0.40 sec) Sc.inp -758.6652874 OK ( 0.32 sec) Se.inp -2401.12096 OK ( 0.41 sec) Si.inp -289.360567 OK ( 0.38 sec) S.inp -398.0932977 OK ( 0.44 sec) Sm.inp -10038.12256 OK ( 0.47 sec) Sn.inp -6019.814832 OK ( 0.41 sec) Sr.inp -3129.388219 OK ( 0.36 sec) Ta.inp -14795.4749 OK ( 0.34 sec) Tb.inp -11229.64912 OK ( 0.35 sec) Tc.inp -4206.714144 OK ( 0.32 sec) Te.inp -6614.277191 OK ( 0.39 sec) Th.inp -24362.66531 OK ( 0.45 sec) Ti.inp -849.0698698 OK ( 0.45 sec) Tl.inp -18964.98039 OK ( 0.35 sec) Tm.inp -12943.67323 OK ( 0.43 sec) U.inp -25598.13038 OK ( 0.55 sec) V.inp -941.6606751 OK ( 0.35 sec) W.inp -15283.01803 OK ( 0.36 sec) Xe.inp -5307.534782 OK ( 0.36 sec) Yb.inp -13395.79405 OK ( 0.37 sec) Y.inp -3333.557346 OK ( 0.38 sec) Zn.inp -1699.535304 OK ( 0.34 sec) Zr.inp -3536.662608 OK ( 0.41 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/ATOM/regtest-1 (22 of 248) done in 39.42 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 0.48 sec) ch2o_t02.inp - OK ( 0.48 sec) ch2o_t03.inp - OK ( 1.83 sec) ch2o_t04.inp - OK ( 2.03 sec) ch2o_t05.inp - OK ( 2.14 sec) ch2o_t06.inp - OK ( 1.83 sec) ch2o_t07.inp - OK ( 1.29 sec) ch2o_t08.inp - OK ( 1.15 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-gfn1-d (23 of 248) done in 11.23 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.68 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.78 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.37 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.37 sec) water_massive.inp -6.436711301 OK ( 1.33 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.80 sec) acn-3.inp - OK ( 0.76 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.36 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.39 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.38 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.39 sec) ethene_colv3.inp 0.004442206606 OK ( 0.67 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.53 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.57 sec) test_pair.inp -0.138093944 OK ( 0.30 sec) test_ub1.inp 3.217393655 OK ( 0.29 sec) test_ub2.inp 2.58076086 OK ( 0.33 sec) mfi.inp 0.4338551681 OK ( 0.87 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.83 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.76 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.77 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.38 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.35 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.59 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.49 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.75 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.78 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.31 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 1.34 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 1.36 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 1.39 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.44 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.83 sec) interface.inp -0.5822429949 OK ( 0.36 sec) interface-2.inp - OK ( 0.34 sec) mfi_geo.inp 0.1229559807 OK ( 0.75 sec) mfi_geo2.inp 0.0119785072 OK ( 0.87 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.14 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.70 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.70 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.74 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.70 sec) argon_opt_cell.inp -0.1961397735 OK ( 2.53 sec) argon_opt_cell_ks.inp -0.1951755565 OK ( 2.68 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.91 sec) Si_tersoff.inp -4.927865245 OK ( 1.06 sec) nptf_ortho.inp -1.680093648 OK ( 0.65 sec) nptf_ortho_screen.inp -1.680870798 OK ( 0.69 sec) bonded-1.inp 0.00163326996 OK ( 0.37 sec) bonded-2.inp -0.3217066708 OK ( 0.40 sec) ch4legendre.inp 0.0003377303299 OK ( 0.30 sec) bonded-3.inp 0.00168535489 OK ( 0.41 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-12 (24 of 248) done in 39.87 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.24 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.14 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.16 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.60 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.60 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.18 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.28 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.19 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.38 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.46 sec) uo2_nvt.inp -14.81239534 OK ( 0.45 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.62 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.37 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.61 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.71 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.68 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.15 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.32 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.20 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.18 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.33 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.40 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.82 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.25 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.17 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.12 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.18 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.24 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.24 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.25 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.34 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.25 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.40 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.35 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.35 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.36 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.42 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 2.58 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 2.61 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.06 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 4.22 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.75 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.78 sec) UO2-4x4x4-core-forces.inp 6.726358e-12 OK ( 0.88 sec) UO2-4x4x4-core-shell-debug.inp 1.3881387e-05 OK ( 1.49 sec) UO2-4x4x4-shell-forces.inp 4.745422e-12 OK ( 0.96 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.06 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.37 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.45 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.38 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.43 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.42 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.43 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.42 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-7-1 (25 of 248) done in 66.29 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.61 sec) H+.TI.inp 0.01842623371 OK ( 0.69 sec) He2H-.inp -0.6421958419 OK ( 0.64 sec) H+-bloechl.inp 0.01842328533 OK ( 0.52 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.91 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.64 sec) H2O-bloechl.inp -17.15579834 OK ( 1.73 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.75 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 2.30 sec) CN.inp 0.751382 OK ( 0.54 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.30 sec) 2H2O_bsse.inp -0.000221 OK ( 1.05 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.73 sec) 3H2O_bsse.inp -1.271011 OK ( 1.76 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.63 sec) OH-H2O-bsse.inp -0.112213 OK ( 3.22 sec) H2O-langevin-1.inp -17.14549194 OK ( 0.86 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.70 sec) H2O-ref-1.inp -17.14023455 OK ( 0.83 sec) H2O-ref-2.inp -17.14023456 OK ( 0.70 sec) H2O-ata.inp -17.14619645 OK ( 0.74 sec) CN-lowdin.inp 1 OK ( 0.52 sec) H-ROKS.inp -0.4743734409 OK ( 0.65 sec) N-ROKS.inp -9.728618982 OK ( 0.68 sec) O2-ROKS.inp -31.8628925 OK ( 1.67 sec) H+solv1.inp -0.1046040392 OK ( 1.77 sec) H2O-solv.inp -14.76967242 OK ( 1.38 sec) H2O-solv2.inp -14.76967242 OK ( 1.44 sec) H2O-xc_none.inp -13.34544294 OK ( 1.00 sec) dynamics.inp -15.53408184 OK ( 0.52 sec) CH3OH.inp - OK ( 0.59 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.19 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.30 sec) dynamics-2.inp -17.19699428 OK ( 1.47 sec) ghost_overlap.inp -17.10554013 OK ( 1.25 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 1.25 sec) NO2-mulliken.inp 1 OK ( 1.42 sec) NO2-lowdin.inp 1 OK ( 1.43 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.66 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 3.27 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 6.81 sec) CeO2.inp -64.41562845 OK ( 1.46 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-3 (26 of 248) done in 55.55 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 0.95 sec) H2O_pao_exp.inp -17.20270083 OK ( 3.98 sec) H2O_pao_fock.inp -17.20270081 OK ( 8.77 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 19.64 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.66 sec) H2O_pao_gth.inp -17.20268475 OK ( 9.11 sec) H2O_pao_equi.inp -17.20270084 OK ( 4.12 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.75 sec) H2O_pao_exp_cluster_MD.inp -17.20257874 OK ( 8.70 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 1.98 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 2.92 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 7.29 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.31 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 1.94 sec) H2O_ref2.inp -17.20282238 OK ( 0.95 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 0.95 sec) H2O_pao_check_grad.inp - OK ( 4.80 sec) H2O_pao_mixing.inp -17.20469795 OK ( 5.99 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.06 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pao-2 (27 of 248) done in 85.87 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.58 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.60 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 0.92 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.83 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.42 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 0.60 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 0.73 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.63 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.58 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 1.77 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 1.35 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 2.59 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 2.16 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.64408419 OK ( 1.03 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.63 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.59 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 1.10 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 1.03 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.47 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 0.66 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.72 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.58 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.50 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 1.10 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.18739583 OK ( 0.89 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 1.53 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739586 OK ( 1.11 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739584 OK ( 1.08 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.53 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.66 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 1.82 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 1.84 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 1.84 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 1.86 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.63 sec) cell_sym_none.inp -129.2863703 OK ( 1.82 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.61 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.36 sec) cell_sym_tetragonal_ab.inp -129.2369245 OK ( 1.49 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 1.53 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.49 sec) cell_sym_tetragonal.inp -129.2369245 OK ( 1.60 sec) cell_sym_triclinic.inp -129.2863703 OK ( 1.75 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.49 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.63 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.42 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-opt (28 of 248) done in 57.14 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.49 sec) C2H4.inp -13.40496397 OK ( 1.82 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 2.14 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 2.26 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 2.46 sec) He2_none.inp -5.143079554 OK ( 1.13 sec) He2_none_full_all.inp -5.146353192 OK ( 1.77 sec) He2_none_full_single.inp -5.146353217 OK ( 1.27 sec) He2_none_full_inverse.inp -5.146353218 OK ( 1.42 sec) He2_lumos.inp - OK ( 3.63 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 1.11 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 1.78 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 3.91 sec) H2O-geo-pdos.inp -17.11090886 OK ( 2.10 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 2.81 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 4.90 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 2.84 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 2.45 sec) sic_ddapc_rt.inp -13.49667031 OK ( 1.12 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 2.17 sec) H2-BECKE-MD.inp -1.223433532 OK ( 5.03 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 3.03 sec) sic_energy.inp -16.81972555 OK ( 0.60 sec) C2H4-elf.inp -13.40989428 OK ( 0.92 sec) He_a_xyz.inp -2.798929716 OK ( 0.46 sec) He_a_xz.inp -2.798927851 OK ( 0.42 sec) He_a_yz.inp -2.798927851 OK ( 0.46 sec) He_a_xy.inp -2.798927851 OK ( 0.39 sec) He_a_x.inp -2.798929886 OK ( 0.43 sec) He_a_y.inp -2.798929886 OK ( 0.43 sec) He_a_z.inp -2.798929886 OK ( 0.42 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 1.91 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 2.02 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot (29 of 248) done in 60.08 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.41 sec) ch2o-2.inp -5.750873689 OK ( 0.34 sec) ch2o-3.inp -5.754630608 OK ( 0.48 sec) H+.inp 0.2349995295 OK ( 0.68 sec) ch2o-4.inp -5.750873916 OK ( 0.56 sec) ch2o-5.inp -5.754630732 OK ( 0.86 sec) ch2o.inp -5.750873918 OK ( 0.32 sec) ch2o-r.inp -5.750873918 OK ( 0.31 sec) ch2o-p.inp -5.750873918 OK ( 0.35 sec) co.inp -5.049808951 OK ( 0.33 sec) h2o-1.inp -130.5570116 OK ( 1.99 sec) h2o-2.inp -130.5467146 OK ( 1.81 sec) h2o-3.inp -130.5425 OK ( 2.68 sec) h2o-4.inp -130.557012 OK ( 2.14 sec) h2o.inp -130.4137813 OK ( 1.12 sec) h2o_hb_corr.inp -12.22019538 OK ( 1.30 sec) ch2o-ot1.inp -5.758177607 OK ( 0.43 sec) ch2o-ot2.inp -5.753139362 OK ( 0.44 sec) ch2o-ot3.inp -5.742387139 OK ( 0.44 sec) ch2o-ot4.inp -5.714822833 OK ( 0.43 sec) ch2o-ot6.inp -5.757344963 OK ( 0.40 sec) h2o-5.inp -130.5570116 OK ( 2.48 sec) test-lsd.inp -5.758787025 OK ( 0.67 sec) fa_atprop.inp -5.754630732 OK ( 0.42 sec) fa2_atprop.inp -5.750873918 OK ( 0.34 sec) h2o_atprop.inp -130.5560941 OK ( 5.73 sec) h2o_md.inp -130.4351152 OK ( 4.15 sec) h2o_emd.inp -4.065227542 OK ( 1.61 sec) h2o_rtp.inp -4.065528557 OK ( 0.78 sec) c2h2_emd_mix.inp -3.915844418 OK ( 1.62 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.25 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 1.19 sec) h2o_disp1.inp -130.4137813 OK ( 1.24 sec) h2o_disp2.inp -130.7583561 OK ( 1.21 sec) h2o_disp3.inp -130.7654298 OK ( 4.12 sec) h2o-6.inp -131.2533725 OK ( 5.65 sec) h2o-7.inp -131.2653676 OK ( 5.43 sec) h2o-atprop1.inp -130.7776363 OK ( 4.14 sec) h2o-atprop2.inp -131.6809955 OK ( 4.45 sec) h2o-atprop3.inp -131.3346589 OK ( 4.03 sec) c_kp1.inp -13.76936385 OK ( 1.23 sec) c_kp2.inp -13.76786046 OK ( 1.74 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-scc (30 of 248) done in 71.30 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.77 sec) H2O-6.inp -17.14603642 OK ( 0.51 sec) H2-geo-1.inp -0.5853180852 OK ( 0.60 sec) H2-geo-2.inp -1.123652437 OK ( 1.23 sec) H2-geo-3.inp -1.123645498 OK ( 1.07 sec) H2-geo-4.inp -1.091085736 OK ( 2.79 sec) H2-geo-5.inp -1.151548651 OK ( 7.80 sec) Cu.inp -64.51883503 OK ( 0.71 sec) H2O-debug-1.inp -8.120845918 OK ( 1.41 sec) H2O-debug-2.inp -16.00183627 OK ( 0.87 sec) H2O-debug-3.inp -15.74262975 OK ( 0.59 sec) H2O-debug-4.inp -15.74262975 OK ( 0.71 sec) H2O-debug-5.inp -0.5351298661 OK ( 3.36 sec) H2O-debug-6.inp -0.5351259941 OK ( 6.65 sec) H2O-debug-7.inp -34.0112205 OK ( 5.68 sec) H2O-debug-8.inp -0.4829712308 OK ( 3.29 sec) C2H4-meta.inp -14.34745108 OK ( 0.96 sec) test-pdb.inp -115.7799696 OK ( 1.57 sec) H2O+SC.inp - OK ( 1.19 sec) spin_restraint.inp -4.638751144 OK ( 2.48 sec) H2O-meta_g.inp -17.16168354 OK ( 2.55 sec) H2O-meta_hydro.inp -77.65379786 OK ( 2.26 sec) H2O-7.inp -17.14737299 OK ( 1.11 sec) H2O_wavelet_free.inp -16.59417145 OK ( 1.04 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.97 sec) H2O_wavelet_XZ.inp -16.59433277 OK ( 20.76 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.85 sec) H2O-8.inp -16.99998002 OK ( 0.91 sec) H2O-9.inp -17.16151289 OK ( 3.52 sec) H.inp -0.4034550831 OK ( 0.81 sec) basis_none_1.inp -17.10979009 OK ( 4.64 sec) basis_none_2.inp -17.1109803 OK ( 1.50 sec) cell-1.inp -21.04955836 OK ( 0.83 sec) cell-2.inp -21.04965587 OK ( 0.72 sec) He3_multi_ddapc.inp -7.583748826 OK ( 1.39 sec) N.inp -9.66927782 OK ( 0.61 sec) N_notfixedMM.inp -9.660800479 OK ( 0.62 sec) h2o-otdiag.inp -17.09951347 OK ( 1.43 sec) h2o-diag.inp -16.10105776 OK ( 0.53 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.75 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 1.56 sec) H2O-extpot.inp -17.14000272 OK ( 1.53 sec) H-extpot.inp 0.3675831492 OK ( 0.64 sec) H2O-analytic_vee.inp -17.16508983 OK ( 2.11 sec) H2O-read_cube.inp -17.16506959 OK ( 1.88 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.63 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.06 sec) H2O-gapw.inp -17.13880432 OK ( 1.14 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-4 (31 of 248) done in 103.57 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 23.80 sec) ice.inp -46.30708081 OK ( 6.74 sec) ice2.inp -46.30708081 OK ( 13.70 sec) Ru_geo.inp -7.012725559 OK ( 8.98 sec) ef_stress1.inp - OK ( 5.70 sec) ef_stress2.inp - OK ( 2.17 sec) ef_stress3.inp - OK ( 8.29 sec) ef_stress4.inp - OK ( 2.14 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-5 (32 of 248) done in 71.52 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.40 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.43 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.44 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.53 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.50 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.50 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.48 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.45 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.55 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.59 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.67 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.63 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.64 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376009 OK ( 0.58 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369697 OK ( 0.81 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402979 OK ( 0.89 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 0.94 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.51 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.63 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.78 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.48 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.68 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.56 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 0.75 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.32 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.46 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.48 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.56 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.54 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.55 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.41 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.47 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 0.67 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.45 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.40 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.76 sec) UO2-4x4x4-cs-fixd.inp 0.008410097 OK ( 1.02 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765517 OK ( 1.05 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04107616 OK ( 1.21 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04598688 OK ( 0.90 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.24 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-7-2 (33 of 248) done in 37.31 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 0.81 sec) H2_pao_exp.inp -1.16092089 OK ( 5.62 sec) H2_pao_fock.inp -1.160920879 OK ( 5.24 sec) H2_pao_rotinv.inp -1.160920882 OK ( 1.80 sec) H2_pao_gth.inp -1.160920854 OK ( 3.29 sec) H2_pao_equi.inp -1.16092089 OK ( 5.38 sec) H2_pao_MD.inp -1.160856221 OK ( 2.61 sec) H2_pao_exp_checkgrad.inp - OK ( 1.02 sec) H2_pao_fock_checkgrad.inp - OK ( 1.75 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.20 sec) H2_pao_gth_checkgrad.inp - OK ( 2.68 sec) H2_pao_equi_checkgrad.inp - OK ( 1.08 sec) H2_pao_fock_checkforces.inp - OK ( 1.88 sec) H2_pao_rotinv_checkforces.inp - OK ( 1.96 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 1.03 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pao-1 (34 of 248) done in 37.35 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.43 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.46 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.52 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.42 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.55 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 2.43 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 2.45 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 2.58 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 2.26 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.59 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 2.74 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 2.89 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 2.78 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 2.49 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.82 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 9.25 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 6.17 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.88 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 2.83 sec) si8-smearing-rtp-dens.inp -31.02203456 OK ( 20.61 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97735046 OK ( 19.12 sec) H2O-dens-restart.inp -17.17842705 OK ( 0.91 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 1.21 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 1.08 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.18 sec) si8-smearing-rtp-dens-restart.inp -31.00986183 OK ( 8.39 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-5 (35 of 248) done in 107.05 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 1.67 sec) ZrF2-PM6.inp -985.9930664 OK ( 1.22 sec) Hg_cat.inp -17.608732 OK ( 0.37 sec) Hg_dicat.inp 679.8632992 OK ( 0.30 sec) Hg_dicat2.inp 679.8632992 OK ( 0.30 sec) Hg_dicat3.inp 679.8632992 OK ( 0.30 sec) Fe2.inp -841.181107 OK ( 0.42 sec) FeC.inp -545.0581636 OK ( 0.36 sec) FeH_1cat.inp -427.8308881 OK ( 0.39 sec) FeH_7cat.inp -144.3256927 OK ( 0.35 sec) FeH_8cat.inp -46.77363825 OK ( 0.39 sec) FeH_9cat.inp 11798.83944 OK ( 0.30 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.51 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 1.40 sec) CH3Cl2.inp -675.2459016 OK ( 0.88 sec) c2h5cl.inp -567.9566287 OK ( 3.92 sec) sio2.inp -655.2614716 OK ( 2.11 sec) stp1.inp -1789.847133 OK ( 0.42 sec) stp2.inp -1866.81 OK ( 0.43 sec) stp3.inp -1830.577374 OK ( 0.44 sec) stp4.inp -1855.59206 OK ( 0.42 sec) stp6.inp -1789.847133 OK ( 0.36 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.34 sec) zn_1w_debug.inp -329.2945494 OK ( 5.03 sec) H2O-32.inp -10178.11028 OK ( 2.82 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.47 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.40 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.37 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.41 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-2-2 (36 of 248) done in 29.09 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 2.58 sec) hcn_ts_r.inp 0.0841824082 OK ( 2.55 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 2.36 sec) hcn_ts_fix_e.inp -0.0641023992 OK ( 4.83 sec) hcn_ts_fix_x.inp 1.22 OK ( 4.45 sec) hcn_ts_fix_y.inp -0.0003 OK ( 4.39 sec) hcn_ts_fix_z.inp - OK ( 4.56 sec) hcn_md.inp -16.50121472 OK ( 2.96 sec) hcn_meta_coord.inp -16.65113632 OK ( 3.43 sec) hcn_meta_chaincoord.inp -16.64019904 OK ( 3.34 sec) hcn_meta_chaincoord_kind.inp -16.64019904 OK ( 3.62 sec) H2O_meta_pop.inp -17.15519752 OK ( 3.39 sec) H2O_meta_langevin.inp -17.16840573 OK ( 3.68 sec) Au13ico_mtd.inp -434.3956435 OK ( 8.81 sec) Au12_rmsd_AB_mtd.inp -398.9113007 OK ( 6.17 sec) Au12_rmsd_A_mtd.inp -398.9019606 OK ( 6.01 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-2-3 (37 of 248) done in 67.14 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.48 sec) c_32_B6Cu.inp - OK ( 0.34 sec) c_32_BaHg11.inp - OK ( 0.37 sec) c_32_bcc.inp - OK ( 0.30 sec) c_32_bcristobalite.inp - OK ( 0.40 sec) c_32_Ca33Ge.inp - OK ( 0.38 sec) c_32_Ca7Ge.inp - OK ( 0.44 sec) c_32_causterite.inp - OK ( 0.42 sec) c_32_cferrite.inp - OK ( 0.54 sec) c_32_Cr23C6.inp - OK ( 0.53 sec) c_32_Cr3Si.inp - OK ( 0.36 sec) c_32_CsCl.inp - OK ( 0.33 sec) c_32_Cu2Mg.inp - OK ( 0.38 sec) c_32_Cu3Au.inp - OK ( 0.35 sec) c_32_diamond.inp - OK ( 0.36 sec) c_32_F3W3C.inp - OK ( 0.40 sec) c_32_fcc.inp - OK ( 0.33 sec) c_32_ferrite.inp - OK ( 0.33 sec) c_32_fluorite.inp - OK ( 0.35 sec) c_32_Ga4Ni3.inp - OK ( 0.43 sec) c_32_hausterite.inp - OK ( 0.34 sec) c_32_Heusler.inp - OK ( 0.39 sec) c_32_hferrite16.inp - OK ( 0.33 sec) c_32_hferrite54.inp - OK ( 0.38 sec) c_32_La2O3.inp - OK ( 0.31 sec) c_32_NaCl.inp - OK ( 0.41 sec) c_32_NbO.inp - OK ( 0.31 sec) c_32_NiTi2.inp - OK ( 0.41 sec) c_32_Pt3O4.inp - OK ( 0.34 sec) c_32_Sb2Tl7.inp - OK ( 0.41 sec) c_32_Si34.inp - OK ( 0.46 sec) c_32_Si46.inp - OK ( 0.44 sec) c_32_spinel.inp - OK ( 0.42 sec) c_32_UB12.inp - OK ( 0.37 sec) c_3_Te.inp - OK ( 0.28 sec) c_4_PbZrO3.inp - OK ( 0.30 sec) c_5_AgAuTe4.inp - OK ( 0.32 sec) c_5_AlCl3.inp - OK ( 0.35 sec) c_5_AsCu3S4.inp - OK ( 0.31 sec) c_5_aSe.inp - OK ( 0.38 sec) c_5_AsGa.inp - OK ( 0.33 sec) c_5_AsK3S4.inp - OK ( 0.33 sec) c_5_Au5Mn2.inp - OK ( 0.33 sec) c_5_AuTe2.inp - OK ( 0.30 sec) c_5_B2Pd5.inp - OK ( 0.33 sec) c_5_bSe.inp - OK ( 0.37 sec) c_5_CdTe.inp - OK ( 0.29 sec) c_5_CeNiC2.inp - OK ( 0.29 sec) c_5_CuO.inp - OK ( 0.34 sec) c_5_FeCaSi2O6.inp - OK ( 0.38 sec) c_5_GeS2.inp - OK ( 0.37 sec) c_5_HgBr2.inp - OK ( 0.34 sec) c_5_KClO3.inp - OK ( 0.36 sec) c_5_NiTi.inp - OK ( 0.35 sec) c_5_O2.inp - OK ( 0.29 sec) c_5_P84.inp - OK ( 0.48 sec) c_5_PdSn2.inp - OK ( 0.30 sec) c_5_Pu.inp - OK ( 0.30 sec) c_5_ZrO2.inp - OK ( 0.33 sec) c_7_AgZn.inp - OK ( 0.35 sec) c_7_BiI3.inp - OK ( 0.28 sec) c_7_cubane.inp - OK ( 0.34 sec) c_7_FeTiO3.inp - OK ( 0.33 sec) c_7_PdAl.inp - OK ( 0.37 sec) c_8_AlF3.inp - OK ( 0.33 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-4 (38 of 248) done in 23.49 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.41 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.33 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-excl-R (39 of 248) done in 21.94 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.35 sec) c_27_CdSb.inp - OK ( 0.32 sec) c_27_Cementite.inp - OK ( 0.35 sec) c_27_CNCl.inp - OK ( 0.32 sec) c_27_Co2Si.inp - OK ( 0.37 sec) c_27_CrB.inp - OK ( 0.35 sec) c_27_Cu3Sb.inp - OK ( 0.32 sec) c_27_CuSbS2.inp - OK ( 0.35 sec) c_27_CuTe.inp - OK ( 0.31 sec) c_27_Fe2C.inp - OK ( 0.35 sec) c_27_FeB.inp - OK ( 0.35 sec) c_27_FeS2.inp - OK ( 0.35 sec) c_27_Ga3Pt5.inp - OK ( 0.35 sec) c_27_GeS.inp - OK ( 0.36 sec) c_27_gPu.inp - OK ( 0.29 sec) c_27_HgCl2.inp - OK ( 0.36 sec) c_27_I2.inp - OK ( 0.33 sec) c_27_KCNS.inp - OK ( 0.37 sec) c_27_MgB2C2.inp - OK ( 0.39 sec) c_27_MgB4.inp - OK ( 0.33 sec) c_27_MnP.inp - OK ( 0.35 sec) c_27_MoPt2.inp - OK ( 0.34 sec) c_27_PbCl2.inp - OK ( 0.27 sec) c_27_PtSn4.inp - OK ( 0.29 sec) c_27_ReSi2.inp - OK ( 0.29 sec) c_27_Sb2O3.inp - OK ( 0.36 sec) c_27_Sb2S3.inp - OK ( 0.34 sec) c_27_sGa.inp - OK ( 0.29 sec) c_27_SnS.inp - OK ( 0.36 sec) c_27_SSi2.inp - OK ( 0.34 sec) c_27_TiO2.inp - OK ( 0.32 sec) c_27_TiS2.inp - OK ( 0.31 sec) c_27_TlF.inp - OK ( 0.34 sec) c_28_aHg.inp - OK ( 0.30 sec) c_28_arsenic.inp - OK ( 0.36 sec) c_28_bPo.inp - OK ( 0.29 sec) c_28_CO.inp - OK ( 0.29 sec) c_28_corundum.inp - OK ( 0.31 sec) c_28_CoU.inp - OK ( 0.29 sec) c_28_CuPt.inp - OK ( 0.30 sec) c_28_Ga4Ni.inp - OK ( 0.37 sec) c_28_NH3.inp - OK ( 0.39 sec) c_28_NiSSb.inp - OK ( 0.31 sec) c_29_Al12W.inp - OK ( 0.30 sec) c_29_aN2.inp - OK ( 0.34 sec) c_29_BC8.inp - OK ( 0.36 sec) c_29_bixbyite.inp - OK ( 0.46 sec) c_29_SC16.inp - OK ( 0.34 sec) c_29_skutterudite.inp - OK ( 0.36 sec) c_2_aPu.inp - OK ( 0.37 sec) c_2_Cf.inp - OK ( 0.32 sec) c_2_P2I4.inp - OK ( 0.31 sec) c_31_aMn.inp - OK ( 0.37 sec) c_31_AsCu3S4.inp - OK ( 0.35 sec) c_31_C3Pu2.inp - OK ( 0.34 sec) c_31_cl16.inp - OK ( 0.32 sec) c_31_Cu5Zn8.inp - OK ( 0.39 sec) c_31_Fe4C.inp - OK ( 0.36 sec) c_31_MgAgAs.inp - OK ( 0.37 sec) c_31_MgSnCu4.inp - OK ( 0.37 sec) c_31_SiF4.inp - OK ( 0.34 sec) c_31_sulvanite.inp - OK ( 0.29 sec) c_31_zincblende.inp - OK ( 0.30 sec) c_32_Ag2O.inp - OK ( 0.36 sec) c_32_aPo.inp - OK ( 0.29 sec) c_32_aReO3.inp - OK ( 0.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-3 (40 of 248) done in 22.21 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.35 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.39 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.37 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.36 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.38 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.41 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-excl-G (41 of 248) done in 22.35 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.34 sec) c_17_rutile.inp - OK ( 0.30 sec) c_17_sCrFe.inp - OK ( 0.36 sec) c_17_SeTl.inp - OK ( 0.32 sec) c_17_Si2U3.inp - OK ( 0.35 sec) c_17_SiU3.inp - OK ( 0.34 sec) c_17_TCC.inp - OK ( 0.37 sec) c_17_ThH2.inp - OK ( 0.29 sec) c_17_V4Zn5.inp - OK ( 0.37 sec) c_17_zircon.inp - OK ( 0.37 sec) c_1_AsKSe2.inp - OK ( 0.30 sec) c_1_FeS2.inp - OK ( 0.36 sec) c_21_bainite.inp - OK ( 0.32 sec) c_21_bquartz.inp - OK ( 0.35 sec) c_21_CrSi2.inp - OK ( 0.34 sec) c_21_Mg2Ni.inp - OK ( 0.32 sec) c_22_Al5C3N.inp - OK ( 0.37 sec) c_22_bgraphite.inp - OK ( 0.35 sec) c_22_BN.inp - OK ( 0.34 sec) c_22_moissanite4.inp - OK ( 0.34 sec) c_22_moissanite6.inp - OK ( 0.32 sec) c_22_wurzite.inp - OK ( 0.34 sec) c_23_calcite.inp - OK ( 0.37 sec) c_23_Fe2P.inp - OK ( 0.31 sec) c_23_KAgCN2.inp - OK ( 0.39 sec) c_24_aLa.inp - OK ( 0.30 sec) c_24_AlB4Mg.inp - OK ( 0.36 sec) c_24_AlCCr2.inp - OK ( 0.36 sec) c_24_AlN3Ti4.inp - OK ( 0.38 sec) c_24_AsTi.inp - OK ( 0.32 sec) c_24_BNk.inp - OK ( 0.33 sec) c_24_CaCu5.inp - OK ( 0.31 sec) c_24_CaIn2.inp - OK ( 0.34 sec) c_24_CMo.inp - OK ( 0.32 sec) c_24_CoSn.inp - OK ( 0.34 sec) c_24_Ctb.inp - OK ( 0.29 sec) c_24_Cu2Te.inp - OK ( 0.34 sec) c_24_CuS.inp - OK ( 0.34 sec) c_24_graphite.inp - OK ( 0.35 sec) c_24_hcpA3.inp - OK ( 0.29 sec) c_24_idealo.inp - OK ( 0.30 sec) c_24_InNi2.inp - OK ( 0.34 sec) c_24_lavesC14.inp - OK ( 0.31 sec) c_24_lavesC36.inp - OK ( 0.33 sec) c_24_Li3N.inp - OK ( 0.29 sec) c_24_LiBC.inp - OK ( 0.32 sec) c_24_londsalite.inp - OK ( 0.31 sec) c_24_MoS2.inp - OK ( 0.35 sec) c_24_Na3As.inp - OK ( 0.31 sec) c_24_Ni3Sn.inp - OK ( 0.37 sec) c_24_NiAs.inp - OK ( 0.37 sec) c_24_sHex.inp - OK ( 0.33 sec) c_24_tridymite.inp - OK ( 0.35 sec) c_24_W2B5.inp - OK ( 0.41 sec) c_25_AgAuSe.inp - OK ( 0.39 sec) c_25_AlPS4.inp - OK ( 0.38 sec) c_25_BaS3.inp - OK ( 0.32 sec) c_27_aIrV.inp - OK ( 0.30 sec) c_27_aNp.inp - OK ( 0.31 sec) c_27_aS.inp - OK ( 0.43 sec) c_27_aU.inp - OK ( 0.33 sec) c_27_bP.inp - OK ( 0.31 sec) c_27_C3Cr7.inp - OK ( 0.43 sec) c_27_CaCl2.inp - OK ( 0.32 sec) c_27_CaTiO3.inp - OK ( 0.33 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-2 (42 of 248) done in 22.06 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 2.33 sec) wfn_mix_1.inp -16.04727317 OK ( 1.24 sec) wfn_mix_2.inp -17.19408423 OK ( 4.65 sec) wfn_mix_3.inp -17.19408423 OK ( 2.29 sec) wfn_mix_4.inp -17.19408423 OK ( 2.33 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 3.50 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 2.23 sec) wfn_mix_loc-2.inp - OK ( 2.44 sec) wfn_mix_loc-3.inp - OK ( 2.32 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 3.35 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 1.41 sec) H2O_excit_emd.inp -16.6780673 OK ( 2.95 sec) H2O-delta-01.inp -16.81088193 OK ( 5.00 sec) H2O-delta-02.inp -17.17819891 OK ( 2.89 sec) H2O-delta-03.inp -16.81088186 OK ( 5.47 sec) H2O-delta-04.inp -17.17819855 OK ( 2.96 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 2.12 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-3 (43 of 248) done in 49.47 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.33 sec) c2h4.inp -311.7837339 OK ( 0.35 sec) ch2o.inp -475.5869878 OK ( 0.32 sec) ch4.inp -180.0547149 OK ( 0.34 sec) ch4-restart.inp -180.0547149 OK ( 0.32 sec) h2o.inp -348.5620132 OK ( 0.45 sec) h2o_lsd.inp -348.5620132 OK ( 0.43 sec) h2op.inp -325.3545797 OK ( 0.37 sec) hcn.inp -346.4968612 OK ( 0.35 sec) hf.inp -499.9850666 OK ( 0.42 sec) nh4.inp -256.9896545 OK ( 0.39 sec) st.inp -2068.332961 OK ( 0.62 sec) ch4-ot.inp -180.0547149 OK ( 0.52 sec) h2o_lsd-ot.inp -348.5620131 OK ( 2.73 sec) O-ROKS.inp -316.09952 OK ( 0.34 sec) O2-ROKS.inp -641.5694794 OK ( 0.42 sec) NO2-ROKS.inp -746.4119575 OK ( 0.41 sec) c2h4_rm1.inp -306.7650672 OK ( 0.36 sec) h2op_2.inp -329.2584341 OK ( 0.77 sec) h2po4.inp -2630.346133 OK ( 1.79 sec) geom.inp -5484.981154 OK ( 2.56 sec) b2h6_pm6.inp -191.2693215 OK ( 0.41 sec) ch2o_pm6.inp -440.2305129 OK ( 0.44 sec) hcn_pm6.inp -314.5286831 OK ( 0.43 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.48 sec) hcl.inp -277.9825332 OK ( 0.38 sec) brcl.inp -421.7043924 OK ( 0.38 sec) sih_x.inp -96.26092844 OK ( 0.38 sec) sih_y.inp -96.26092844 OK ( 0.37 sec) tio.inp -349.2495412 OK ( 0.37 sec) tio_noheader.inp -349.2495412 OK ( 0.36 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.31 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.30 sec) h2o_gks.inp -312.5023836 OK ( 0.30 sec) h2o_gks_p.inp -312.5025523 OK ( 0.80 sec) h2o_gks_e.inp -312.2850627 OK ( 0.98 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.53 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.53 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.54 sec) dimer_atprop.inp -697.0821151 OK ( 0.85 sec) h2o_vib.inp:Vib_freq 1922.90893 OK ( 2.01 sec) h2o_vib.inp:Vib_frc_const 0.151524 OK ( 2.01 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest (44 of 248) done in 27.79 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/ATOM/regtest-pseudo C-HF-q4.inp 7.454122768 OK ( 6.64 sec) C-HF-q4-semi.inp 7.453233066 OK ( 3.75 sec) C-rsPBE-q4-semi.inp 7.373875964 OK ( 4.00 sec) C-rsPBE-q4-num.inp 7.373875904 OK ( 2.16 sec) C-rsPBE-q4-num-herm.inp 7.373875981 OK ( 1.67 sec) H-B3LYP-q1.inp 2.542863172 OK ( 6.23 sec) O-B97-q6.inp 30.48191879 OK ( 5.11 sec) O-PBE0-q6.inp 2038.860417 OK ( 3.45 sec) O_KG.inp 0.09385716532 OK ( 0.31 sec) C_nlcc_1.inp -6.84135038 OK ( 0.31 sec) C_nlcc_2.inp -6.886838337 OK ( 0.41 sec) C_nlcc_3.inp 21.52160172 OK ( 2.51 sec) C_nlcc_4.inp 1463.235812 OK ( 7.31 sec) upf1.inp -5.352864658 OK ( 0.48 sec) upf2.inp -5.36388612 OK ( 0.47 sec) ecp1.inp -5.362932802 OK ( 0.34 sec) ecp2.inp -5.362932802 OK ( 0.31 sec) ecp3.inp -14.88276637 OK ( 0.37 sec) C_basis1.inp -37.74772165 OK ( 0.41 sec) C_basis2.inp -37.72883537 OK ( 0.32 sec) C_basis3.inp -13.92378274 OK ( 0.42 sec) C_grb.inp -5.360945665 OK ( 0.44 sec) C_grb2.inp -5.360945665 OK ( 0.46 sec) Li_NLCC.inp 0.5527955347 OK ( 0.94 sec) Au.inp -136.5833227 OK ( 0.36 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/ATOM/regtest-pseudo (45 of 248) done in 49.18 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.43 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 8.55 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.67 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.80 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 1.12 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.74 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.73 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.67 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.71 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.66 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.61 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.67 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.68 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 1.24 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 0.94 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 2.19 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.71 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 1.10 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 1.12 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.66 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.57 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 7.68 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 10.78 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 0.66 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-1 (46 of 248) done in 46.69 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.30 sec) c2h4.inp -311.7837339 OK ( 0.34 sec) ch2o.inp -475.5869878 OK ( 0.33 sec) ch4.inp -180.0547149 OK ( 0.36 sec) ch4-restart.inp -180.0547149 OK ( 0.33 sec) h2o.inp -348.5620132 OK ( 0.44 sec) h2o_lsd.inp -348.5620132 OK ( 0.45 sec) h2op.inp -325.3545797 OK ( 0.34 sec) hcn.inp -346.4968612 OK ( 0.28 sec) hf.inp -499.9850666 OK ( 0.42 sec) nh4.inp -256.9896545 OK ( 0.36 sec) st.inp -2068.332961 OK ( 0.63 sec) ch4-ot.inp -180.0547149 OK ( 0.57 sec) h2o_lsd-ot.inp -348.5620131 OK ( 2.93 sec) O-ROKS.inp -316.09952 OK ( 0.29 sec) O2-ROKS.inp -641.5694794 OK ( 0.42 sec) NO2-ROKS.inp -746.4119576 OK ( 0.40 sec) hf_z.inp -499.2811363 OK ( 0.39 sec) h2o_meta.inp -12.75886154 OK ( 1.72 sec) H2O-PDDG.inp -327.8774772 OK ( 0.30 sec) b2h6_pm6.inp -191.2693215 OK ( 0.45 sec) ch2o_pm6.inp -440.2305129 OK ( 0.42 sec) hcn_pm6.inp -314.5286831 OK ( 0.37 sec) md.inp -233.396761 OK ( 1.86 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.53 sec) hcl.inp -279.2212295 OK ( 2.24 sec) hcl_ot.inp -279.2245648 OK ( 9.48 sec) hcl_z.inp -279.2140302 OK ( 2.34 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-2-1 (47 of 248) done in 29.28 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.32 sec) c_8_Fe2P.inp - OK ( 0.31 sec) c_8_gSe.inp - OK ( 0.30 sec) c_8_Ni3S2.inp - OK ( 0.31 sec) c_9_LiNbO3.inp - OK ( 0.40 sec) c_9_moissanite.inp - OK ( 0.35 sec) c_9_NiS.inp - OK ( 0.30 sec) c_s24_CrCl3.inp - OK ( 0.36 sec) G_C1.inp - OK ( 0.34 sec) G_C2h.inp - OK ( 0.35 sec) G_C2.inp - OK ( 0.33 sec) G_C2v.inp - OK ( 0.32 sec) G_C3h.inp - OK ( 0.32 sec) G_C3.inp - OK ( 0.32 sec) G_C3v.inp - OK ( 0.37 sec) G_C4h.inp - OK ( 0.36 sec) G_C4.inp - OK ( 0.35 sec) G_C4v.inp - OK ( 0.32 sec) G_C5h.inp - OK ( 0.35 sec) G_C5.inp - OK ( 0.35 sec) G_C5v.inp - OK ( 0.36 sec) G_C6h.inp - OK ( 0.35 sec) G_C6.inp - OK ( 0.36 sec) G_C6v.inp - OK ( 0.36 sec) G_C7h.inp - OK ( 0.36 sec) G_C7.inp - OK ( 0.33 sec) G_C7v.inp - OK ( 0.32 sec) G_C8h.inp - OK ( 0.34 sec) G_C8.inp - OK ( 0.31 sec) G_C8v.inp - OK ( 0.31 sec) G_Ci.inp - OK ( 0.33 sec) G_Cinfv.inp - OK ( 0.34 sec) G_Cs.inp - OK ( 0.34 sec) G_D2d.inp - OK ( 0.35 sec) G_D2h.inp - OK ( 0.30 sec) G_D2.inp - OK ( 0.34 sec) G_D3d.inp - OK ( 0.34 sec) G_D3h.inp - OK ( 0.31 sec) G_D3.inp - OK ( 0.31 sec) G_D4d.inp - OK ( 0.29 sec) G_D4h.inp - OK ( 0.32 sec) G_D4.inp - OK ( 0.34 sec) G_D5d.inp - OK ( 0.32 sec) G_D5h.inp - OK ( 0.33 sec) G_D5.inp - OK ( 0.30 sec) G_D6d.inp - OK ( 0.35 sec) G_D6h.inp - OK ( 0.28 sec) G_D6.inp - OK ( 0.31 sec) G_D7d.inp - OK ( 0.32 sec) G_D7h.inp - OK ( 0.32 sec) G_D7.inp - OK ( 0.35 sec) G_D8d.inp - OK ( 0.33 sec) G_D8h.inp - OK ( 0.34 sec) G_D8.inp - OK ( 0.35 sec) G_Dinfh.inp - OK ( 0.34 sec) G_Ih.inp - OK ( 0.35 sec) G_I.inp - OK ( 0.38 sec) G_Kh.inp - OK ( 0.28 sec) G_Oh.inp - OK ( 0.30 sec) G_O.inp - OK ( 0.35 sec) G_S4.inp - OK ( 0.35 sec) G_S6.inp - OK ( 0.36 sec) G_S8.inp - OK ( 0.31 sec) G_Td.inp - OK ( 0.29 sec) G_Th.inp - OK ( 0.35 sec) G_T.inp - OK ( 0.36 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-5 (48 of 248) done in 21.92 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.47 sec) water_3_ddist.inp 0.01243314906 OK ( 0.77 sec) JAC_distr.inp -123.3535437 OK ( 10.87 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.55 sec) cf_genpot.inp -0.4377479285 OK ( 0.36 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.90 sec) Si_tersoff.inp -4.410687231 OK ( 0.62 sec) Si_tersoff_2.inp -1.687751308 OK ( 2.22 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.69 sec) C_tersoff.inp -97.15456117 OK ( 0.47 sec) SiH_tersoff.inp -3.433439655 OK ( 0.37 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.75 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.67 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.70 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.81 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.80 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.78 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.86 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.80 sec) cubane_15.inp 0.1143720633 OK ( 0.53 sec) cubane_0.inp 0.1143720633 OK ( 0.52 sec) cf_genpot_debug.inp - OK ( 0.43 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.12 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.77 sec) argon_ext.inp 0.01844193736 OK ( 0.55 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.34 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.35 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.37 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.71 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.72 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.79 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.79 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.80 sec) tabpot_total.inp -2.196556655 OK ( 0.82 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.75 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.78 sec) tabpot_res-res.inp 2.364469116 OK ( 0.81 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-6 (49 of 248) done in 37.39 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.56 sec) si8_broy_stm.inp -30.92831595 OK ( 1.70 sec) si8_broy_wc.inp 1902.196612 OK ( 7.24 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 7.67 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 7.07 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 2.11 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 3.10 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 2.07 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 3.06 sec) si8_broy_std_md.inp -31.06548771 OK ( 4.10 sec) si8_broy_dav_md.inp -31.07283551 OK ( 4.15 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 3.94 sec) si8_broy_ch.inp -30.95911274 OK ( 3.37 sec) mao_1.inp -34.30168602 OK ( 6.98 sec) mao_2.inp -34.30168602 OK ( 6.67 sec) mao_3.inp -34.30168602 OK ( 6.14 sec) mao_4.inp -16.76483187 OK ( 6.59 sec) mao_5.inp -17.15424637 OK ( 2.18 sec) local_energy.inp -34.30165996 OK ( 2.38 sec) local_stress.inp -31.06560243 OK ( 6.43 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-8 (50 of 248) done in 87.51 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-p-efield H2O-field-gopt.inp -17.10019433 OK ( 2.21 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 3.48 sec) H2O-field.inp -16.55393362 OK ( 0.88 sec) H2O-field-lsd.inp -16.54297492 OK ( 1.27 sec) H2O-field-list.inp -17.11009746 OK ( 14.46 sec) H2O-field-file.inp -17.11009746 OK ( 14.30 sec) HF-field.inp -24.70767796 OK ( 2.97 sec) HF-field-gopt.inp -24.70292863 OK ( 7.58 sec) HF-field-debug.inp - OK ( 13.00 sec) HF-dfilter-debug.inp - OK ( 8.37 sec) HF-dfield-gopt.inp -24.70417206 OK ( 5.69 sec) HF-dfield.inp -24.7040434 OK ( 2.99 sec) HF-dfield-debug.inp - OK ( 5.95 sec) HF-loc-field.inp -24.70412191 OK ( 3.45 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 8.95 sec) HF-loc-field-debug.inp - OK ( 8.28 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-p-efield (51 of 248) done in 103.85 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/LIBTEST test_01.inp - OK ( 2.20 sec) test_02.inp - OK ( 1.23 sec) test_pw.inp - OK ( 0.38 sec) test_pw_02.inp - OK ( 0.31 sec) test_pw_03.inp - OK ( 0.34 sec) test_pw_04.inp - OK ( 9.38 sec) test_pw_05.inp - OK ( 0.28 sec) test_cp_fm_gemm_01.inp - OK ( 0.38 sec) test_cp_fm_gemm_02.inp - OK ( 0.43 sec) eig.inp - OK ( 0.29 sec) dbcsr_mm_blas.inp - OK ( 0.35 sec) dbcsr_multistack.inp - OK ( 0.36 sec) dbcsr_types.inp - OK ( 0.39 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.49 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.51 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.43 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.46 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.45 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.29 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.34 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.35 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.32 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.36 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.36 sec) dbcsr_io_1.inp - OK ( 0.33 sec) dbcsr_order_N.inp 1910924.895 OK ( 2.14 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.44 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.43 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.43 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.44 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.42 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.29 sec) dbm_order_N.inp 1910924.895 OK ( 0.87 sec) test_eri_mme_accuracy.inp - OK ( 0.91 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.18 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.99 sec) test_eri_mme_performance.inp - OK ( 1.37 sec) test_minimax.inp - OK ( 0.77 sec) test_shg_integrals_01.inp - OK ( 1.18 sec) test_shg_integrals_02.inp - OK ( 0.74 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/LIBTEST (52 of 248) done in 33.64 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-kg H2_MD.inp -3.154884772 OK ( 6.44 sec) H2_MD-2.inp -3.15488695 OK ( 5.57 sec) H2_MD-3.inp -2.128219668 OK ( 4.10 sec) H2-libxc.inp -3.045353064 OK ( 0.62 sec) H2-libxc-ot.inp -3.045353064 OK ( 1.57 sec) H2-libxc-diag.inp -3.045353064 OK ( 1.01 sec) geo-phase-1.inp -2.229629661 OK ( 8.82 sec) geo-phase-2.inp - OK ( 0.40 sec) H2_KG-1.inp -3.085715087 OK ( 0.74 sec) H2_KG-2.inp -3.226998427 OK ( 1.91 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 0.84 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 0.83 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 0.73 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 0.79 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 0.78 sec) H2_H2O_ks.inp -18.13022962 OK ( 1.43 sec) H2_H2O_lsks.inp -18.13022586 OK ( 1.28 sec) H2-none.inp -3.359680076 OK ( 1.42 sec) H2_H2O-vdW.inp -18.14900339 OK ( 0.92 sec) H2_H2O-lri.inp 0.000114578626 OK ( 3.35 sec) H2_H2O-kglri.inp -18.31574299 OK ( 3.43 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-kg (53 of 248) done in 46.99 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.40 sec) c_10_Al3Ni2.inp - OK ( 0.38 sec) c_10_aSm.inp - OK ( 0.37 sec) c_10_BaPtSb.inp - OK ( 0.37 sec) c_10_bB.inp - OK ( 0.83 sec) c_10_Bi2Te3.inp - OK ( 0.34 sec) c_10_bO2.inp - OK ( 0.34 sec) c_10_CaC6.inp - OK ( 0.32 sec) c_10_caswellsiverite.inp - OK ( 0.36 sec) c_10_Fe7W6.inp - OK ( 0.40 sec) c_10_H3Ho.inp - OK ( 0.40 sec) c_10_hgraphite.inp - OK ( 0.29 sec) c_10_LiNbO3.inp - OK ( 0.34 sec) c_10_Mo2B5.inp - OK ( 0.32 sec) c_10_omega.inp - OK ( 0.33 sec) c_10_WC.inp - OK ( 0.33 sec) c_12_Al2CdS4.inp - OK ( 0.33 sec) c_12_BPO4.inp - OK ( 0.29 sec) c_13_MoNi4.inp - OK ( 0.32 sec) c_13_PdS.inp - OK ( 0.36 sec) c_13_Te4Ti5.inp - OK ( 0.33 sec) c_14_cristaobalite.inp - OK ( 0.34 sec) c_14_keatite.inp - OK ( 0.40 sec) c_14_ST12.inp - OK ( 0.36 sec) c_15_BaS3.inp - OK ( 0.34 sec) c_15_chalcopyrite.inp - OK ( 0.37 sec) c_15_PZT.inp - OK ( 0.34 sec) c_15_stannite.inp - OK ( 0.35 sec) c_17_Al2Cu.inp - OK ( 0.31 sec) c_17_Al3Ti.inp - OK ( 0.29 sec) c_17_Al3Zr.inp - OK ( 0.35 sec) c_17_Al4Ba.inp - OK ( 0.34 sec) c_17_anatase.inp - OK ( 0.38 sec) c_17_aPa.inp - OK ( 0.28 sec) c_17_AsCuSiZr.inp - OK ( 0.30 sec) c_17_AuCu.inp - OK ( 0.34 sec) c_17_B50.inp - OK ( 0.53 sec) c_17_bBeO.inp - OK ( 0.37 sec) c_17_BCT5Si.inp - OK ( 0.34 sec) c_17_bNp.inp - OK ( 0.36 sec) c_17_bSn.inp - OK ( 0.32 sec) c_17_bU.inp - OK ( 0.37 sec) c_17_Cu2Sb.inp - OK ( 0.34 sec) c_17_CuTi3.inp - OK ( 0.31 sec) c_17_Ga2Hf.inp - OK ( 0.37 sec) c_17_gCuTi.inp - OK ( 0.32 sec) c_17_HoCoGa5.inp - OK ( 0.35 sec) c_17_In2S3.inp - OK ( 0.34 sec) c_17_In.inp - OK ( 0.34 sec) c_17_Ir3Si.inp - OK ( 0.38 sec) c_17_Mn12Th.inp - OK ( 0.40 sec) c_17_Mn3O4.inp - OK ( 0.38 sec) c_17_MoB.inp - OK ( 0.34 sec) c_17_MoSi2.inp - OK ( 0.34 sec) c_17_N2.inp - OK ( 0.31 sec) c_17_NbNi8.inp - OK ( 0.32 sec) c_17_NbP.inp - OK ( 0.32 sec) c_17_PbO.inp - OK ( 0.35 sec) c_17_PPr4.inp - OK ( 0.38 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sym-1 (54 of 248) done in 21.00 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-4 acn.inp -0.1881815957 OK ( 0.90 sec) nh3-meta-1.inp 0.1103559725 OK ( 0.58 sec) nh3-meta-ref.inp - OK ( 0.45 sec) nh3-meta-ref2.inp - OK ( 0.39 sec) nh3-meta-2.inp 0.1036620339 OK ( 0.66 sec) ethene_colv0.inp 0.006463893109 OK ( 0.70 sec) ethene_colv1.inp 0.006465626681 OK ( 0.63 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.70 sec) ethene_colv2.inp 0.01767438685 OK ( 0.74 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.74 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 0.95 sec) H2O-restraint.inp 0.00160734238 OK ( 0.35 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.38 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.38 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.47 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.44 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.38 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.42 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.42 sec) loop.inp -1.109752142 OK ( 0.55 sec) pentadiene.inp 0.03471293069 OK ( 0.37 sec) cyhex.inp 0.03344674451 OK ( 0.41 sec) cycbut.inp 0.1466999556 OK ( 0.47 sec) H2O-1.inp -0.0001707547128 OK ( 0.39 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.35 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.27 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.32 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.32 sec) h2o2_amber.inp 0.03791021745 OK ( 0.37 sec) gly_amber.inp -0.007347946905 OK ( 0.41 sec) mol_amber.inp -0.00785339124 OK ( 0.41 sec) acn_respa.inp -0.1612282397 OK ( 0.96 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.40 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.47 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.46 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.47 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.41 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.57 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 0.61 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.36 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.39 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.67 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.74 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.74 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.69 sec) H2O-meta-combine.inp 0.001043126139 OK ( 0.40 sec) lewis.inp -25.42349944 OK ( 0.44 sec) test_combine.inp 0.0009719808228 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-4 (55 of 248) done in 24.74 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 1.30 sec) H2O-rks-otcg.inp 0.0081042462 OK ( 1.62 sec) H2O-uks-diag.inp 0.007082609769 OK ( 1.27 sec) H2O-uks-otcg.inp 0.007082567451 OK ( 2.11 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 1.35 sec) H2O-rks-otcg-mulliken.inp 0.04016161498 OK ( 3.17 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 1.49 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 4.51 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 0.85 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.54 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 1.04 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 1.21 sec) H2O-rks-u_ramping.inp 0.04016322999 OK ( 3.28 sec) H2O-uks-u_ramping.inp 0.04016727345 OK ( 5.69 sec) H2O-rks-u_ramping_reset.inp 0.04016218152 OK ( 4.25 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 7.62 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-plus_u (56 of 248) done in 41.28 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 1.30 sec) H2O-print.inp -17.13993294 OK ( 1.94 sec) H2O-OT-1.inp -17.13993289 OK ( 1.14 sec) H2O-OT-2.inp -17.13993271 OK ( 0.90 sec) H2O-OT-3.inp -17.14010566 OK ( 1.68 sec) H2O-OT-4.inp -17.13983665 OK ( 0.71 sec) H2O-OT-5.inp -17.1402812 OK ( 0.56 sec) H2-1.inp -0.956353661 OK ( 1.50 sec) H2-2.inp -0.9315904261 OK ( 1.10 sec) H2-3.inp -0.9576445989 OK ( 1.46 sec) Ar-14.inp -20.95260104 OK ( 0.46 sec) Ar-15.inp -20.94915329 OK ( 0.55 sec) Ar-16.inp -20.95260104 OK ( 0.42 sec) Ar-17.inp -20.9491533 OK ( 1.16 sec) Ar-18.inp -20.95260104 OK ( 0.46 sec) Ar-19.inp -20.9491533 OK ( 0.52 sec) Ar-20.inp -20.95260104 OK ( 0.44 sec) Ar-21.inp -20.9491533 OK ( 0.55 sec) H2O-7.inp -16.61131961 OK ( 0.46 sec) H2O-8.inp -16.81101121 OK ( 2.20 sec) H2O-9.inp -16.81101158 OK ( 1.41 sec) H2O-10.inp -16.81101158 OK ( 0.44 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.45 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 1.18 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.43 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.43 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 1.01 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 0.95 sec) H2O-bs_input.inp -17.13993294 OK ( 0.88 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.65 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.63 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.35 sec) H2O-magnetic.inp - OK ( 0.73 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-1 (57 of 248) done in 35.04 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.35 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.58 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.80 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.06 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 0.97 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.04 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.10 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.03 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.02 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113 OK ( 1.45 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 1.59 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790065 OK ( 1.04 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 7.82 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 7.07 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 9.42 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 9.57 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 4.90 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-diag (58 of 248) done in 53.80 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 2.39 sec) H2O-ls-emd-ewindow.inp 2.23001755e-06 OK ( 1.97 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 1.24 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 1.11 sec) H2O-ls-rtp.inp -17.08907733 OK ( 1.87 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 0.76 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 0.95 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 2.46 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 0.96 sec) emd-KG.inp -18.11820187 OK ( 1.33 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 1.24 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 1.20 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 4.31 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 29.31 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ls-rtp (59 of 248) done in 51.10 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 1.32 sec) ch4-gapw-2.inp 333.015 OK ( 0.98 sec) ch4-gapw-3.inp 333.051 OK ( 1.60 sec) ch4-gapw-4.inp 333.493 OK ( 1.30 sec) ch4-gapw-5.inp 290.901 OK ( 1.10 sec) no-gapw-1.inp 1634.49 OK ( 2.45 sec) no-gapw-2.inp 13170.6 OK ( 1.24 sec) no-gapw-3.inp 13191.1 OK ( 1.63 sec) no-gapw-4.inp 320.768 OK ( 2.35 sec) no-gapw-5.inp 16350.2 OK ( 1.25 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.35 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 1.54 sec) no-gapw-1-distributed.inp 1634.62 OK ( 2.49 sec) no-gapw-1-replicated.inp 1634.62 OK ( 2.69 sec) w2_qmmm-1.inp 229.358 OK ( 1.36 sec) w2_qmmm-2.inp 230.058 OK ( 1.38 sec) w2_qmmm-3.inp 230.14 OK ( 1.05 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 0.76 sec) no-gapw-gpw-1.inp 1618.59 OK ( 0.83 sec) h2-gapw-1.inp 23.6339 OK ( 0.49 sec) ch3m-gapw-1.inp 424.976 OK ( 1.28 sec) ch3p-gapw-1.inp 692.084 OK ( 1.32 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-6 (60 of 248) done in 31.75 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.71 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.80 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.34 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.00 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.15 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.81 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.36 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.59 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 2.24 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.70 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.50 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 1.36 sec) multipole_ch_dip_qu.dbg_st.inp 3.6264e-08 OK ( 0.90 sec) multipole_ch_qu.dbg_st.inp 5.1366e-08 OK ( 0.78 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.48 sec) multipole_dip_qu.dbg_st.inp 3.2586e-08 OK ( 0.90 sec) multipole_dipole.dbg_st.inp 1.0655e-08 OK ( 1.18 sec) multipole_quadrupole.dbg_st.inp 5.7902e-08 OK ( 1.29 sec) water_charge_no_array.inp -0.0003964367484 OK ( 0.93 sec) water_charge_array.inp -0.0003964367484 OK ( 0.85 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.79 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.84 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 1.06 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.04 sec) argon_atprop.inp -0.2112299639 OK ( 0.75 sec) water_atprop_spme.inp 0.003747604587 OK ( 0.86 sec) water_atprop_pme.inp 0.003755557608 OK ( 1.54 sec) water_atprop_ewald.inp 0.003756647045 OK ( 0.81 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-1-4 (61 of 248) done in 32.56 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 0.69 sec) H2O-gapw-all.inp -75.88129901 OK ( 0.82 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 0.56 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 0.56 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 0.57 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 1.09 sec) H2S-gapw.inp -11.26886318 OK ( 0.63 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 0.69 sec) OF_gapw_all_lsd_LB.inp -174.1009374 OK ( 1.59 sec) H-gapw-all.inp -0.4930318067 OK ( 0.66 sec) He2-all.inp -5.004295225 OK ( 0.80 sec) He2-all-md.inp -5.0291507 OK ( 1.95 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 0.71 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 0.92 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 0.57 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 0.57 sec) Be_GAPW.inp -14.78558414 OK ( 0.50 sec) Na_atom.inp -154.8056356 OK ( 1.57 sec) h2o_dist.inp -17.10541211 OK ( 1.36 sec) H2S-gapw-gop.inp -11.25667349 OK ( 1.07 sec) H2S-gapw-ot.inp -11.0331865 OK ( 0.65 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 1.12 sec) xrd.inp - OK ( 0.91 sec) HF_gapw_TPSS.inp -100.3825613 OK ( 3.40 sec) HF_voronoi.inp -24.76685071 OK ( 4.42 sec) HF_all_voronoi.inp -99.8189293 OK ( 2.00 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw (62 of 248) done in 30.37 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.59 sec) mol.inp -71.38319575 OK ( 9.07 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.45 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.47 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.34 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.38 sec) water_3_fdbg.inp -348.9415046 OK ( 1.27 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.04 sec) water_3_full.inp -12.81907199 OK ( 0.85 sec) water_3_full_num.inp -12.81907197 OK ( 0.78 sec) water_3_NOwalls.inp -12.79070273 OK ( 2.55 sec) water_3_walls.inp -12.77641355 OK ( 2.27 sec) water_3_walls_q.inp -12.78669775 OK ( 2.34 sec) zwitt.inp -33.63388758 OK ( 2.15 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 4.00 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 4.00 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 4.32 sec) mol_sph_cut.inp -70.70969683 OK ( 4.70 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/SE/regtest (63 of 248) done in 41.56 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 0.56 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 0.54 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.42 sec) H2_curvy-1.inp -27.80868729 OK ( 1.26 sec) H2_curvy-2.inp -27.80868729 OK ( 2.81 sec) H2_curvy-3.inp -27.80868729 OK ( 1.25 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 0.87 sec) H2O-ewindow-01.inp -17.17845907 OK ( 2.85 sec) H2O-dft-ecube.inp -51.49612315 OK ( 3.17 sec) H2O-dipole.inp 0.4862112 OK ( 3.00 sec) H2O-restart-write.inp -51.49612315 OK ( 2.56 sec) H2O-restart-read.inp -51.49612342 OK ( 1.21 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.58 sec) H2O-curvy-prop.inp -17.16392679 OK ( 2.60 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.53 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.57 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 0.69 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 0.86 sec) C_TRS4.inp -5.308650965 OK ( 18.50 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dm-ls-scf-3 (64 of 248) done in 45.80 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.057 OK ( 2.84 sec) O2-UKS-NMR-2.inp 681.551 OK ( 3.18 sec) O2-UKS-NMR-3.inp 681.335 OK ( 2.82 sec) O2-UKS-NMR-4.inp 714.209 OK ( 1.66 sec) O2-UKS-NMR-5.inp 681.472 OK ( 3.00 sec) O2-UKS-NMR-6.inp 681.551 OK ( 3.04 sec) O2-UKS-NMR-7.inp 681.529 OK ( 3.23 sec) O2-UKS-NMR-8.inp 681.472 OK ( 3.15 sec) O2-UKS-NMR-9.inp 681.335 OK ( 2.77 sec) O2-UKS-NMR-10.inp 681.278 OK ( 3.04 sec) O2-UKS-NMR-11.inp 681.472 OK ( 2.93 sec) O2-UKS-NMR-12.inp 683.008 OK ( 3.19 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-uks-1 (65 of 248) done in 34.84 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 0.79 sec) ch2o_geo.inp -7.846529425 OK ( 0.41 sec) ch2o_lsd.inp -7.196501824 OK ( 1.22 sec) ch2o_smear.inp -7.196501824 OK ( 1.03 sec) tmol.inp -41.90845661 OK ( 0.53 sec) h2.inp -1.034582236 OK ( 2.46 sec) h2_kab.inp -0.9981670761 OK ( 2.10 sec) h2o-md.inp -185.1438571 OK ( 6.10 sec) h2o_str.inp -5.765246732 OK ( 1.73 sec) h2o_strsym.inp - OK ( 1.47 sec) h2o-atprop.inp -185.162622 OK ( 5.08 sec) h2o-atprop0.inp -187.4549931 OK ( 1.07 sec) si_geo.inp -14.51194887 OK ( 1.35 sec) si_kp.inp -14.73191526 OK ( 11.01 sec) h2o_dimer.inp -11.54506384 OK ( 0.88 sec) ghost.inp -1.034582219 OK ( 0.55 sec) tcif.inp -27.71649843 OK ( 0.55 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-1 (66 of 248) done in 38.35 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 5.92 sec) h2o_polar.inp 16.63476914 OK ( 5.54 sec) h2o_pdip.inp 0.9610185618 OK ( 4.34 sec) h2o_periodic.inp 13.97414407 OK ( 5.13 sec) h2o_gga.inp 16.51424715 OK ( 9.16 sec) h2o_gapw.inp 17.06084534 OK ( 4.82 sec) h2o_gapw_xc.inp 17.06560589 OK ( 5.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-debug-1 (67 of 248) done in 40.20 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.37 sec) He_1.inp -1.399307797 OK ( 0.32 sec) He_2.inp -1.336212351 OK ( 0.32 sec) He_3.inp -1.416270865 OK ( 0.34 sec) He_5.inp -1.408879881 OK ( 0.33 sec) F_1.inp -24.17195477 OK ( 0.36 sec) F_2.inp -24.17195477 OK ( 0.34 sec) F_3.inp -24.17195477 OK ( 0.36 sec) F_4.inp -23.51779082 OK ( 0.35 sec) F_5.inp -23.43762368 OK ( 0.32 sec) U.inp -25598.25332 OK ( 2.00 sec) Ru.inp -15.95180662 OK ( 0.97 sec) Ru_basis.inp -15.95180662 OK ( 0.31 sec) Ru_conf.inp -15.98977747 OK ( 1.15 sec) atom_1.inp -0.4625068826 OK ( 0.33 sec) atom_2.inp -0.3568591391 OK ( 0.35 sec) atom_3.inp -0.4625068826 OK ( 0.36 sec) atom_4.inp -0.1465317301 OK ( 0.37 sec) atom_5.inp -0.4625068826 OK ( 0.36 sec) atom_c1.inp -0.460470116 OK ( 0.32 sec) atom_c2.inp -0.3486336494 OK ( 0.32 sec) atom_c3.inp -0.460470116 OK ( 0.35 sec) atom_c4.inp -0.03818239205 OK ( 0.35 sec) atom_c5.inp -0.460470116 OK ( 0.29 sec) slater_0.inp -2.847630187 OK ( 0.28 sec) slater_1.inp -526.292494 OK ( 0.28 sec) slater_2.inp -24.24303605 OK ( 0.34 sec) slater_3.inp -2.838751324 OK ( 0.28 sec) slater_4.inp 8.063992741 OK ( 0.29 sec) slater_5.inp 109583.1142 OK ( 0.30 sec) slater_6.inp 3762956.063 OK ( 0.34 sec) slater_7.inp -2.86165513 OK ( 0.66 sec) slater_8.inp -0.1875976021 OK ( 0.33 sec) slater_9.inp -525.7615444 OK ( 0.38 sec) slater_10.inp -2.84105821 OK ( 0.27 sec) Hg.inp -19601.62477 OK ( 1.04 sec) C.inp -37.7998718 OK ( 0.38 sec) C_ADMM.inp -37.7587218 OK ( 0.38 sec) C_tpss.inp -37.80143887 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/ATOM/regtest-2 (68 of 248) done in 17.28 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-5 JAC.inp -123.3535437 OK ( 10.00 sec) JAC_us.inp -123.3028415 OK ( 10.47 sec) JAC_gen.inp -125.3316819 OK ( 10.57 sec) arginine.inp 0.1094507244 OK ( 0.47 sec) arginine0.inp 0.1152673853 OK ( 0.47 sec) arginine_crossC.inp 0.1152673853 OK ( 0.47 sec) water_reord.inp 0.001837009433 OK ( 0.73 sec) phenobenz.inp 0.2187388483 OK ( 0.50 sec) liquid.inp -85.77479499 OK ( 1.33 sec) wat125.inp -2.014827862 OK ( 0.71 sec) wat125_Tanneal.inp 125.766658 OK ( 0.60 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.56 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.69 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.33 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.33 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.45 sec) H2OFe-5_75.inp -4.640857361 OK ( 1.26 sec) acn-2.inp - OK ( 0.73 sec) H2OFe-5_75-2.inp - OK ( 0.93 sec) I3.inp 13.03987398 OK ( 0.45 sec) water_tip4p.inp -0.01113905294 OK ( 0.86 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-5 (69 of 248) done in 42.90 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.33 sec) O2.inp -23.35034419 OK ( 1.46 sec) H2O-3.inp -23.37414918 OK ( 4.58 sec) N3-rp_colvar.inp -270.2156344 OK ( 5.08 sec) Periclase.inp -44.9984819 OK ( 1.77 sec) Periclase_2.inp -42.82308225 OK ( 3.89 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 1.62 sec) LM-KSDO.inp -5270.281693 OK ( 2.79 sec) LM-KSDO-D.inp -5270.377102 OK ( 3.81 sec) SiO2.inp -2190.754856 OK ( 4.92 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-3-2 (70 of 248) done in 30.25 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.33 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.30 sec) 1He_PBE0.inp -2.894541926 OK ( 0.33 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.30 sec) 3He_PBE.inp -1.898978065 OK ( 0.34 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.34 sec) 3He_PBE0.inp -1.898189559 OK ( 0.33 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.31 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.34 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.33 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.29 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.33 sec) 1H2_PBE.inp -1.158884432 OK ( 6.63 sec) 3H2_PBE.inp -0.7952706724 OK ( 12.86 sec) 1H2_PBEsol.inp -1.140600615 OK ( 6.47 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 12.68 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-xc (71 of 248) done in 42.52 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.51 sec) N3-2.inp -29.65939373 OK ( 1.42 sec) N3-3.inp -29.49122674 OK ( 1.80 sec) N3-4.inp -29.2153556 OK ( 1.61 sec) N3-5.inp -29.50709985 OK ( 3.55 sec) N3-6.inp -29.4719005 OK ( 1.64 sec) N3-7.inp -29.35328159 OK ( 2.26 sec) N3-8.inp -27.52917559 OK ( 1.57 sec) N3-9.inp -29.51855314 OK ( 1.11 sec) N3-10.inp -29.76885497 OK ( 0.87 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.60 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 0.93 sec) H-1.inp -0.4874805213 OK ( 0.54 sec) H-2.inp -0.4874758872 OK ( 0.43 sec) H2O-1.inp -15.4223921 OK ( 0.47 sec) H2O.inp -17.16150636 OK ( 0.86 sec) H2O-dist-1.inp -34.28553811 OK ( 0.63 sec) H2O-dist-2.inp -34.28553811 OK ( 0.59 sec) H2O-dist-3.inp -34.28553811 OK ( 0.65 sec) H2O-dist-4.inp -34.28553811 OK ( 0.60 sec) H2O-dist-8.inp -33.4701239 OK ( 0.42 sec) H2_trip.inp -0.7174062327 OK ( 0.79 sec) C-sic-1.inp -5.301453041 OK ( 1.32 sec) C-sic-2.inp -5.327605754 OK ( 0.96 sec) C_ot.inp -5.337464545 OK ( 0.51 sec) C_fermi.inp -5.341092846 OK ( 0.49 sec) Al_fermi.inp -8.172968387 OK ( 1.29 sec) H2O-plan-2.inp - OK ( 1.37 sec) H2O-plan-3.inp - OK ( 9.84 sec) H2O-broy.inp -15.92280593 OK ( 0.59 sec) H2O-dist-17.inp -33.4701239 OK ( 0.44 sec) CH4-1.inp -7.945068706 OK ( 5.05 sec) CH4-2.inp -7.945068706 OK ( 4.17 sec) CH4-3.inp -7.945068706 OK ( 2.77 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-2 (72 of 248) done in 52.67 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.36 sec) H2OandI-dangchang.inp -2.649722647 OK ( 7.73 sec) deca_cg.inp -0.7108721183 OK ( 0.51 sec) deca_sc.inp -0.2527794713 OK ( 0.64 sec) ethanol_cg.inp -0.09237742877 OK ( 0.33 sec) ethanol_sc.inp -0.09237742877 OK ( 0.32 sec) nacl_cg.inp -160.3038542 OK ( 1.21 sec) nacl_sc.inp -160.3038542 OK ( 2.30 sec) quartz_cg.inp 11.09106256 OK ( 8.26 sec) quartz_sc.inp 11.09106257 OK ( 7.09 sec) flibe.inp -1.175120404 OK ( 0.43 sec) fli_small1.inp 1.310083444 OK ( 0.33 sec) fli_small2.inp -0.280532103 OK ( 0.29 sec) fli_small3.inp -0.2042610216 OK ( 0.35 sec) KCl.inp -24.17934865 OK ( 2.35 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.34 sec) H2O-dimer-ref.inp - OK ( 0.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-pol (73 of 248) done in 33.13 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.56 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.54 sec) w512_pint_nose.inp 9.578071153 OK ( 1.89 sec) w512_pint_gle.inp -3.5646497 OK ( 1.79 sec) w512_pint_pile.inp 3.107998057 OK ( 2.78 sec) w512_pint_piglet.inp 218.9911465 OK ( 6.30 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 2.94 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 3.59 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 4.03 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.58 sec) he32_density.inp -2.141557593e-05 OK ( 2.95 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.44 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.39 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.57 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.60 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.94 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Pimd/regtest-2 (74 of 248) done in 31.91 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 3.08 sec) argon06.inp -85.18920857 OK ( 1.72 sec) argon07.inp -85.02497818 OK ( 3.92 sec) argon08.inp -85.02306261 OK ( 4.28 sec) argon09.inp -85.02787776 OK ( 2.26 sec) argon10.inp -85.0278647 OK ( 2.34 sec) argon11.inp -84.67837137 OK ( 3.89 sec) argon12.inp -84.67843112 OK ( 5.31 sec) argon13.inp -84.81673426 OK ( 2.85 sec) argon14.inp -84.69943318 OK ( 1.69 sec) argon-beef.inp -42.46387625 OK ( 5.28 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.51 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.41 sec) dftd3bj_t3.inp -0.001124240038 OK ( 3.62 sec) dftd3bj_t4.inp -84.29833903 OK ( 2.23 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dft-vdw-corr-3 (75 of 248) done in 44.38 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.40 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.50 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.43 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.71 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.46 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.51 sec) al2o3.inp -281.4947998 OK ( 0.88 sec) al2o3-res.inp -281.5185543 OK ( 1.46 sec) nh3_4x6.inp -0.6090690347 OK ( 0.55 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.47 sec) nh3_dist.inp -0.6090687766 OK ( 0.55 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.64 sec) cu_eam_0.inp 0.165412608 OK ( 0.40 sec) cu_eam_1.inp -4.097149918 OK ( 0.47 sec) cu_eam_2.inp -4.096778366 OK ( 0.44 sec) cu_eam_3.inp -0.08911861109 OK ( 0.57 sec) NaCl.inp -75.42718738 OK ( 0.60 sec) NaCl-H2O.inp -8.480018753 OK ( 0.44 sec) water_2_TS.inp -0.000702308 OK ( 1.83 sec) water_2_TS_CG.inp -0.0034700359 OK ( 3.57 sec) argon.inp -0.0001787063 OK ( 0.35 sec) 2d_pot.inp -0.3565466437 OK ( 0.38 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.47 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.58 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.39 sec) agpt.inp -2.920773279 OK ( 0.73 sec) flibe_nopol.inp 0.01126002809 OK ( 0.43 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.33 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.34 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.32 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.32 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-3 (76 of 248) done in 20.53 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 2.22 sec) almo-no-deloc.inp -137.5573048 OK ( 2.03 sec) s-almo-no-deloc.inp -376.101217 OK ( 3.56 sec) s-almo-no-deloc-odd-ne.inp -115.2556113 OK ( 3.67 sec) FH-chain.inp -98.10832 OK ( 2.49 sec) ion-pair.inp -115.0062797 OK ( 21.78 sec) LiF.inp -127.5393195 OK ( 6.52 sec) zero-electron-frag.inp -98.72860526 OK ( 4.56 sec) matrix-iterate.inp -127.3791245 OK ( 7.30 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-2 (77 of 248) done in 54.13 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 1.52 sec) si8_kerker.inp -31.15224295 OK ( 2.08 sec) si8_pulay.inp -31.16058546 OK ( 1.85 sec) si8_broy.inp -31.14863008 OK ( 1.75 sec) si8_pulay_md.inp -31.16216175 OK ( 6.39 sec) si8_pulay_skip.inp -31.16145405 OK ( 3.04 sec) si8_pulay_reduce.inp -31.16058546 OK ( 1.92 sec) si8_pulay_restore.inp -31.16058546 OK ( 1.93 sec) si8_pulay_inverse.inp -31.16058546 OK ( 2.03 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 2.04 sec) si8_pulay_off.inp -31.16058546 OK ( 2.03 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 1.84 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 1.77 sec) si7c_kerker_test4.inp -32.89224024 OK ( 1.76 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 2.11 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 2.89 sec) si7c_broy_gapw.inp -32.75458171 OK ( 3.22 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 3.71 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.94 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 3.45 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-5 (78 of 248) done in 48.28 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 3.46 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 3.70 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 2.92 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.63 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.30 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.65 sec) H2_GP_pot_checkforces.inp - OK ( 2.39 sec) H2_GP_overlap_checkforces.inp - OK ( 5.72 sec) H2_GP_r12_checkforces.inp - OK ( 2.64 sec) H2_LAZY_checkforces.inp - OK ( 2.46 sec) H2_NN_r12_checkforces.inp - OK ( 3.02 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pao-4 (79 of 248) done in 28.89 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 8.07 sec) helium-pbe-4A.inp -5.080595414 OK ( 7.22 sec) helium-pbe-5A.inp -5.082976664 OK ( 6.27 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 10.66 sec) furane-pbe-4A.inp -80.83277823 OK ( 26.52 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pod (80 of 248) done in 58.73 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.43 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.30 sec) H2O-NMR-2.inp 60.5387 OK ( 1.53 sec) H2O-NMR-3.inp 60.4205 OK ( 1.68 sec) H2O-NMR-4.inp 75.1661 OK ( 1.60 sec) H2O-NMR-5.inp 60.5387 OK ( 1.63 sec) H2O-NMR-6.inp 60.5387 OK ( 1.87 sec) H2O-NMR-7.inp 60.5916 OK ( 1.59 sec) H2O-NMR-8.inp 60.5387 OK ( 1.89 sec) H2O-NMR-9.inp 60.4205 OK ( 1.71 sec) H2O-NMR-10.inp 60.5916 OK ( 1.64 sec) H2O-NMR-11.inp 60.5387 OK ( 1.80 sec) H2O-NMR-12.inp 60.6583 OK ( 1.74 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 1.86 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 5.19 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-1 (81 of 248) done in 28.47 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.73 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.69 sec) water_3_dist.inp -0.000146090953 OK ( 0.77 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.49 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.75 sec) ethene.inp 0.003001931812 OK ( 0.43 sec) butane.inp 0.04659131174 OK ( 0.81 sec) deca_ala.inp -1.036150905 OK ( 0.52 sec) deca_ala2.inp -1.036144564 OK ( 0.52 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.53 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.51 sec) deca_ala3.inp -1.036150905 OK ( 0.51 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.54 sec) deca_ala4.inp -1.041881139 OK ( 0.49 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.44 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.52 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.43 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.37 sec) deca_ala5.inp -0.9626461164 OK ( 0.62 sec) h2po4.inp -7.93833783 OK ( 1.19 sec) multi_psf.inp -3.795124601 OK ( 1.90 sec) multi_frag.inp -4.17322869 OK ( 2.43 sec) multi_frag_check.inp -4.17322869 OK ( 2.07 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.40 sec) water_intern.inp 0.003267090217 OK ( 0.38 sec) argon_msst.inp 400.6214697 OK ( 0.44 sec) argon_msst_damped.inp 393.9878894 OK ( 0.42 sec) h2.inp 0.0031286159 OK ( 0.34 sec) h2_parse.inp 0.0031286159 OK ( 0.31 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-1-2 (82 of 248) done in 20.52 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 0.75 sec) h2o-gapw-1.inp 458.213 OK ( 1.54 sec) ch4-gapw-1.inp 332.896 OK ( 1.40 sec) o2-gapw-uks-1.inp 754.628 OK ( 3.03 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 0.66 sec) c2h2_list-1.inp 287.95 OK ( 2.11 sec) no_list-1.inp 587.006 OK ( 2.62 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 2.77 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 2.98 sec) w2_3-selected-states-1.inp 364.094 OK ( 1.54 sec) w2_3-selected-states-2.inp 1698.09 OK ( 0.99 sec) ch4-gapw-restart-1.inp 332.896 OK ( 1.31 sec) o2-gapw-uks-restart-1.inp 754.575 OK ( 3.53 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-4 (83 of 248) done in 25.23 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.40 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.46 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.50 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.35 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.39 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.31 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.34 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.41 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.53 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.41 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.63 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.43 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.43 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.51 sec) water_IPBV.inp -7.744266186 OK ( 1.32 sec) water_IPBV_flex.inp -6.428099992 OK ( 1.20 sec) sod.inp 11.94215043 OK ( 0.47 sec) sod2.inp 11.94215043 OK ( 0.45 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 0.74 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 0.83 sec) nacl_wat.inp -9.110296224 OK ( 1.85 sec) H2O-ST_debug.inp 1.982832e-06 OK ( 2.52 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.48 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.50 sec) H2O_cs_intra_debug.inp:M054 8.82476633e-19 OK ( 2.85 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 2.85 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.73 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-2 (84 of 248) done in 22.88 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/MC/regtest MC_QS.inp -51.34794469 OK ( 1.42 sec) MC_QS_restart.inp -51.34909 OK ( 1.65 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.14 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 0.99 sec) GEMC_swap_box1.inp 0.558722 OK ( 1.68 sec) canonical.inp 0.55333815 OK ( 0.41 sec) canonical_bias.inp 0.38566238 OK ( 0.62 sec) virial.inp -723.498 OK ( 0.63 sec) hmc.inp -2.49775342 OK ( 10.81 sec) MC_QS_cluster.inp -123.5071437 OK ( 23.04 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/MC/regtest (85 of 248) done in 42.39 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 19.41 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 13.13 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 7.13 sec) H2O_dbl_cstr_otcg.inp -17.21986589 OK ( 11.72 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-2-1 (86 of 248) done in 51.40 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 45.30 sec) tyrosine_NVT.inp -481.7160599 OK ( 9.66 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/SE/regtest-force-mixing (87 of 248) done in 54.96 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 1.69 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.58 sec) H2O-field.inp - OK ( 3.19 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.68 sec) HF-field.inp -5.701622778 OK ( 0.92 sec) HF-field-gopt.inp -5.655931833 OK ( 1.64 sec) HF-field-debug.inp - OK ( 4.58 sec) HF-dfilter-debug.inp - OK ( 3.08 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.34 sec) HF-dfield.inp -5.660522424 OK ( 0.60 sec) HF-dfield-debug.inp - OK ( 3.01 sec) HF-loc-field.inp -5.652863033 OK ( 0.40 sec) HF-loc-field-gopt.inp -5.65791503 OK ( 1.03 sec) HF-loc-field-debug.inp - OK ( 1.04 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-2 (88 of 248) done in 24.79 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.47 sec) CO_xastphh.inp -100.2517107 OK ( 0.63 sec) CO_xastphh_r.inp -90.51322995 OK ( 0.83 sec) CO_xastpfh.inp -79.09997117 OK ( 0.94 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 7.38 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 2.41 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 3.60 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 2.64 sec) c8_broy_gapw_all.inp -303.719427 OK ( 1.08 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 2.96 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 1.58 sec) CO_xastpflex.inp -104.7756481 OK ( 2.80 sec) CO_xastpflex_c0.3l0.7.inp -96.35028372 OK ( 0.70 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw-1 (89 of 248) done in 28.76 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 0.97 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.33 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 0.98 sec) H2-rtp_CN.inp -0.9022396834 OK ( 0.97 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 0.91 sec) H2-emd_restart.inp -0.9022400194 OK ( 0.99 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.67 sec) H2-rtp_restart.inp -0.9022396835 OK ( 0.99 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.60 sec) H2-rtp-efield.inp -0.8312583089 OK ( 1.50 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 1.52 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 0.87 sec) H2-emd-efield.inp -0.8760125223 OK ( 1.40 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 1.51 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 1.55 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 1.00 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 2.47 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 2.31 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-2 (90 of 248) done in 22.56 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.58 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.58 sec) H+.inp 0.016349648 OK ( 0.58 sec) ef.inp 0.0002374429735 OK ( 0.33 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.51 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.38 sec) multipole_charge.inp -15.28764244 OK ( 0.37 sec) multipole_charge_check.inp -15.28764165 OK ( 0.37 sec) multipole_charge2.inp 6.59667401 OK ( 0.35 sec) multipole_charge3.inp 2.73306025 OK ( 0.36 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.36 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.35 sec) multipole_dipole.inp -0.01081858895 OK ( 0.35 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.34 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.35 sec) multipole_zero.inp 0.1138900356 OK ( 0.36 sec) deca_ala_include.inp -1.036150905 OK ( 0.55 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.24 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.32 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.84 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.89 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.75 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 3.12 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 1.95 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.38 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 0.79 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.36 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-1-3 (91 of 248) done in 19.71 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 12.02 sec) Ar_mixed_planar.inp -21.07446762 OK ( 11.21 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.98 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 5.94 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 16.95 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-1-3 (92 of 248) done in 48.10 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 5.44 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 5.44 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 5.27 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 5.27 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 8.65 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 8.65 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 4.34 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 4.34 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 4.23 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 4.23 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-lvlshift (93 of 248) done in 55.86 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 7.45 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 10.51 sec) almo-md-no-aspc.inp -136.4734843 OK ( 3.85 sec) xalmo-scf-md.inp -136.7055993 OK ( 6.88 sec) almo-md.inp -136.6225825 OK ( 4.34 sec) almo-md-wannier.inp -136.473479 OK ( 2.87 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-md (94 of 248) done in 35.89 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 3.42 sec) h2o-2.inp -75.93978939 OK ( 3.27 sec) h2o-3.inp -75.94409356 OK ( 11.84 sec) h2o-4.inp -75.95928404 OK ( 11.46 sec) h2o-5.inp -75.51398967 OK ( 9.52 sec) Hg_rel.inp -19596.66536 OK ( 12.56 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rel (95 of 248) done in 52.06 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 3.71 sec) Al2O3.inp -202.4557038 OK ( 2.85 sec) gly_noangvel.inp -49.65419017 OK ( 2.38 sec) Co_complex.inp -142.3067892 OK ( 1.62 sec) N3_rp_md.inp -270.16556 OK ( 5.76 sec) N3_dp_md.inp -270.1656937 OK ( 5.81 sec) N3_rp_dp_md.inp -270.165613 OK ( 5.61 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-3-4 (96 of 248) done in 27.73 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 18.10 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 18.27 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 8.99 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-2-2 (97 of 248) done in 45.36 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.32 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.51 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 5.04 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 4.94 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 5.12 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.39 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.40 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.37 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.41 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.41 sec) he32_only.inp -2.141557593e-05 OK ( 3.23 sec) he32_only_restart.inp -1.437723666e-05 OK ( 2.72 sec) water-in-helium.inp 0.001071754682 OK ( 3.09 sec) water-in-helium-restart.inp 0.001071612015 OK ( 2.75 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 2.60 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.35 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 1.01 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Pimd/regtest-1 (98 of 248) done in 34.67 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 1.06 sec) extrap-2.inp -34.29743947 OK ( 1.13 sec) extrap-3.inp -34.29743947 OK ( 1.09 sec) extrap-4.inp -34.29743962 OK ( 1.47 sec) extrap-5.inp -34.29743947 OK ( 1.14 sec) extrap-6.inp -34.2974397 OK ( 1.08 sec) extrap-7.inp -34.29743936 OK ( 1.54 sec) extrap-8.inp -34.29743792 OK ( 0.92 sec) extrap-9.inp -34.29743943 OK ( 1.17 sec) extrap-10.inp -34.29743947 OK ( 1.10 sec) extrap-1-far.inp -34.03789069 OK ( 1.04 sec) extrap-2-far.inp -34.03789067 OK ( 0.93 sec) extrap-3-far.inp -34.03789067 OK ( 0.99 sec) extrap-4-far.inp -34.03789067 OK ( 1.07 sec) extrap-5-far.inp -34.03789067 OK ( 0.98 sec) extrap-6-far.inp -34.03789056 OK ( 1.00 sec) extrap-7-far.inp -34.03789065 OK ( 1.11 sec) extrap-8-far.inp -34.03789067 OK ( 1.08 sec) extrap-9-far.inp -34.03789088 OK ( 1.24 sec) extrap-10-far.inp -34.03789067 OK ( 1.11 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-md-extrap (99 of 248) done in 22.28 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.34 sec) h2o_rtp.inp -5.765391523 OK ( 2.94 sec) h2o_emd.inp -5.766214835 OK ( 1.76 sec) si8_wan.inp -14.36588819 OK ( 1.05 sec) si_kp.inp -14.73033123 OK ( 1.89 sec) tmol.inp -41.90845661 OK ( 0.55 sec) ch2o.inp -7.844565703 OK ( 0.35 sec) ch2o_print.inp -7.844565703 OK ( 0.40 sec) ch2o_cube.inp -7.844565703 OK ( 0.64 sec) ch2o_dens.inp -7.844565703 OK ( 0.85 sec) ch2o_loc.inp -13.55045388 OK ( 0.80 sec) ch2o_mos.inp -7.844565703 OK ( 0.60 sec) si_print.inp -14.73033123 OK ( 1.74 sec) si_band.inp -14.73033123 OK ( 1.45 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.42 sec) graphite-stm.inp -7.914032283 OK ( 2.65 sec) si_dos.inp -14.73033123 OK ( 1.44 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-3 (100 of 248) done in 19.88 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.50 sec) metadyn2.inp -0.001467269462 OK ( 0.47 sec) metadyn3.inp -0.004655413968 OK ( 0.42 sec) metadyn4.inp -0.004664340983 OK ( 0.45 sec) metadyn5.inp 0.002608156579 OK ( 0.46 sec) metadyn6.inp -0.0001905990685 OK ( 0.50 sec) metadyn7.inp -0.0003393490556 OK ( 0.52 sec) metadyn8.inp 0.009809400932 OK ( 0.51 sec) fixed_points.inp 17.20019987 OK ( 0.34 sec) mtd_test0.inp -0.007528444529 OK ( 4.06 sec) mtd_test0_hill.inp -0.008277939535 OK ( 3.40 sec) mtd_test0_cuthill.inp -0.00876148635 OK ( 3.73 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 4.21 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 4.65 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-15 (101 of 248) done in 24.22 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 0.71 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.61 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 0.73 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 1.02 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 1.05 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 1.02 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 0.97 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 1.03 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 0.73 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 0.75 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 1.24 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 1.31 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 1.39 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.21 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.90 sec) constr.inp -28.23141514 OK ( 2.27 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 1.08 sec) constr_hb_mm.inp -30.72831524 OK ( 1.55 sec) constr_hb_qm.inp -30.55019252 OK ( 1.64 sec) water_3_dist.inp -17.13144098 OK ( 0.98 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-3 (102 of 248) done in 22.18 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 4.52 sec) prcl3.inp -78.92550303 OK ( 4.77 sec) ndcl3.inp -79.61434159 OK ( 4.64 sec) pmcl3.inp -80.14637339 OK ( 4.83 sec) smcl3.inp -80.74736186 OK ( 4.04 sec) eucl3.inp -81.47473679 OK ( 4.31 sec) gdcl3.inp -82.15217827 OK ( 4.31 sec) tbcl3.inp -82.76605346 OK ( 4.55 sec) dycl3.inp -83.42657165 OK ( 3.75 sec) hocl3.inp -84.08297419 OK ( 4.05 sec) ercl3.inp -84.75000682 OK ( 4.28 sec) tmcl3.inp -85.16789203 OK ( 4.07 sec) ybcl3.inp -85.88678285 OK ( 4.17 sec) lucl3.inp -86.49631414 OK ( 3.93 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-LnPP2 (103 of 248) done in 60.21 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.32 sec) ch2o-2.inp -5.821590614 OK ( 0.33 sec) ch2o-3.inp -5.813734135 OK ( 0.33 sec) ch2o-r.inp -5.813734135 OK ( 0.33 sec) h2-1.inp -0.7087556536 OK ( 0.30 sec) h2-2.inp -0.7087556536 OK ( 0.30 sec) h2-3.inp -0.7087556536 OK ( 0.30 sec) h2-4.inp -0.7104295297 OK ( 0.34 sec) h2o-32_1.inp -131.0863694 OK ( 0.53 sec) h2o-32_2.inp -131.0799969 OK ( 0.53 sec) h2o-32_3.inp -131.0752091 OK ( 0.46 sec) h2o-32_4.inp -131.0752091 OK ( 1.24 sec) MoS.inp -2.996161829 OK ( 0.48 sec) n2.inp -4.865607296 OK ( 0.33 sec) s2.inp -4.837318087 OK ( 0.34 sec) ch2o_atprop.inp -5.812814203 OK ( 0.31 sec) MoS_atprop.inp -2.996161829 OK ( 0.48 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.55 sec) co2_1.inp -8.555862466 OK ( 0.31 sec) co2_2.inp -8.555862466 OK ( 0.31 sec) co2_3.inp -8.555862466 OK ( 0.31 sec) si_kp1.inp -10.06358203 OK ( 0.57 sec) si_kp2.inp - OK ( 3.02 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-nonscc (104 of 248) done in 12.32 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 1.34 sec) base2.inp -4.08612338 OK ( 2.21 sec) base3.inp -4.085204604 OK ( 2.62 sec) str1.inp -4.086129009 OK ( 3.64 sec) str2.inp -32.67545045 OK ( 8.92 sec) str3.inp -4.085216098 OK ( 8.10 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-scc-2 (105 of 248) done in 26.83 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-grid simple_non-ortho_grid_auto.inp -20.1877269 OK ( 0.48 sec) simple_non-ortho_grid_validate.inp -20.1877269 OK ( 0.57 sec) simple_non-ortho_grid_ref.inp -20.1877269 OK ( 0.50 sec) simple_non-ortho_grid_cpu.inp -20.1877269 OK ( 0.52 sec) simple_non-ortho_grid_dgemm.inp -20.21657846 OK ( 0.49 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.76 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.71 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.71 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.69 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.73 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 4.09 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 3.97 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 3.57 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 3.00 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 3.19 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 3.01 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-grid (106 of 248) done in 26.98 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 0.88 sec) H2-big-2.inp -27.80842206 OK ( 1.06 sec) H2-big-3.inp -27.8085864 OK ( 1.06 sec) H2-big-4.inp -27.80850517 OK ( 0.99 sec) H2-big-5.inp -18.23364515 OK ( 0.66 sec) H2-big-6.inp -18.23364515 OK ( 0.48 sec) H2-big-7.inp -27.80842206 OK ( 1.55 sec) H2-big-8.inp -27.80842206 OK ( 1.53 sec) H2-big-9.inp -27.80839564 OK ( 1.00 sec) H2-big-10.inp -27.86156905 OK ( 3.20 sec) H2-big-11.inp -27.86159178 OK ( 5.52 sec) H2-big-12.inp -27.80842206 OK ( 1.03 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 0.99 sec) H2-big-nimages.inp -27.80842206 OK ( 1.16 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.53 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 1.03 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dm-ls-scf-1 (107 of 248) done in 23.17 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-5-vib wat_freq.inp:Vib_freq 1736.710173 OK ( 0.34 sec) wat_freq.inp:Vib_frc_const 0.122443 OK ( 0.34 sec) wat_freq_norot.inp 1736.710173 OK ( 0.38 sec) wat_freq_freeze.inp -37.593284 OK ( 0.39 sec) wat_mode_sel.inp - OK ( 0.35 sec) wat_mode_sel_range.inp - OK ( 0.36 sec) wat_md_vib_init.inp 165.643778 OK ( 0.39 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.54 sec) N3dye_geoopt.inp 0.5616272352 OK ( 8.72 sec) N3dye_vib_bfgs.inp 1503.831617 OK ( 2.03 sec) N3dye_vib_bfgs2.inp 1721.15182 OK ( 0.94 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.05 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.97 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.41 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.92 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.46 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-5-vib (108 of 248) done in 18.61 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600504 OK ( 5.69 sec) 2H2O_dpa_2.inp -34.38595612 OK ( 5.35 sec) 2H2O_dpa_3.inp -34.38555836 OK ( 5.53 sec) 2H2O_dpa_4.inp -34.32111655 OK ( 4.76 sec) 2H2O_dpa_5.inp -34.38555833 OK ( 8.80 sec) 2H2O_dpa_6.inp -34.32111659 OK ( 7.40 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-lrigpw-2 (109 of 248) done in 37.54 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 4.14 sec) h2o_f13.inp -5.768600886 OK ( 3.18 sec) h2o_f14.inp -5.768600886 OK ( 3.96 sec) h2o_f18.inp -5.769593107 OK ( 4.23 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-stda-force (110 of 248) done in 15.51 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 0.36 sec) wdim_nonscc.inp -4.103196492 OK ( 0.35 sec) wdimmc_scc.inp -4.073207387 OK ( 0.36 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.39 sec) epc_1.inp -4.071784049 OK ( 0.42 sec) epc_2.inp -4.071742011 OK ( 0.35 sec) epc_3.inp -4.103221098 OK ( 0.42 sec) epc_4.inp -4.071792194 OK ( 0.38 sec) fdeb_1.inp - OK ( 1.17 sec) fdeb_2.inp - OK ( 1.75 sec) fdeb_3.inp - OK ( 0.63 sec) fdeb_4.inp - OK ( 1.89 sec) fdeb_5.inp - OK ( 1.06 sec) fdeb_6.inp - OK ( 2.17 sec) fdeb_7.inp - OK ( 3.13 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/DFTB/regtest (111 of 248) done in 14.80 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 5.18 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 4.49 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 10.63 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 10.20 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.27 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.26 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.86 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-1-1 (112 of 248) done in 35.88 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 4.42 sec) FHchain-dogleg.inp -99.28298486 OK ( 17.44 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 2.54 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 8.44 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-trustr (113 of 248) done in 32.84 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 3.94 sec) NO2-EPR-2.inp -0.00142773 OK ( 6.30 sec) NO2-EPR-3.inp -0.00166564 OK ( 6.09 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 3.54 sec) H2Om.inp -75.90112324 OK ( 3.84 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-epr-1 (114 of 248) done in 23.70 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 9.21 sec) Rn_stuttgart_gapw.inp 3584.128217 OK ( 18.80 sec) SbH3_def2_gapw.inp -241.6014363 OK ( 17.86 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ecp-2 (115 of 248) done in 45.87 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-4 4ring1.inp -596.9932045 OK ( 1.45 sec) 4ring2.inp -596.9925368 OK ( 1.53 sec) 5ring1.inp -747.2103543 OK ( 1.42 sec) 5ring2.inp -747.2103543 OK ( 1.46 sec) 5ring3.inp -747.2096556 OK ( 1.43 sec) 6ring1.inp -896.901104 OK ( 1.37 sec) 6ring2.inp -896.9011801 OK ( 1.35 sec) 6ring3.inp -896.9005808 OK ( 1.30 sec) 6ring4.inp -896.900574 OK ( 1.49 sec) 6ring5.inp -896.9028932 OK ( 1.34 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-4 (116 of 248) done in 14.13 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 1.86 sec) almo-guess.inp -137.6530429 OK ( 4.04 sec) almo-scf.inp -137.6522141 OK ( 4.63 sec) almo-d.inp -85.96394479 OK ( 7.56 sec) almo-fullx.inp -137.6538995 OK ( 2.09 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 3.18 sec) almo-then-wannier.inp -137.653091 OK ( 2.12 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-1 (117 of 248) done in 25.48 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 0.60 sec) ch2o_2.inp -22.56644339 OK ( 0.57 sec) ch2o_3.inp -59.93603129 OK ( 0.59 sec) ch2o_4.inp -59.93603129 OK ( 0.57 sec) ch2o_5.inp -22.56644339 OK ( 0.66 sec) ch2o_6.inp -59.93603129 OK ( 0.67 sec) ch2o_7.inp -22.56644339 OK ( 0.59 sec) ch2o_8.inp -22.56644339 OK ( 0.64 sec) ch2o_9.inp -22.56644339 OK ( 0.61 sec) H2_upf.inp -1.135018638 OK ( 4.98 sec) H2O_upf.inp -17.11481723 OK ( 6.85 sec) CH2O_upf.inp -22.74201419 OK ( 8.47 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-kind (118 of 248) done in 25.79 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.41 sec) wdim_nonscc.inp -5.770172371 OK ( 0.38 sec) wdimmc_scc.inp -5.766599393 OK ( 0.38 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.40 sec) epc_1.inp -5.770199034 OK ( 0.36 sec) epc_2.inp -5.770172371 OK ( 0.35 sec) epc_3.inp -5.770199034 OK ( 0.37 sec) epc_4.inp -5.770211194 OK ( 0.39 sec) fdeb_1.inp - OK ( 1.22 sec) fdeb_2.inp - OK ( 1.07 sec) fdeb_3.inp - OK ( 0.94 sec) fdeb_4.inp - OK ( 2.13 sec) fdeb_5.inp - OK ( 1.06 sec) fdeb_6.inp - OK ( 1.32 sec) fdeb_7.inp - OK ( 1.51 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/xTB/regtest (119 of 248) done in 12.29 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 0.56 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.49 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 0.55 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.43 sec) o2_ot_chol_1.inp -31.80544971 OK ( 0.66 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.48 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 0.61 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 0.54 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 0.39 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 0.45 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.44 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.35 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.37 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.41 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.41 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.42 sec) no_ot_precond_2.inp -24.55091532 OK ( 0.41 sec) no_ot_precond_3.inp -24.55091532 OK ( 0.41 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.39 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.43 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.46 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.39 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.38 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.39 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-refine-2 (120 of 248) done in 10.81 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 5.72 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.85 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 2.08 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.41 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 2.16 sec) O2_debug_ints.inp - OK ( 2.04 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.37 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.93 sec) H2O_lri_shg.inp -10.25090614 OK ( 1.15 sec) H2O_lri_molopt.inp -17.16069025 OK ( 6.03 sec) H2O_lri_ppl.inp 0.000961688742 OK ( 5.41 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-lrigpw (121 of 248) done in 31.15 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 2.64 sec) H2O-meta.inp -17.16168354 OK ( 2.48 sec) H2O-meta_res0.inp -17.16173774 OK ( 1.29 sec) H2O-meta_res1.inp -17.16200759 OK ( 0.85 sec) H2O-meta_res2.inp -17.16019189 OK ( 1.73 sec) H2O-meta_res3.inp -17.16211384 OK ( 1.79 sec) H2O-tpss.inp -34.4756404 OK ( 1.19 sec) H2O-tpss_new.inp -34.4756404 OK ( 1.26 sec) farming.inp - OK ( 3.20 sec) H2O-meta_coord.inp -17.15682022 OK ( 2.58 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 1.73 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 1.72 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-2-2 (122 of 248) done in 22.47 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.61 sec) argon-nose.inp -0.1695623756 OK ( 0.64 sec) argon-csvr.inp -0.170032262 OK ( 0.81 sec) argon-gle.inp -0.1788822513 OK ( 0.81 sec) argon-gle_r.inp -0.1703203103 OK ( 0.89 sec) water_mm3.inp 0.003534941657 OK ( 0.29 sec) lamol.inp 0.8088165094 OK ( 1.14 sec) imp_test_11.inp 0.8045746472 OK ( 0.34 sec) imp_test_12.inp 0.8045746472 OK ( 0.35 sec) imp_test_21.inp 0.8045746472 OK ( 0.28 sec) imp_test_22.inp 0.8045746472 OK ( 0.27 sec) opbend_test.inp 3.691532536 OK ( 0.30 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.28 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.28 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.29 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.29 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.29 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.29 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.35 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.33 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.34 sec) ignore.inp -9.116365366e-07 OK ( 0.37 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-14 (123 of 248) done in 9.83 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.69 sec) pot_input.inp 0.0427871243 OK ( 0.34 sec) pot_bond.inp 0.01832010638 OK ( 0.35 sec) pot_bend.inp 0.006399018117 OK ( 0.39 sec) pot_ub.inp 0.002959259734 OK ( 0.37 sec) pot_tor.inp 0.01187788307 OK ( 0.30 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.34 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.37 sec) gmax.inp -1.082992226 OK ( 0.41 sec) argon_wildcard.inp -0.2096349295 OK ( 0.36 sec) argon_muc.inp -0.4170663342 OK ( 0.91 sec) argon_muc-r.inp -0.4190923589 OK ( 0.95 sec) argon.inp -0.2112299639 OK ( 0.75 sec) argon_npt.inp -0.2059740245 OK ( 0.77 sec) water_1.inp 0.003747604587 OK ( 0.89 sec) water_1_res_1.inp 0.002806767262 OK ( 0.38 sec) water_1_res_2.inp 0.009063524399 OK ( 0.40 sec) water_1_res_3.inp 0.008010945505 OK ( 0.39 sec) water_2.inp 0.002683365303 OK ( 0.81 sec) water_2_rescaleF.inp 0.9387010189 OK ( 0.77 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-1-1 (124 of 248) done in 10.94 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.49 sec) ch2o_t02.inp 1.089157505 OK ( 0.49 sec) ch2o_t03.inp 1.148191818 OK ( 0.83 sec) ch2o_t04.inp 1.098296622 OK ( 2.27 sec) ch2o_t05.inp 22.68436521 OK ( 0.44 sec) ch2o_t06.inp 22.97618887 OK ( 0.86 sec) ch2o_t07.inp 0.9541018349 OK ( 0.64 sec) ch2o_t08.inp 0.963128389 OK ( 3.00 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 0.78 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.35 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 2.36 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-debug (125 of 248) done in 12.50 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 0.48 sec) htest_2.inp -17.14603642 OK ( 0.52 sec) htest_3.inp -17.14603642 OK ( 0.62 sec) htest_4.inp -17.14603642 OK ( 0.52 sec) htest_5.inp -17.14603642 OK ( 0.53 sec) htest_6.inp -17.14603642 OK ( 0.64 sec) htest_7.inp -17.13771713 OK ( 0.61 sec) htest_8.inp -17.13771713 OK ( 0.57 sec) htest_9.inp -17.13771713 OK ( 0.66 sec) hlsd_1.inp -16.81101157 OK ( 0.78 sec) hlsd_2.inp -16.81101157 OK ( 0.79 sec) hlsd_3.inp -16.81101157 OK ( 0.65 sec) hlsd_4.inp -16.81101157 OK ( 0.69 sec) hlsd_5.inp -16.81101157 OK ( 0.77 sec) hlsd_6.inp -16.80070758 OK ( 0.74 sec) hlsd_7.inp -16.80070758 OK ( 0.80 sec) hlsd_8.inp -16.80070758 OK ( 0.89 sec) hlsd_9.inp -16.80070758 OK ( 0.85 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-hirshfeld (126 of 248) done in 12.10 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.32 sec) gss-gsscs.inp -0.1789539142 OK ( 0.30 sec) gss-gss.inp -0.1414271406 OK ( 0.33 sec) gss-pntcs.inp -0.1666364174 OK ( 0.33 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.33 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.32 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.33 sec) pnt-gss.inp -0.1910652897 OK ( 0.33 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.33 sec) pnt-pnt.inp -0.2059018994 OK ( 0.33 sec) gcd.gcd.inp -0.2374898971 OK ( 0.34 sec) gcd.pcd.inp -0.2108033655 OK ( 0.33 sec) gc_.gcd.inp -0.1953044272 OK ( 0.31 sec) gc_.gq_.inp -0.2404962634 OK ( 0.32 sec) gc_.pcd.inp -0.1867886024 OK ( 0.32 sec) g_d.g_d.inp 0.00289073679 OK ( 0.32 sec) g_d.p_d.inp 0.001676117357 OK ( 0.33 sec) pcd.gcd.inp -0.2108033655 OK ( 0.27 sec) pcd.pcd.inp -0.247802765 OK ( 0.27 sec) pc_.gcd.inp -0.1867886024 OK ( 0.28 sec) pc_.gq_.inp -0.2125465276 OK ( 0.27 sec) pc_.pcd.inp -0.1903379851 OK ( 0.27 sec) pc_.pq_.inp -0.2518713293 OK ( 0.28 sec) p_d.g_d.inp 0.001676117357 OK ( 0.33 sec) p_d.p_d.inp 0.00391208105 OK ( 0.27 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-gauss (127 of 248) done in 7.76 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 2.01 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.40 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 2.65 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 3.34 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 10.12 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 2.78 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 2.96 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NNP/regtest-1 (128 of 248) done in 24.25 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.35 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.40 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.37 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.41 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.39 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.43 sec) nh3-meta-0.inp 0.1103559725 OK ( 0.58 sec) nh3-meta-1.inp 0.02395480691 OK ( 0.63 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.67 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.62 sec) nh3-meta-4.inp 0.01529445258 OK ( 0.93 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 0.96 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 1.02 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.44 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.77 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.74 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.75 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-10 (129 of 248) done in 10.47 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ec-meta N2_pade_tpss.inp -19.52954681 OK ( 1.51 sec) N2_tpss_pade.inp -19.79549239 OK ( 2.60 sec) N2_pade_br89.inp -19.51904404 OK ( 1.58 sec) N2_br89_pade.inp -19.79537031 OK ( 3.52 sec) N2_pade_tpss_stress.inp -5019698.655 OK ( 1.60 sec) N2_tpss_pade_stress.inp -5026524.013 OK ( 2.80 sec) N2_pade_br89_stress.inp -5032732.521 OK ( 1.88 sec) N2_br89_pade_stress.inp -5025432.922 OK ( 3.79 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ec-meta (130 of 248) done in 19.26 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-2-1 H2-vib.inp:Vib_freq 3855.524137 OK ( 3.25 sec) H2-vib.inp:Vib_frc_const 0.567013 OK ( 3.25 sec) H2-vib_tc.inp -5.75148845 OK ( 3.02 sec) N2_raman.inp:Vib_freq 2662.743559 OK ( 7.60 sec) N2_raman.inp:Vib_frc_const 3.757279 OK ( 7.60 sec) H2O-2.inp -17.14619645 OK ( 0.67 sec) H2O-3.inp -17.14553123 OK ( 0.75 sec) H2O-4.inp -17.14677585 OK ( 0.81 sec) ZrO.inp -62.20561058 OK ( 0.57 sec) Ar-12.inp -21.04252 OK ( 0.76 sec) Ar-13.inp -21.12624107 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-2-1 (131 of 248) done in 29.00 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.52 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.56 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.64 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 1.71 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 1.74 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 2.31 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 2.76 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-2-erf (132 of 248) done in 14.93 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 4.01 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 4.53 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 5.04 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 1.19 sec) Ar_neumann.inp -21.07453252 OK ( 9.43 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-1-2 (133 of 248) done in 24.20 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 0.98 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.49 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.50 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.63 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.64 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.61 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.62 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.66 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 0.74 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 0.81 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.45 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.46 sec) h2o_vib.inp:Vib_freq 1465.675518 OK ( 1.81 sec) h2o_vib.inp:Vib_frc_const 0.087928 OK ( 1.81 sec) tmol.inp -41.90845661 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-4 (134 of 248) done in 11.86 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 1.62 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 2.34 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 1.99 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 3.77 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 1.63 sec) SiC-stress-tpss.inp 13314.50561 OK ( 11.77 sec) SiC-stress-br89.inp -51222.34096 OK ( 9.09 sec) LiH-stress-pbe-uks-vdW.inp -2665.483588 OK ( 4.11 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-stress (135 of 248) done in 36.31 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 3.41 sec) check_ex_14.inp 0.005020140884 OK ( 0.32 sec) test_ex_14.inp 0.005020140884 OK ( 0.29 sec) si_muc_cell_opt.inp -2.722226045 OK ( 0.35 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.32 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.33 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.30 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.28 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.29 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.48 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.56 sec) Si_geo_opt_cell_opt.inp -20.28131888 OK ( 2.07 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 0.96 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.06 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-13 (136 of 248) done in 12.75 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 0.80 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.77 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.80 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.77 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.66 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.74 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.79 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.81 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.73 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.77 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.70 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.71 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.76 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.77 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dm-ls-scf-4 (137 of 248) done in 12.12 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 1.97 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 4.16 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 0.68 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 0.76 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.50 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 2.08 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 0.81 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 5.16 sec) CH_GV09_1.0.inp -4.598726884 OK ( 7.61 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 9.43 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-hole-funct (138 of 248) done in 33.15 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.51 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.50 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.47 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.43 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.49 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.62 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.61 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 0.94 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 5.04 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-2-swave (139 of 248) done in 13.64 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 13.43 sec) hbn3_1h2o_ff_pyz.inp 5.6822505 OK ( 6.89 sec) hbn3_1h2o_dipcor_ff.inp 6.4239006 OK ( 12.96 sec) hbn3_1h2o_dipcor_ff_pyz.inp 5.6389958 OK ( 7.14 sec) hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 13.23 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-slab (140 of 248) done in 53.64 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nonortho graphite.inp -20.0284259 OK ( 1.08 sec) graphite2.inp -20.28574811 OK ( 1.15 sec) graphite3.inp -20.0284259 OK ( 1.07 sec) graphite-stm.inp - OK ( 5.83 sec) graphite-lumo.inp -14.594757 OK ( 1.77 sec) graph_b111.inp 216400.4951 OK ( 7.99 sec) graph_b111_gapw.inp 170911.7464 OK ( 11.90 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nonortho (141 of 248) done in 30.80 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 1.61 sec) h2o-gapw-3.inp 68.8564 OK ( 1.62 sec) h2o-gapw-4.inp 427.748 OK ( 1.21 sec) o2-gapw-uks-1.inp 754.575 OK ( 3.64 sec) o2-gapw-uks-3.inp 1068.33 OK ( 3.67 sec) o2-gapw-uks-4.inp 766.648 OK ( 2.47 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-5 (142 of 248) done in 14.23 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.75 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 1.20 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 1.90 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 2.00 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 1.12 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 1.15 sec) He2H-mixed-cdft-2.inp -7.903685241 OK ( 1.02 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 0.89 sec) He2H-mixed-cdft-4.inp -6.736747339 OK ( 3.26 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-5 (143 of 248) done in 13.30 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 17.38 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-smeagol-1 (144 of 248) done in 17.38 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 6.21 sec) C2H4_GRRM.inp -13.93037233 OK ( 0.54 sec) h2o_GRRM.inp:Vib_freq 1465.675518 OK ( 1.95 sec) h2o_GRRM.inp:Vib_frc_const 0.087928 OK ( 1.95 sec) C2H4_frozen_GRRM.inp -13.93037233 OK ( 0.54 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 1.50 sec) C2H4_SCINE.inp -13.14346149 OK ( 0.67 sec) h2o_SCINE.inp:Vib_freq 1465.675518 OK ( 2.16 sec) h2o_SCINE.inp:Vib_frc_const 0.087928 OK ( 2.16 sec) h2o_NEWTONX.inp:Vib_freq 1447.380435 OK ( 1.43 sec) h2o_NEWTONX.inp:Vib_frc_const 0.085778 OK ( 1.43 sec) cif_symbol_1st_column.inp -13.41107059 OK ( 0.49 sec) cif_symbol_2nd_column.inp -13.41107059 OK ( 0.53 sec) cif_symbol_missing.inp -13.41107059 OK ( 0.58 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-9 (145 of 248) done in 22.14 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 14.20 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 7.52 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ps-implicit-2-3 (146 of 248) done in 21.72 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 2.25 sec) si8_broy_kry.inp -31.0653445 OK ( 2.83 sec) si8_broy_kry_r.inp -31.06537127 OK ( 5.68 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 2.27 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 2.41 sec) si8_broy_lsd.inp -31.14863008 OK ( 3.57 sec) md-01.inp -1.163861679 OK ( 3.65 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-7 (147 of 248) done in 22.66 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-bs cu2cl6_m1_std.inp -184.395693 OK ( 8.24 sec) cu2cl6_m3_std.inp -184.4545159 OK ( 7.36 sec) cu2cl6_m1_clp6cud9.inp -183.9493004 OK ( 7.67 sec) cu2cl6_m3_clp6cud9.inp -184.4251373 OK ( 7.25 sec) o2.inp -31.67129697 OK ( 5.92 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-bs (148 of 248) done in 36.44 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 7.14 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 6.93 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 6.78 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781 OK ( 6.61 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 2.93 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 2.49 sec) si8_lsd_broy_wc.inp 2032.378846 OK ( 2.52 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-6-2 (149 of 248) done in 35.40 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dft-vdw-corr-4 pbe_dftd4.inp -0.002831022303 OK ( 2.91 sec) pbe_dftd4_force.inp 4.37932362e-05 OK ( 3.01 sec) pbe_dftd4_stress.inp -203.1239147 OK ( 5.76 sec) pbe_dftd4_bsse.inp 0.006697 OK ( 5.24 sec) ta1.inp - OK ( 4.16 sec) ta2.inp - OK ( 4.71 sec) ta3.inp - OK ( 4.34 sec) ta4.inp 28359.87243 OK ( 5.23 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dft-vdw-corr-4 (150 of 248) done in 35.37 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ecp ICl_lanl2dz_gpw.inp -26.20823873 OK ( 7.33 sec) Rn_stuttgart_gapw.inp -29.58723937 OK ( 15.46 sec) SbH3_def2_gapw.inp -241.4147693 OK ( 3.76 sec) HCl_ccECP.inp -15.45770943 OK ( 1.77 sec) HCl_force.inp - OK ( 3.39 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ecp (151 of 248) done in 31.70 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 1.14 sec) HeH-cdft-newton-fd1.inp -2.432124887 OK ( 3.47 sec) HeH-cdft-md-newton-1-1.inp -2.43812205 OK ( 2.10 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 2.60 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 2.74 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 2.66 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-4-3 (152 of 248) done in 14.71 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 2.09 sec) h2o_apt_dyn.inp -0.776093 OK ( 6.68 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 1.57 sec) h2o_apt_uks.inp -0.879582 OK ( 4.00 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 3.67 sec) h2o_apt_loc.inp -0.879586 OK ( 2.50 sec) h2o_apt_pbc.inp -0.938707 OK ( 2.68 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 2.52 sec) h2o_aat.inp -0.857427 OK ( 3.30 sec) h2o_apt_fdiff.inp 0.0034319919 OK ( 1.96 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dcdr (153 of 248) done in 30.98 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 0.60 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 8.09 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 1.51 sec) H2O_md_polar.inp 0.6193793043 OK ( 7.36 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.41 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.41 sec) h2o_LRraman_LRI.inp 0.004283562822 OK ( 1.38 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-polar (154 of 248) done in 19.76 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 1.69 sec) dftd2_t1.inp -0.002910714182 OK ( 0.45 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.37 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.37 sec) dftd2_t4.inp -0.0278560736 OK ( 1.43 sec) dftd3_t1.inp -0.001476851988 OK ( 0.47 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.39 sec) dftd3_t3.inp -0.000215884852 OK ( 0.42 sec) dftd3src1.inp -0.02610167828 OK ( 2.85 sec) dftd3src2.inp -0.0119047261 OK ( 5.07 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dft-vdw-corr-1 (155 of 248) done in 13.52 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 1.11 sec) c8_broy.inp -43.77621009 OK ( 1.24 sec) c8_broy_gop.inp -44.22132785 OK ( 2.01 sec) c8_broy_gapw.inp -41.31719461 OK ( 1.74 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 3.00 sec) Ne_nlcc_md.inp -70.15254024 OK ( 3.53 sec) c8_broy_elpa.inp -43.77621009 OK ( 1.15 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 2.68 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-6-4 (156 of 248) done in 16.47 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 1.12 sec) HeH-cdft-newton-fd1backward.inp -2.800989275 OK ( 1.20 sec) HeH-cdft-newton-fd2.inp -2.713195918 OK ( 1.31 sec) HeH-cdft-newton-fd1central.inp -2.763573503 OK ( 1.30 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448523871 OK ( 3.09 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 0.87 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 3.71 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-4-2 (157 of 248) done in 12.60 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 0.70 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 0.76 sec) water_colv_excl_mm.inp -12.80717763 OK ( 0.75 sec) water_colv_excl_qm.inp -12.80780864 OK ( 0.71 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.52 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 0.63 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 0.57 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 0.63 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 2.95 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/SE/regtest_2 (158 of 248) done in 8.21 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/LIBTEST/libbqb test_01.inp - OK ( 21.79 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/LIBTEST/libbqb (159 of 248) done in 21.79 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 1.13 sec) He+-noconstraint.inp -2.050079345 OK ( 0.52 sec) H-noconstraint.inp -0.4573446578 OK ( 0.48 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.44 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.55 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.51 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.53 sec) HeH-cdft-9.inp - OK ( 0.59 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.74 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.77 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.78 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.50 sec) HeH-cdft-10.inp - OK ( 0.55 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-2 (160 of 248) done in 8.10 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 1.86 sec) CO_xastpxhh.inp -103.602119 OK ( 4.76 sec) CO_xastpval.inp -113.2755519 OK ( 0.64 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 1.04 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 2.25 sec) CO_xes_core0.5.inp -103.5126689 OK ( 4.14 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw-3 (161 of 248) done in 14.69 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 0.54 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 1.10 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 1.12 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 1.03 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 0.61 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 0.73 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 0.80 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.46 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 0.52 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 0.54 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dm-ls-scf-2 (162 of 248) done in 7.47 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 0.96 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 1.14 sec) vib-mixed.inp:Vib_freq 2160.693948 OK ( 2.23 sec) vib-mixed.inp:Vib_frc_const 0.184127 OK ( 2.23 sec) dip-mixed.inp -17.24850633 OK ( 0.74 sec) vib-int-mixed.inp:Vib_freq 2284.489403 OK ( 7.31 sec) vib-int-mixed.inp:Vib_frc_const 0.206952 OK ( 7.31 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-1-vib (163 of 248) done in 21.92 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 0.93 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 0.87 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 0.79 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.78 sec) o2_ot_refine_1.inp -31.64514797 OK ( 1.38 sec) o2_ot_refine_2.inp -31.4799628 OK ( 1.37 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 1.10 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 1.11 sec) ethylene_l1_loc.inp 40.6360164 OK ( 1.06 sec) o2_ot_refine_roks.inp -31.33473048 OK ( 1.36 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-refine (164 of 248) done in 10.75 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 1.12 sec) wfn_ex2.inp -636.1263536 OK ( 1.10 sec) wfn_ex3.inp -636.1263536 OK ( 1.27 sec) wfn_ex4.inp -636.1263536 OK ( 1.30 sec) H2O-4.inp -636.0429871 OK ( 1.96 sec) LiH.inp 102436.8588 OK ( 1.82 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-3-3 (165 of 248) done in 8.56 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.66 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.51 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.50 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.63 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.53 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.42 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.51 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.45 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.44 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.57 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.51 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.43 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-9 (166 of 248) done in 6.66 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 1.38 sec) water-cdft-1.inp 7.980507208 OK ( 0.60 sec) water-cdft-2.inp 7.980507208 OK ( 0.55 sec) water-cdft-3.inp 7.980507208 OK ( 0.55 sec) water-cdft-4.inp 7.980507208 OK ( 0.51 sec) water-cdft-5.inp 7.980507208 OK ( 0.60 sec) water-cdft-6.inp 7.980507208 OK ( 0.52 sec) water-cdft-9.inp 9.993315307 OK ( 2.81 sec) water-cdft-7.inp 7.895327943 OK ( 0.54 sec) water-cdft-8.inp 7.980463707 OK ( 0.55 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-1 (167 of 248) done in 8.61 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.41 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.56 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.49 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.50 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.53 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.57 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-11 (168 of 248) done in 6.26 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-8 G87.inp -1.45433971 OK ( 1.94 sec) G87_2.inp -1.45433971 OK ( 2.12 sec) G96.inp -1.369749662 OK ( 1.96 sec) G96_ei_scale.inp -1.457680673 OK ( 2.07 sec) water.inp -2.176717912e-05 OK ( 0.87 sec) water_vel.inp 0.0003269551419 OK ( 0.82 sec) water_2.inp 0.002109871169 OK ( 0.85 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-8 (169 of 248) done in 10.64 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 5.96 sec) bn.inp -50.59995923 OK ( 5.56 sec) BNH2-sheet.inp -13.64184838 OK ( 5.15 sec) FH-chain.strong.inp -98.6388508 OK ( 1.62 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-strong (170 of 248) done in 18.29 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 0.75 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 0.70 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 0.88 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 0.91 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 0.49 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 0.50 sec) o2_ot_refine_3.inp -31.79349541 OK ( 0.66 sec) o2_ot_refine_4.inp -31.75046269 OK ( 0.65 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.40 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 0.42 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.40 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 0.39 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-ot-refine-3 (171 of 248) done in 7.16 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 1.21 sec) H2S-e2.inp -11.30826685 OK ( 1.42 sec) H2S-e3.inp -11.30821434 OK ( 1.90 sec) H2S-e4.inp -11.3081816 OK ( 4.76 sec) H2O-e1.inp -17.16408671 OK ( 1.01 sec) H2O-e2.inp -17.16377544 OK ( 0.81 sec) H2O-e3.inp -17.16475812 OK ( 0.69 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw-ext (172 of 248) done in 11.80 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 3.76 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 3.85 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 3.38 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 5.58 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.40 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-image (173 of 248) done in 17.97 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 4.62 sec) Si_bulk8-2.inp -31.29782164 OK ( 4.18 sec) Si_bulk8-3.inp -31.29782164 OK ( 4.34 sec) Si_bulk8-4.inp -31.29782164 OK ( 4.37 sec) Si_bulk8-5.inp -31.29782164 OK ( 4.34 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-dft-filtermat (174 of 248) done in 21.85 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FARMING/regtest-1 farming-1.inp - OK ( 0.69 sec) farming-2.inp - OK ( 0.65 sec) farming-3.inp - OK ( 0.75 sec) farming-4.inp - OK ( 0.68 sec) farming-5.inp - OK ( 0.85 sec) farming-6.inp - OK ( 0.68 sec) farming-7.inp - OK ( 0.72 sec) farming-8.inp - OK ( 0.74 sec) farming-9.inp - OK ( 0.45 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FARMING/regtest-1 (175 of 248) done in 6.20 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/LIBTEST/libvori test_01.inp - OK ( 6.62 sec) test_02.inp - OK ( 10.66 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/LIBTEST/libvori (176 of 248) done in 17.27 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 1.73 sec) H2O-chi-gpw-2.inp 212.696 OK ( 1.66 sec) O2-uks-chi-gpw-1.inp 102.401 OK ( 3.26 sec) O2-uks-chi-gpw-2.inp 102.401 OK ( 3.19 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-chi-1 (177 of 248) done in 9.83 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213708 OK ( 2.55 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 2.56 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 2.67 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 2.45 sec) c8_kerker.inp -44.11857063 OK ( 0.78 sec) c8_pmix.inp -43.56688834 OK ( 0.77 sec) c8_pmix_gapw.inp -41.11266625 OK ( 0.97 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gpw-6-3 (178 of 248) done in 12.73 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-loc_powf run.inp 94.87436555 OK ( 25.33 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-loc_powf (179 of 248) done in 25.33 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 1.13 sec) langevin_regions-2.inp -34.29678092 OK ( 1.10 sec) langevin_regions-3.inp -34.28350497 OK ( 1.06 sec) langevin_regions-4.inp -34.2872733 OK ( 1.12 sec) langevin_regions-5.inp -34.36743843 OK ( 1.45 sec) langevin_regions-6.inp -34.36335813 OK ( 1.42 sec) langevin_regions-7.inp -34.3740412 OK ( 1.42 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-md-lgvregion (180 of 248) done in 8.71 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 3.10 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 2.64 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 2.82 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 2.86 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-water (181 of 248) done in 11.42 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 2.50 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 2.41 sec) 2gly_IT-NEB-CV-res.inp -1.798249354 OK ( 1.26 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 4.43 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8450658 OK ( 4.16 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NEB/regtest-4 (182 of 248) done in 14.76 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 1.65 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.46 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.55 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.08 sec) acn-qmmm-re.inp -14.78831975 OK ( 0.90 sec) acn-conn-1.inp -291.8827795 OK ( 1.64 sec) wat_nacl.inp -16.69150388 OK ( 1.65 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-4 (183 of 248) done in 9.92 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 6.47 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 7.95 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sccs-1 (184 of 248) done in 14.42 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 3.90 sec) NO2-EPR-2.inp -0.00132302 OK ( 1.80 sec) NO2-EPR-3.inp -0.001235 OK ( 2.26 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-epr-2 (185 of 248) done in 7.95 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 1.23 sec) HeH-cdft-secant.inp -2.433801614 OK ( 1.60 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 2.48 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 2.36 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707889 OK ( 1.78 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-4-1 (186 of 248) done in 9.45 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 5.59 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 7.28 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sccs-3 (187 of 248) done in 12.88 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 2.57 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 2.52 sec) H2O-vg.inp -17.17816523 OK ( 2.43 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 2.55 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-4 (188 of 248) done in 10.07 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 5.90 sec) water_xTB_2.inp 0.186821 OK ( 6.24 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/xTB/regtest-stda (189 of 248) done in 12.14 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 1.37 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 1.66 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 2.86 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 1.41 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 1.58 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-all-electron (190 of 248) done in 8.89 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 1.11 sec) He+-noconstraint.inp -2.050079345 OK ( 0.47 sec) H-noconstraint.inp -0.4573446578 OK ( 0.48 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.45 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.53 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.54 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.56 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-hirshfeld (191 of 248) done in 4.15 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 7.15 sec) Si-nlmos.inp 118.5296582 OK ( 5.40 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nlmo (192 of 248) done in 12.55 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 0.87 sec) NO2-ROKS.inp -203.7783357 OK ( 1.42 sec) C-levelshift.inp -37.44694658 OK ( 1.00 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 2.67 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 0.99 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-gapw-2 (193 of 248) done in 6.95 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 1.20 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 0.72 sec) H2-rtp.inp -0.9022396835 OK ( 0.91 sec) H2-emd.inp -0.9022400194 OK ( 0.87 sec) H2plus-emd-1.inp -0.650541654 OK ( 0.80 sec) H2plus-emd.inp -0.6404551279 OK ( 1.26 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-rtp-1 (194 of 248) done in 5.77 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 5.55 sec) CH_tpss_mp2.inp -7.008734958 OK ( 8.47 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-grad-meta (195 of 248) done in 14.02 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 0.78 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 0.76 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 0.79 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 0.69 sec) h2o_pbe_t1.inp -16.96729858 OK ( 0.88 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 0.73 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-mom-1 (196 of 248) done in 5.34 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 1.93 sec) test_gal21.inp -2.729695005 OK ( 3.73 sec) test_npt_ia.inp 3.35 OK ( 0.86 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-16 (197 of 248) done in 6.53 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 3.49 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 8.96 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-corr_dipm (198 of 248) done in 12.45 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 1.05 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 0.94 sec) 2gly_DIIS-SD-NEB.inp -0.9269735246 OK ( 0.81 sec) 2gly_DIIS-SD-2.inp -1.064907758 OK ( 0.89 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 0.89 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 0.96 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NEB/regtest-2 (199 of 248) done in 5.55 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.76 sec) ch4-gapw-issc-2.inp 1.124123675 OK ( 0.72 sec) no-gapw-issc-1.inp 241.1487818 OK ( 0.78 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.53 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 0.74 sec) he-polar-1.inp 13.6258 OK ( 0.48 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-spin-spin-1 (200 of 248) done in 4.02 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 4.72 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 4.55 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 4.56 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FE/regtest-1 (201 of 248) done in 13.84 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 5.06 sec) CH_br89_mp2.inp -6.993666777 OK ( 9.58 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-grad-laplace (202 of 248) done in 14.65 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 4.37 sec) CH_pbe_mp2.inp -7.494305861 OK ( 7.38 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-grad (203 of 248) done in 11.75 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 1.24 sec) H2-ref.inp -1.118368934 OK ( 0.98 sec) opt-1.inp -455.31086 OK ( 2.06 sec) opt-2.inp -539.0414 OK ( 2.49 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-optbas (204 of 248) done in 6.77 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 0.75 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.62 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.62 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.55 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.61 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-pao-3 (205 of 248) done in 3.75 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 1.17 sec) HeH-cdft-state-1.inp 0.04840644455 OK ( 1.47 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 1.64 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 0.74 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-3-1 (206 of 248) done in 5.02 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 10.94 sec) acid_water_meta.inp -79.84585656 OK ( 2.22 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-meta (207 of 248) done in 13.16 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 2.64 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 1.64 sec) no-gapw-nics.inp 16507 OK ( 1.22 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-3 (208 of 248) done in 5.50 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 6.78 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-almo-eda (209 of 248) done in 6.78 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 5.52 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sccs-2 (210 of 248) done in 5.52 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.50 sec) H-0.inp -0.3192583848 OK ( 0.36 sec) H2-0.inp -0.9932808812 OK ( 0.41 sec) H2.inp -0.03730516777 OK ( 0.36 sec) H2O-MNDO.inp -12.91304835 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SE/regtest-3-1 (211 of 248) done in 2.22 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 14.27 sec) bn1.inp 27 OK ( 0.91 sec) ch1.inp -12.18193778 OK ( 0.79 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-kp-3 (212 of 248) done in 15.97 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 0.63 sec) CH3OH_periodic.inp 2.456029 OK ( 0.60 sec) graphite.inp -1.073313 OK ( 1.05 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.60 sec) graphite_REPEAT.inp 0.006058 OK ( 1.08 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-properties/resp (213 of 248) done in 3.94 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 2.35 sec) h2o_f02.inp -17.14073254 OK ( 4.02 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 2.41 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-tddfpt-prop (214 of 248) done in 8.79 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NEB/regtest-1 2gly_B-NEB.inp -0.2572256877 OK ( 1.00 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 1.02 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 1.01 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.87 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NEB/regtest-1 (215 of 248) done in 3.90 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.39 sec) ch2o_t02.inp 0.7122767748 OK ( 0.38 sec) ch2o_t03.inp 0.7555342178 OK ( 0.55 sec) ch2o_t04.inp 0.7187561347 OK ( 0.47 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-debug (216 of 248) done in 1.79 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/optimize_input/regtest-1 argon-ref.inp - OK ( 0.32 sec) driver.inp 107.2347064 OK ( 0.49 sec) driver-restart.inp 107.6965059 OK ( 0.67 sec) driver-stride.inp 107.2343389 OK ( 0.40 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/optimize_input/regtest-1 (217 of 248) done in 1.89 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-negf-fft li_chain_kp.inp - OK ( 5.39 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-negf-fft (218 of 248) done in 5.39 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 3.64 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 3.06 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FE/regtest-3 (219 of 248) done in 6.70 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.42 sec) tb_d3.inp -5.762887726 OK ( 0.45 sec) tb_d3bj.inp -5.76508212 OK ( 0.50 sec) tb_d2.inp -5.851630529 OK ( 0.47 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/DFTB/regtest-vdw (220 of 248) done in 1.84 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.43 sec) LJ10_minhop_2.inp -0.028421848 OK ( 0.42 sec) LJ10_mincrawl_1.inp -0.028422031 OK ( 0.99 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/SWARM/regtest-glbopt-1 (221 of 248) done in 1.85 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 3.54 sec) he2_bug_disp.inp 144.732 OK ( 1.00 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-nmr-2 (222 of 248) done in 4.54 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 254868.7134 OK ( 2.34 sec) CH3_tpss_mp2_an.inp -25483.05506 OK ( 3.61 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-stress-meta (223 of 248) done in 5.95 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.575222 OK ( 1.40 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 2.69 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-double-hybrid-stress (224 of 248) done in 4.09 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 1.15 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.16 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cdft-hirshfeld-3 (225 of 248) done in 2.31 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-field efield.inp - OK ( 0.40 sec) dfield.inp - OK ( 0.34 sec) efield_md.inp 0.003747604587 OK ( 0.79 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-field (226 of 248) done in 1.53 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-linearscaling test-shrt.inp - OK ( 0.76 sec) w3-filter.inp -51.14051793 OK ( 0.75 sec) w3-filter-2.inp -78.3055508 OK ( 0.40 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-linearscaling (227 of 248) done in 1.91 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-negf li_chain.inp - OK ( 3.18 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-negf (228 of 248) done in 3.18 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 6.92 sec) input_shell.inp -179.0211518 OK ( 6.40 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-shell-pol (229 of 248) done in 13.32 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-spgr copper.inp 225 OK ( 0.97 sec) quartz.inp 154 OK ( 1.22 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-spgr (230 of 248) done in 2.19 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-iao ch2o.inp - OK ( 1.09 sec) gapw.inp - OK ( 1.27 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-iao (231 of 248) done in 2.37 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-spgr zro.inp 14 OK ( 0.34 sec) zro_print_atoms.inp - OK ( 0.37 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/Fist/regtest-spgr (232 of 248) done in 0.71 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.36 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.46 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/ATOM/regtest-libxc (233 of 248) done in 0.82 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FARMING/regtest-2 farming-1.inp - OK ( 0.75 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FARMING/regtest-2 (234 of 248) done in 0.75 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.63 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.76 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/NEB/regtest-3 (235 of 248) done in 1.39 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.42 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-wfn-restart (236 of 248) done in 0.42 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/TAMC/regtest dimer.inp -31.33601077 OK ( 2.64 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/TAMC/regtest (237 of 248) done in 2.64 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 1.04 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-fftw (238 of 248) done in 1.04 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 1.39 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QMMM/QS/regtest-lrigpw (239 of 248) done in 1.39 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-eht-guess h2o_1.inp -16.83566846 OK ( 0.47 sec) h2o_2.inp -16.41572765 OK ( 0.53 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-eht-guess (240 of 248) done in 1.00 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 2.15 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-sto (241 of 248) done in 2.15 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 3.33 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/FE/regtest-2 (242 of 248) done in 3.33 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS C.inp -5.338630598 OK ( 3.67 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS (243 of 248) done in 3.67 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-trexio-2 Ne_ecp_rks_cartesian.inp - OK ( 1.24 sec) Ne_ecp_rks_filename.inp - OK ( 1.03 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-trexio-2 (244 of 248) done in 2.27 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cneo H-cneo.inp -0.4620182343 OK ( 0.81 sec) H2O-cneo-all.inp -75.79965996 OK ( 0.78 sec) H2O-cneo-gth.inp -17.07942645 OK ( 0.55 sec) Mu2S-cneo.inp -11.07849418 OK ( 0.62 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-cneo (245 of 248) done in 2.76 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 5.95 sec) test_wisdom_import.inp -1.088792074 OK ( 0.27 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-fftw-wisdom (246 of 248) done in 6.22 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 1.12 sec) ft1.inp - OK ( 3.03 sec) fl1.inp - OK ( 2.46 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-harris (247 of 248) done in 6.61 sec >>> /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-trexio diamond_kp_rks.inp - OK ( 3.72 sec) h2o_pbc_uks_cart.inp - OK ( 1.05 sec) <<< /opt/cp2k/regtesting/local/ssmp/TEST-2025-09-17_11-50-18/QS/regtest-trexio (248 of 248) done in 4.77 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=45.30, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=12.58, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=9.18, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=6.11, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=3.92, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=2.09, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3479 Total number of tests 3479 Summary: correct: 3479 / 3479; 8min Status: OK *************************** Testing ended ****************************** ---> Removed intermediate container d1c36882c0ba ---> 0ea7137755ff Step 43/44 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in b1be2740e8be ---> Removed intermediate container b1be2740e8be ---> 4782fab63f68 Step 44/44 : ENTRYPOINT [] ---> Running in 89f3cd47345c ---> Removed intermediate container 89f3cd47345c ---> 0253beefa237 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 0253beefa237 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-intel-ifx-ssmp:master Pushing new image... done. #################### Running Image cp2k-intel-ifx-ssmp #################### EndDate: 2025-09-17 12:01:29+00:00