StartDate: 2025-07-09 07:11:54+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: d657d38fd243fb5abd309c576c424ff5d12b25b5 CommitTime: 2025-07-08 22:42:49 +0200 CommitAuthor: Matthias Krack CommitSubject: Use wget instead of curl #################### Building Image cp2k-gcc9 #################### Dockerfile: /tools/docker/Dockerfile.test_gcc9 Build-Path: / Build-Args: GIT_COMMIT_SHA=d657d38fd243fb5abd309c576c424ff5d12b25b5 SPACK_CACHE=gs://cp2k-spack-cache Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 405.6MB Step 1/17 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu b08e2ff4391e: Pulling fs layer b08e2ff4391e: Verifying Checksum b08e2ff4391e: Download complete b08e2ff4391e: Pull complete Digest: sha256:440dcf6a5640b2ae5c77724e68787a906afb8ddee98bf86db94eea8528c2c076 Status: Downloaded newer image for ubuntu:24.04 ---> f9248aac10f2 Step 2/17 : RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && apt-get update -qq && apt-get install -qq --no-install-recommends cmake less nano make ninja-build wget python3 ca-certificates gcc-9 g++-9 gfortran-9 libfftw3-dev libopenblas-dev libint2-dev libxc-dev libhdf5-dev libxsmm-dev libspglib-f08-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> 239013c7823c Step 3/17 : RUN ln -sf /usr/bin/gcc-9 /usr/local/bin/gcc && ln -sf /usr/bin/g++-9 /usr/local/bin/g++ && ln -sf /usr/bin/gfortran-9 /usr/local/bin/gfortran ---> Using cache ---> 523ad6dbbbf1 Step 4/17 : COPY ./tools/docker/scripts/install_dbcsr.sh ./ ---> Using cache ---> a5449ab92145 Step 5/17 : RUN ./install_dbcsr.sh ubuntu ssmp ---> Using cache ---> 05b4d8deef6b Step 6/17 : WORKDIR /opt/cp2k ---> Using cache ---> 374bdd068c2b Step 7/17 : COPY ./src ./src ---> 572a71569ade Step 8/17 : COPY ./data ./data ---> b2a6778359ae Step 9/17 : COPY ./tests ./tests ---> 3cb2576dd56e Step 10/17 : COPY ./tools/build_utils ./tools/build_utils ---> c622b9ee73fb Step 11/17 : COPY ./cmake ./cmake ---> 7ba4f4a81494 Step 12/17 : COPY ./CMakeLists.txt . ---> ea10686cf4cf Step 13/17 : ARG TESTOPTS="" ---> Running in d2925d182176 Removing intermediate container d2925d182176 ---> f3ecf4191990 Step 14/17 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_regtest_cmake.sh ./ ---> 6c393d55ee1f Step 15/17 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest_cmake.sh ubuntu ssmp |& tee report.log && rm -rf regtesting" ---> Running in f3c20b0407f8 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 9.5.0 -- The C compiler identification is GNU 9.5.0 -- The CXX compiler identification is GNU 9.5.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/local/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/local/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/local/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3 (found version "3.12.3") found components: Interpreter -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.26 -- Found OpenBLAS: /usr/include/x86_64-linux-gnu -- Found Blas: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Found Lapack: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /usr/include -- Using LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found HDF5: /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libcrypto.so;/usr/lib/x86_64-linux-gnu/libcurl.so;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_fortran.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libcrypto.so;/usr/lib/x86_64-linux-gnu/libcurl.so;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so (found version "1.10.10") found components: C Fortran -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /usr/include -- Checking for module 'libint2' -- Found libint2, version 2.7.2 -- Found Libint2: /usr/include;/usr/include/libint2;/usr/include/eigen3 -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /usr/include/x86_64-linux-gnu - libraries: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so - LAPACK - include directories: /usr/include/x86_64-linux-gnu - libraries: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so - HDF5 - version: 1.10.10 - include directories: /usr/include/hdf5/serial - libraries: /usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libcrypto.so;/usr/lib/x86_64-linux-gnu/libcurl.so;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5_fortran.so;/usr/lib/x86_64-linux-gnu/hdf5/serial/libhdf5.so;/usr/lib/x86_64-linux-gnu/libcrypto.so;/usr/lib/x86_64-linux-gnu/libcurl.so;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/libsz.so;/usr/lib/x86_64-linux-gnu/libz.so;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so - FFTW3 - include directories: /usr/include - libraries: /usr/lib/x86_64-linux-gnu/libfftw3.so - LIBXSMM - include directories: /usr/include - libraries: /usr/lib/libxsmmext.a;/usr/lib/libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/usr/lib/libxsmmf.a;/usr/lib/libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - Libint2 - include directories: /usr/include;/usr/include/libint2;/usr/include/eigen3 - libraries: /usr/lib/x86_64-linux-gnu/libint2.so - GRPP -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - DFTD4 - DeePMD - PEXSI - ACE (libpace) - TBLITE - SIRIUS - Spglib - LibSMEAGOL - COSMA - SpLA - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED - LibXC - Libvori - LibTorch - TREXIO - GreenX To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py /opt/cp2k/build/bin ssmp -- Configuring done (3.8s) -- Generating done (0.2s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ========== Running Regtests ========== + ./tests/do_regtest.py ./build/bin/ ssmp *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 1 OpenMP threads: 2 GPU devices: 0 Workers: 16 Timeout [s]: 400 Work base dir: /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35 MPI exec: mpiexec -n {N} --bind-to none Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False Binary dir: /opt/cp2k/build/bin VERSION: ssmp Flags: omp,libint,fftw3,libgrpp,xsmm,max_contr=4,hdf5 ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping UNIT/gx_ac_unittest because its requirements are not satisfied. Skipping QS/regtest-spgr-id because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn1-periodic because its requirements are not satisfied. Skipping xTB/regtest-tblite-ipea1 because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn2 because its requirements are not satisfied. Skipping xTB/regtest-tblite-gfn1 because its requirements are not satisfied. Skipping Fist/regtest-ace 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 xTB/regtest-gfn0 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-d because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m1 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m2 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m3 because its requirements are not satisfied. Skipping xTB/regtest-gfn0-m4 because its requirements are not satisfied. Skipping QS/regtest-ec because its requirements are not satisfied. Skipping QS/regtest-gpw-1 because its requirements are not satisfied. Skipping SIRIUS/regtest-1 because its requirements are not satisfied. Skipping QS/regtest-xastdp because its requirements are not satisfied. Skipping QS/regtest-dcdft-force 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-kg 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-gapw because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-2 because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-3 because its requirements are not satisfied. Skipping QS/regtest-hfx-wfn-fitting 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-debug-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-ri-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-ri-laplace-mp2-cubic-2 because its requirements are not satisfied. Skipping Fist/regtest-nequip 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 QMMM/QS/regtest-cdft because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-cdft-3 because its requirements are not satisfied. Skipping QS/regtest-admm-libxc because its requirements are not satisfied. Skipping QS/regtest-as-dft because its requirements are not satisfied. Skipping QS/regtest-ec-meta because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-4 because its requirements are not satisfied. Skipping QS/regtest-as-3 because its requirements are not satisfied. Skipping QS/regtest-smeagol-2 because its requirements are not satisfied. Skipping QS/regtest-gpw-9 because its requirements are not satisfied. Skipping LIBTEST/libbqb because its requirements are not satisfied. Skipping TMC/regtest because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri because its requirements are not satisfied. Skipping LIBTEST/libvori because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-numer-meta because its requirements are not satisfied. Skipping QS/regtest-rs-dhft because its requirements are not satisfied. Skipping QS/regtest-cdft-hirshfeld-2 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-laplace because its requirements are not satisfied. Skipping TMC/regtest_ana_post_proc because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-numer-laplace 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-meta because its requirements are not satisfied. Skipping QS/regtest-spgr because its requirements are not satisfied. Skipping QS/regtest-elpa-2 because its requirements are not satisfied. Skipping ATOM/regtest-libxc because its requirements are not satisfied. Skipping Fist/regtest-spgr 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-eht-guess because its requirements are not satisfied. Skipping QS/regtest-trexio because its requirements are not satisfied. Skipping QS/regtest-trexio-2 because its requirements are not satisfied. Skipping QS/regtest-rtbse-gxac because its requirements are not satisfied. Launched 311 test directories and 16 worker... >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.01 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/memory_utilities_unittest (1 of 311) done in 0.01 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.04 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/parallel_rng_types_unittest (2 of 311) done in 0.04 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.24 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/libcp2k_unittest (3 of 311) done in 0.24 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.26 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/dbt_tas_unittest (4 of 311) done in 0.26 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/grid_unittest grid_unittest - OK ( 0.30 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/grid_unittest (5 of 311) done in 0.30 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/dbt_unittest dbt_unittest - OK ( 1.12 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/UNIT/dbt_unittest (6 of 311) done in 1.12 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/HP-DFT hp-dft_0eV.inp:M011 -236.4394597 OK ( 0.81 sec) hp-dft_0eV.inp:M126 - OK ( 0.81 sec) hp-dft_1eV.inp:M011 -238.2313496 OK ( 1.53 sec) hp-dft_1eV.inp:M126 - OK ( 1.53 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/HP-DFT (7 of 311) done in 4.68 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hf-3c h2o.inp -75.25508027 OK ( 0.56 sec) o2.inp -147.6247602 OK ( 1.97 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hf-3c (8 of 311) done in 2.53 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.18 sec) Ag.inp -5315.691187 OK ( 0.34 sec) Al.inp -242.8152325 OK ( 0.25 sec) Am.inp -30427.7928 OK ( 0.36 sec) Ar.inp -526.6944468 OK ( 0.27 sec) As.inp -2260.822277 OK ( 0.32 sec) At.inp -21838.16713 OK ( 0.18 sec) Au.inp -19017.20379 OK ( 0.19 sec) Ba.inp -8135.267023 OK ( 0.20 sec) Be.inp -12.02866675 OK ( 0.18 sec) Bi.inp -21538.49206 OK ( 0.52 sec) B.inp -24.64299612 OK ( 0.28 sec) Bk.inp -29092.10294 OK ( 0.26 sec) Br.inp -2573.230345 OK ( 0.16 sec) Ca.inp -36.62434872 OK ( 0.17 sec) Cd.inp -4755.162251 OK ( 0.16 sec) Ce.inp -7580.953296 OK ( 0.20 sec) Cf.inp -32945.089 OK ( 0.17 sec) C.inp -37.80045348 OK ( 0.25 sec) Cl.inp -12.014422 OK ( 0.15 sec) Cm.inp -32145.5875 OK ( 0.27 sec) Co.inp -1380.064009 OK ( 0.26 sec) Cr.inp -1048.280115 OK ( 0.28 sec) Cs.inp -7783.852859 OK ( 0.30 sec) Cu.inp -1660.94758 OK ( 0.33 sec) Dy.inp -12424.35925 OK ( 0.29 sec) Er.inp -13365.37635 OK ( 0.34 sec) Es.inp -28975.41815 OK ( 0.14 sec) Eu.inp -11038.90094 OK ( 0.26 sec) Fe.inp -1269.185907 OK ( 0.14 sec) F.inp -24.15593024 OK ( 0.17 sec) Fm.inp -31274.34582 OK ( 0.33 sec) Fr.inp -24256.5335 OK ( 0.26 sec) Ga.inp -141.3051365 OK ( 0.19 sec) Gd.inp -10382.68767 OK ( 0.23 sec) Ge.inp -2076.605271 OK ( 0.43 sec) He.inp -2.855160426 OK ( 0.13 sec) Hf.inp -14315.15786 OK ( 0.22 sec) Hg.inp -18489.96942 OK ( 0.55 sec) H.inp -0.4576486485 OK ( 0.14 sec) Ho.inp -12061.46364 OK ( 0.41 sec) I.inp -6277.337938 OK ( 0.14 sec) In.inp -5742.002592 OK ( 0.47 sec) Ir.inp -16809.39285 OK ( 0.31 sec) K.inp -599.8947678 OK ( 0.23 sec) Kr.inp -1202.23854 OK ( 0.22 sec) La.inp -8907.178393 OK ( 0.19 sec) Li.inp -7.448964316 OK ( 0.19 sec) Lr.inp -33560.76145 OK ( 0.29 sec) Lu.inp -13847.75484 OK ( 0.22 sec) Md.inp -32034.92039 OK ( 0.21 sec) Mg.inp -199.838236 OK ( 0.14 sec) Mn.inp -1148.426746 OK ( 0.22 sec) Mo.inp -7.280764062 OK ( 0.17 sec) Na.inp -162.1643619 OK ( 0.39 sec) Nb.inp -3788.706945 OK ( 0.19 sec) Nd.inp -9285.360557 OK ( 0.36 sec) Ne.inp -128.7412924 OK ( 0.31 sec) Ni.inp -1507.584369 OK ( 0.41 sec) N.inp -54.32439274 OK ( 0.17 sec) No.inp -32781.06299 OK ( 0.20 sec) Np.inp -26324.22702 OK ( 0.21 sec) O.inp -74.91645222 OK ( 0.20 sec) Os.inp -16293.59374 OK ( 0.26 sec) Pa.inp -25009.63765 OK ( 0.23 sec) Pb.inp -19523.62004 OK ( 0.34 sec) Pd.inp -4937.941494 OK ( 0.38 sec) P.inp -341.0254221 OK ( 0.50 sec) Pm.inp -9651.249736 OK ( 0.23 sec) Po.inp -20670.5023 OK ( 0.28 sec) Pr.inp -8895.9693 OK ( 0.22 sec) Pt.inp -16995.85582 OK ( 0.17 sec) Pu.inp -27028.45989 OK ( 0.34 sec) Ra.inp -14723.1044 OK ( 0.20 sec) Rb.inp -2936.319637 OK ( 0.26 sec) Re.inp -15779.78313 OK ( 0.16 sec) Rh.inp -4682.99153 OK ( 0.20 sec) Rn.inp -21819.77638 OK ( 0.36 sec) Ru.inp -4438.88236 OK ( 0.32 sec) Sb.inp -6310.230408 OK ( 0.26 sec) Sc.inp -758.6652874 OK ( 0.23 sec) Se.inp -2401.12096 OK ( 0.30 sec) Si.inp -289.360567 OK ( 0.29 sec) S.inp -398.0932977 OK ( 0.24 sec) Sm.inp -10038.12256 OK ( 0.36 sec) Sn.inp -6019.814832 OK ( 0.34 sec) Sr.inp -3129.388219 OK ( 0.30 sec) Ta.inp -14795.4749 OK ( 0.31 sec) Tb.inp -11229.64912 OK ( 0.20 sec) Tc.inp -4206.714144 OK ( 0.22 sec) Te.inp -6614.277191 OK ( 0.33 sec) Th.inp -24362.66531 OK ( 0.30 sec) Ti.inp -849.0698698 OK ( 0.28 sec) Tl.inp -18964.98039 OK ( 0.28 sec) Tm.inp -12943.67323 OK ( 0.34 sec) U.inp -25598.13038 OK ( 0.35 sec) V.inp -941.6606751 OK ( 0.17 sec) W.inp -15283.01803 OK ( 0.31 sec) Xe.inp -5307.534782 OK ( 0.18 sec) Yb.inp -13395.79405 OK ( 0.18 sec) Y.inp -3333.557346 OK ( 0.18 sec) Zn.inp -1699.535304 OK ( 0.14 sec) Zr.inp -3536.662608 OK ( 0.26 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/ATOM/regtest-1 (9 of 311) done in 26.73 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-as-1 h2_gapw_2-2.inp:E_total -1.127034819 OK ( 1.91 sec) h2_gapw_2-2.inp:M092 4.08763868 OK ( 1.91 sec) h2_gapw_2-3.inp:E_total -1.127034819 OK ( 2.49 sec) h2_gapw_2-3.inp:M092 6.34131299 OK ( 2.49 sec) h2_gapw_2-4.inp:E_total -1.127034819 OK ( 2.48 sec) h2_gapw_2-4.inp:M092 10.57998079 OK ( 2.48 sec) h2_gapw_pp_2-2.inp:E_total -1.126093432 OK ( 1.92 sec) h2_gapw_pp_2-2.inp:M092 4.08440577 OK ( 1.92 sec) h2_gapw_pp_2-3.inp:E_total -1.126093432 OK ( 2.23 sec) h2_gapw_pp_2-3.inp:M092 6.33491633 OK ( 2.23 sec) h2_gapw_pp_2-4.inp:E_total -1.126093432 OK ( 2.50 sec) h2_gapw_pp_2-4.inp:M092 10.58498318 OK ( 2.50 sec) h2_gpw_pp_2-2.inp:E_total -1.12622646 OK ( 1.85 sec) h2_gpw_pp_2-2.inp:M092 4.08481739 OK ( 1.85 sec) h2_gpw_pp_2-3.inp:E_total -1.12622646 OK ( 1.83 sec) h2_gpw_pp_2-3.inp:M092 6.33543946 OK ( 1.83 sec) h2_gpw_pp_2-4.inp:E_total -1.12622646 OK ( 2.26 sec) h2_gpw_pp_2-4.inp:M092 10.58533205 OK ( 2.26 sec) h2o_gapw_2-2.inp:E_total -76.01197041 OK ( 2.52 sec) h2o_gapw_2-2.inp:M092 77.48403318 OK ( 2.52 sec) ch2_gapw_2-3.inp:E_total -38.91914381 OK ( 4.23 sec) ch2_gapw_2-3.inp:M092 50.38752329 OK ( 4.23 sec) ch2_gapw_pp_2-3.inp:E_total -6.516462275 OK ( 4.03 sec) ch2_gapw_pp_2-3.inp:M092 17.95445524 OK ( 4.03 sec) ch2_gpw_pp_2-3.inp:E_total -6.516829326 OK ( 4.26 sec) ch2_gpw_pp_2-3.inp:M092 17.95513292 OK ( 4.26 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-as-1 (10 of 311) done in 68.99 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.46 sec) H+.TI.inp 0.01842623371 OK ( 0.45 sec) He2H-.inp -0.6421958451 OK ( 0.39 sec) H+-bloechl.inp 0.01842328533 OK ( 0.38 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.57 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.38 sec) H2O-bloechl.inp -17.15579834 OK ( 1.30 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.58 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.68 sec) CN.inp 0.751382 OK ( 0.37 sec) rsgrid-dist-1.inp -1.71460241 OK ( 1.20 sec) 2H2O_bsse.inp -0.000221 OK ( 0.77 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.75 sec) 3H2O_bsse.inp -1.271011 OK ( 1.55 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 1.50 sec) OH-H2O-bsse.inp -0.112213 OK ( 2.83 sec) H2O-langevin-1.inp -17.14549194 OK ( 0.64 sec) H2O-langevin-2.inp -17.14566019 OK ( 0.46 sec) H2O-ref-1.inp -17.14023455 OK ( 0.58 sec) H2O-ref-2.inp -17.14023456 OK ( 0.48 sec) H2O-ata.inp -17.14619645 OK ( 0.45 sec) CN-lowdin.inp 1 OK ( 0.35 sec) H-ROKS.inp -0.4743734409 OK ( 0.46 sec) N-ROKS.inp -9.728618982 OK ( 0.53 sec) O2-ROKS.inp -31.8628925 OK ( 1.06 sec) H+solv1.inp -0.1046040392 OK ( 1.32 sec) H2O-solv.inp -14.76967242 OK ( 1.14 sec) H2O-solv2.inp -14.76967242 OK ( 1.18 sec) H2O-xc_none.inp -13.34544294 OK ( 0.94 sec) dynamics.inp -15.53408184 OK ( 0.33 sec) CH3OH.inp - OK ( 0.40 sec) rsgrid-dist-2.inp -17.15330029 OK ( 0.77 sec) rsgrid-dist-3.inp -16.47649111 OK ( 1.09 sec) dynamics-2.inp -17.19699428 OK ( 1.00 sec) ghost_overlap.inp -17.10554013 OK ( 0.99 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 0.91 sec) NO2-mulliken.inp 1 OK ( 1.01 sec) NO2-lowdin.inp 1 OK ( 0.96 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 0.45 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 2.45 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 6.34 sec) CeO2.inp -64.41562845 OK ( 1.18 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-3 (11 of 311) done in 43.64 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.34 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.34 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 0.66 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.60 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.29 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 0.57 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 0.53 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 1.84 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.51 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 2.20 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 0.80 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 2.44 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 1.56 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.64408419 OK ( 0.88 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.44 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 0.30 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 0.86 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 0.86 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.27 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 0.50 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 0.40 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 1.86 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.37 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 0.81 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.18739577 OK ( 0.64 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 1.23 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739587 OK ( 0.75 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739577 OK ( 0.58 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.41 sec) cell_sym_cubic.inp -129.1224791 OK ( 1.22 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 1.50 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 1.55 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 1.77 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 1.43 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 1.29 sec) cell_sym_none.inp -129.2863703 OK ( 1.29 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 1.28 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.11 sec) cell_sym_tetragonal_ab.inp -129.2369245 OK ( 1.19 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 1.15 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.04 sec) cell_sym_tetragonal.inp -129.2369245 OK ( 1.21 sec) cell_sym_triclinic.inp -129.2863703 OK ( 1.27 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 0.94 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.15 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.05 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-opt (12 of 311) done in 45.28 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.77 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.84 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.22 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.20 sec) water_massive.inp -6.436711301 OK ( 0.94 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.91 sec) acn-3.inp - OK ( 0.51 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.28 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.22 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.20 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.20 sec) ethene_colv3.inp 0.004442206606 OK ( 0.46 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.31 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.42 sec) test_pair.inp -0.138093944 OK ( 0.19 sec) test_ub1.inp 3.217393655 OK ( 0.15 sec) test_ub2.inp 2.58076086 OK ( 0.18 sec) mfi.inp 0.4338551681 OK ( 0.61 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.78 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.89 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.80 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.18 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.35 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.41 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 0.76 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.77 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 1.12 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 0.95 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.97 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 0.96 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.07 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.68 sec) interface.inp -0.5822429949 OK ( 0.17 sec) interface-2.inp - OK ( 0.16 sec) mfi_geo.inp 0.1229559807 OK ( 0.43 sec) mfi_geo2.inp 0.0119785072 OK ( 0.78 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.03 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.55 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.50 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.66 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.50 sec) argon_opt_cell.inp -0.1961397765 OK ( 3.41 sec) argon_opt_cell_ks.inp -0.1951755693 OK ( 2.63 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.71 sec) Si_tersoff.inp -4.927865245 OK ( 1.02 sec) nptf_ortho.inp -1.680093648 OK ( 0.40 sec) nptf_ortho_screen.inp -1.680870798 OK ( 0.45 sec) bonded-1.inp 0.00163326996 OK ( 0.21 sec) bonded-2.inp -0.3217066708 OK ( 0.22 sec) ch4legendre.inp 0.0003377303299 OK ( 0.15 sec) bonded-3.inp 0.00168535489 OK ( 0.22 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-12 (13 of 311) done in 32.70 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 0.58 sec) H2O-6.inp -17.14603642 OK ( 0.30 sec) H2-geo-1.inp -0.5853180852 OK ( 0.41 sec) H2-geo-2.inp -1.123652437 OK ( 1.09 sec) H2-geo-3.inp -1.123645498 OK ( 0.97 sec) H2-geo-4.inp -1.091085736 OK ( 2.49 sec) H2-geo-5.inp -1.151548651 OK ( 6.05 sec) Cu.inp -64.51883503 OK ( 0.64 sec) H2O-debug-1.inp -8.120845918 OK ( 1.08 sec) H2O-debug-2.inp -16.00183627 OK ( 0.59 sec) H2O-debug-3.inp -15.74262975 OK ( 0.48 sec) H2O-debug-4.inp -15.74262975 OK ( 0.51 sec) H2O-debug-5.inp -0.5351298661 OK ( 2.29 sec) H2O-debug-6.inp -0.5351259941 OK ( 4.56 sec) H2O-debug-7.inp -34.0112205 OK ( 3.73 sec) H2O-debug-8.inp -0.4829712308 OK ( 2.37 sec) C2H4-meta.inp -14.34745108 OK ( 0.73 sec) test-pdb.inp -115.7799696 OK ( 1.37 sec) H2O+SC.inp - OK ( 0.94 sec) spin_restraint.inp -4.638751144 OK ( 1.65 sec) H2O-meta_g.inp -17.16168354 OK ( 1.57 sec) H2O-meta_hydro.inp -77.65379786 OK ( 1.70 sec) H2O-7.inp -17.14737299 OK ( 0.87 sec) H2O_wavelet_free.inp -16.59417145 OK ( 0.70 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.86 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.70 sec) NO2-EFG-1.inp 0.289520635 OK ( 0.53 sec) H2O-8.inp -16.99998002 OK ( 0.66 sec) H2O-9.inp -17.16151289 OK ( 3.42 sec) H.inp -0.4034550831 OK ( 0.51 sec) basis_none_1.inp -17.10979009 OK ( 3.61 sec) basis_none_2.inp -17.1109803 OK ( 1.01 sec) cell-1.inp -21.04955836 OK ( 0.55 sec) cell-2.inp -21.04965587 OK ( 0.52 sec) He3_multi_ddapc.inp -7.583748826 OK ( 1.13 sec) N.inp -9.66927782 OK ( 0.42 sec) N_notfixedMM.inp -9.660800479 OK ( 0.46 sec) h2o-otdiag.inp -17.09951347 OK ( 1.10 sec) h2o-diag.inp -16.10105776 OK ( 0.43 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.54 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 1.36 sec) H2O-extpot.inp -17.14000272 OK ( 1.30 sec) H-extpot.inp 0.3675831492 OK ( 0.41 sec) H2O-analytic_vee.inp -17.16508983 OK ( 1.51 sec) H2O-read_cube.inp -17.16506959 OK ( 1.35 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 1.46 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 0.79 sec) H2O-gapw.inp -17.13880432 OK ( 0.93 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-4 (14 of 311) done in 63.20 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 4.47 sec) h2o_f02.inp -17.00582466 OK ( 4.25 sec) h2o_f03.inp -17.00548875 OK ( 4.92 sec) h2o_f04.inp -17.10679698 OK ( 4.76 sec) h2o_f05.inp -17.09136193 OK ( 4.70 sec) h2o_f06.inp -16.55487975 OK ( 4.39 sec) h2o_f07.inp -17.00806156 OK ( 5.19 sec) h2o_f08.inp -17.12526296 OK ( 4.75 sec) h2o_f09.inp -17.21975281 OK ( 5.56 sec) h2o_f10.inp -17.0295482 OK ( 4.47 sec) h2o_f10b.inp -17.08503046 OK ( 5.84 sec) h2o_tddfpt_newtonx.inp -17.22207884 OK ( 8.57 sec) h2o_statefollow.inp -17.23201552 OK ( 2.73 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-force (15 of 311) done in 64.58 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-6 h2o_check1.inp 0.9089276367 OK ( 2.27 sec) h2o_check2.inp 5.8e-07 OK ( 3.41 sec) h2o_dip40.inp - OK ( 2.68 sec) h2o_dip41.inp - OK ( 2.75 sec) h2o_dip42.inp - OK ( 2.94 sec) h2o_dip43.inp - OK ( 2.10 sec) ch2o_dip44.inp - OK ( 2.56 sec) ch2o_dip45.inp - OK ( 2.14 sec) ch2o_dip46.inp - OK ( 7.99 sec) ch2o_dip47.inp - OK ( 5.17 sec) h2o_xc_dip40.inp - OK ( 2.52 sec) h2o_xc_dip41.inp - OK ( 2.81 sec) h2o_xc_dip42.inp - OK ( 3.13 sec) h2o_xc_dip43.inp - OK ( 2.53 sec) ch2o_xc_dip44.inp - OK ( 2.42 sec) ch2o_xc_dip45.inp - OK ( 4.00 sec) ch2o_xc_dip46.inp - OK ( 8.32 sec) ch2o_xc_dip47.inp - OK ( 5.43 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-6 (16 of 311) done in 65.18 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499356 OK ( 7.78 sec) h2o_f12.inp -17.23314439 OK ( 4.98 sec) h2o_f13.inp -17.21133582 OK ( 9.40 sec) h2o_f14.inp -17.07269324 OK ( 10.53 sec) h2o_f15.inp -17.18915026 OK ( 3.46 sec) h2o_f16.inp -17.18920549 OK ( 4.30 sec) h2o_f17.inp -17.20475909 OK ( 5.46 sec) h2o_f18.inp -16.70951394 OK ( 5.61 sec) h2o_f19.inp -17.21016953 OK ( 8.22 sec) h2o_f20.inp -17.18911877 OK ( 4.72 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-force-2 (17 of 311) done in 64.45 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.13 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.22 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.39 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 2.09 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 1.92 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.26 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.49 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.37 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.25 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.36 sec) uo2_nvt.inp -14.81239534 OK ( 0.33 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.73 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.22 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.64 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.68 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.66 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.34 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.28 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.40 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.34 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.58 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.48 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.90 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.05 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.30 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.21 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.49 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.33 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.40 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.34 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.53 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.40 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.35 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.31 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.38 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.87 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.86 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 3.07 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 3.13 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.26 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 5.05 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 1.93 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 2.04 sec) UO2-4x4x4-core-forces.inp 4.719799e-12 OK ( 0.77 sec) UO2-4x4x4-core-shell-debug.inp 1.3563362e-05 OK ( 1.03 sec) UO2-4x4x4-shell-forces.inp 7.626548e-12 OK ( 0.78 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 0.79 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.22 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.32 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.23 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.21 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.23 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.25 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.32 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-7-1 (18 of 311) done in 70.47 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.26 sec) ch2o-2.inp -5.750873689 OK ( 0.18 sec) ch2o-3.inp -5.754630608 OK ( 0.31 sec) H+.inp 0.2349995295 OK ( 0.47 sec) ch2o-4.inp -5.750873916 OK ( 0.33 sec) ch2o-5.inp -5.754630732 OK ( 0.70 sec) ch2o.inp -5.750873918 OK ( 0.20 sec) ch2o-r.inp -5.750873918 OK ( 0.17 sec) ch2o-p.inp -5.750873918 OK ( 0.21 sec) co.inp -5.049808951 OK ( 0.17 sec) h2o-1.inp -130.5570116 OK ( 1.99 sec) h2o-2.inp -130.5467146 OK ( 1.64 sec) h2o-3.inp -130.5425 OK ( 3.39 sec) h2o-4.inp -130.557012 OK ( 1.96 sec) h2o.inp -130.4137813 OK ( 1.09 sec) h2o_hb_corr.inp -12.22019538 OK ( 0.96 sec) ch2o-ot1.inp -5.758177607 OK ( 0.21 sec) ch2o-ot2.inp -5.753139362 OK ( 0.27 sec) ch2o-ot3.inp -5.742387139 OK ( 0.24 sec) ch2o-ot4.inp -5.714822833 OK ( 0.22 sec) ch2o-ot6.inp -5.757344963 OK ( 0.23 sec) h2o-5.inp -130.5570116 OK ( 2.30 sec) test-lsd.inp -5.758787025 OK ( 0.49 sec) fa_atprop.inp -5.754630732 OK ( 0.30 sec) fa2_atprop.inp -5.750873918 OK ( 0.18 sec) h2o_atprop.inp -130.5560941 OK ( 5.47 sec) h2o_md.inp -130.4351152 OK ( 3.42 sec) h2o_emd.inp -4.065227542 OK ( 1.12 sec) h2o_rtp.inp -4.065528557 OK ( 0.56 sec) c2h2_emd_mix.inp -3.915844418 OK ( 1.31 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 1.00 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 0.98 sec) h2o_disp1.inp -130.4137813 OK ( 1.12 sec) h2o_disp2.inp -130.7583561 OK ( 0.90 sec) h2o_disp3.inp -130.7654298 OK ( 4.11 sec) h2o-6.inp -131.2533725 OK ( 8.87 sec) h2o-7.inp -131.2653676 OK ( 8.59 sec) h2o-atprop1.inp -130.7776363 OK ( 4.15 sec) h2o-atprop2.inp -131.6809955 OK ( 4.23 sec) h2o-atprop3.inp -131.3346589 OK ( 4.38 sec) c_kp1.inp -13.76936385 OK ( 1.00 sec) c_kp2.inp -13.76786046 OK ( 1.61 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-scc (19 of 311) done in 71.31 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-gfn1-d ch2o_t01.inp - OK ( 0.26 sec) ch2o_t02.inp - OK ( 0.30 sec) ch2o_t03.inp - OK ( 1.54 sec) ch2o_t04.inp - OK ( 1.92 sec) ch2o_t05.inp - OK ( 1.99 sec) ch2o_t06.inp - OK ( 1.35 sec) ch2o_t07.inp - OK ( 0.98 sec) ch2o_t08.inp - OK ( 0.92 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-gfn1-d (20 of 311) done in 9.25 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 1.03 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 1.10 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 1.14 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 1.10 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 1.22 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 1.99 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 2.05 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 1.73 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 1.82 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 2.03 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 2.10 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 2.15 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 2.15 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 1.66 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 2.05 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 7.29 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 4.85 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 2.21 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 2.24 sec) si8-smearing-rtp-dens.inp -31.02203456 OK ( 12.54 sec) si8-smearing-rtp-dens-pulse-1.inp -30.97735046 OK ( 12.29 sec) H2O-dens-restart.inp -17.17842705 OK ( 0.59 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 0.90 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 0.81 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 1.02 sec) si8-smearing-rtp-dens-restart.inp -31.00986183 OK ( 5.56 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-5 (21 of 311) done in 75.61 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-7 ch2o_gapw_t1.inp 48.32217358 OK ( 4.47 sec) ch2o_gapw_t2.inp 52.30346377 OK ( 4.66 sec) ch2o_gapw_t3.inp 51.40199092 OK ( 7.65 sec) ch2o_gapw_t4.inp 50.96235797 OK ( 7.61 sec) h2o_gapw_t5.inp 10.73255914 OK ( 3.45 sec) h2o_gapw_t6.inp 15.47954145 OK ( 4.48 sec) h2o_gapw_t7.inp 9.9903399 OK ( 7.87 sec) ch2o_gapw_xc_t1.inp 53.13445204 OK ( 3.51 sec) ch2o_gapw_xc_t2.inp 52.29886983 OK ( 5.50 sec) ch2o_gapw_xc_t3.inp 51.39783083 OK ( 8.65 sec) ch2o_gapw_xc_t4.inp 50.95886486 OK ( 7.86 sec) h2o_gapw_xc_t5.inp 10.80043069 OK ( 3.48 sec) h2o_gapw_xc_t6.inp 9.937815346 OK ( 8.50 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-7 (22 of 311) done in 77.70 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 0.35 sec) C2H4.inp -13.40496397 OK ( 1.40 sec) He2_ddapc_constraint.inp -5.113234316 OK ( 1.61 sec) He2_ddapc_constraint-2.inp -5.112969717 OK ( 1.70 sec) He2_ddapc_constraint-3.inp -7.964701061 OK ( 2.06 sec) He2_none.inp -5.143079554 OK ( 0.76 sec) He2_none_full_all.inp -5.146353192 OK ( 1.41 sec) He2_none_full_single.inp -5.146353217 OK ( 0.98 sec) He2_none_full_inverse.inp -5.146353218 OK ( 1.02 sec) He2_lumos.inp - OK ( 3.30 sec) H2O-geo-ot-evals.inp -17.05700904 OK ( 0.79 sec) H2O-geo-ot-mols.inp -33.7861176 OK ( 1.33 sec) H2O-geo-ot-pdos.inp -17.1108814 OK ( 2.49 sec) H2O-geo-pdos.inp -17.11090886 OK ( 1.56 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 2.44 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.1108814 OK ( 3.67 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 2.13 sec) H2O-geo-ot-lumo-all.inp -17.11058846 OK ( 2.36 sec) sic_ddapc_rt.inp -13.49667031 OK ( 1.25 sec) He2_ddapc_constraint-4.inp -5.113291351 OK ( 1.58 sec) H2-BECKE-MD.inp -1.223433532 OK ( 4.14 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 2.40 sec) sic_energy.inp -16.81972555 OK ( 0.49 sec) C2H4-elf.inp -13.40989428 OK ( 0.57 sec) He_a_xyz.inp -2.798929716 OK ( 0.26 sec) He_a_xz.inp -2.798927851 OK ( 0.38 sec) He_a_yz.inp -2.798927851 OK ( 0.23 sec) He_a_xy.inp -2.798927851 OK ( 0.35 sec) He_a_x.inp -2.798929886 OK ( 0.28 sec) He_a_y.inp -2.798929886 OK ( 0.34 sec) He_a_z.inp -2.798929886 OK ( 0.29 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 1.57 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 1.57 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot (23 of 311) done in 47.05 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 0.80 sec) H2O_pao_exp.inp -17.20270083 OK ( 4.24 sec) H2O_pao_fock.inp -17.20270081 OK ( 8.83 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 21.91 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 0.48 sec) H2O_pao_gth.inp -17.20268475 OK ( 8.70 sec) H2O_pao_equi.inp -17.20270084 OK ( 3.46 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 0.67 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 8.49 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 1.89 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 2.62 sec) H2O_pao_rotinv_hybrid.inp -17.20269408 OK ( 7.35 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 1.17 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 2.02 sec) H2O_ref2.inp -17.20282238 OK ( 1.06 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 0.81 sec) H2O_pao_check_grad.inp - OK ( 4.98 sec) H2O_pao_mixing.inp -17.20469795 OK ( 5.96 sec) H2O_pao_minimal.inp -17.14003123 OK ( 1.05 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pao-2 (24 of 311) done in 86.49 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 0.82 sec) H2O-hfx-2.inp -75.88215405 OK ( 0.90 sec) H2O-hfx-3.inp -75.9481666 OK ( 1.12 sec) CH-hfx-md.inp -38.26470346 OK ( 2.99 sec) CH-hfx-md-2.inp -38.26470346 OK ( 2.91 sec) H2O_pw.inp -3.790936332 OK ( 2.54 sec) H2O_pw_a.inp -3.859607725 OK ( 2.58 sec) H2O_pw_b.inp -1.922514227 OK ( 2.48 sec) 4H2O-disk.inp -303.0074786 OK ( 3.19 sec) 4H2O-mix-disk-ram.inp -303.0074786 OK ( 3.36 sec) 4H2O-mix-disk-ram-on-the-fly.inp -303.0074786 OK ( 9.09 sec) H2-hfx-rtp.inp -0.7669353208 OK ( 1.76 sec) H2-hfx-emd.inp -0.7669356591 OK ( 2.78 sec) H2O-hfx-emd.inp -16.87592804 OK ( 8.28 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 5.21 sec) H2O-hfx-emd-ngs.inp -15.85810933 OK ( 5.66 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 1.29 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 5.91 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 2.96 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 2.94 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 4.93 sec) H2O-hfx-ls-emd-ngs.inp -16.78607911 OK ( 7.38 sec) H2-full.inp -8.522369091 OK ( 4.25 sec) H2-ADMM-full.inp -8.855712553 OK ( 5.68 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx (25 of 311) done in 91.02 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 1.52 sec) h2o_dip13.inp 0.1490383186 OK ( 1.83 sec) h2o_dip13b.inp 0.1516718316 OK ( 3.60 sec) h2o_dip13c.inp 0.1686271948 OK ( 4.54 sec) h2o_dip14.inp 0.815745823 OK ( 3.75 sec) h2o_dip15.inp 0.1769969798 OK ( 2.91 sec) h2o_dip15b.inp 0.1532607085 OK ( 2.90 sec) h2o_dip16.inp 0.1571280934 OK ( 2.03 sec) h2o_dip16b.inp 0.1312796511 OK ( 3.78 sec) h2o_dip17.inp 0.1057790503 OK ( 3.09 sec) h2o_dip18.inp 0.1642328389 OK ( 2.95 sec) h2o_dip19.inp 0.1320112225 OK ( 4.79 sec) h2o_dip20.inp 0.2606203972 OK ( 1.91 sec) h2o_dip21.inp 0.176823912 OK ( 1.89 sec) h2o_dip22.inp 0.1352091642 OK ( 2.87 sec) h2o_dip23.inp 0.2926687791 OK ( 2.14 sec) h2o_dip24.inp 0.1434277938 OK ( 2.59 sec) h2o_dip25.inp 0.1490383186 OK ( 1.91 sec) h2o_dip26.inp 0.8571829439 OK ( 5.89 sec) h2o_dip27.inp 0.8535842331 OK ( 5.14 sec) h2o_dip28.inp 0.8448106301 OK ( 5.29 sec) h2o_dip32.inp 0.7482232589 OK ( 4.17 sec) h2o_dip35.inp 0.1522249946 OK ( 2.89 sec) h2o_dip36.inp 0.1522250782 OK ( 4.15 sec) h2o_dip37.inp 0.1477315732 OK ( 5.24 sec) h2o_dip38.inp -0.1578915708 OK ( 12.14 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-5 (26 of 311) done in 95.91 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.21 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.21 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.72 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.35 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.34 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.31 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.35 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.34 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.37 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.29 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.42 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.41 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.37 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.42 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376009 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369697 OK ( 0.64 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402979 OK ( 0.72 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 0.79 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.32 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.43 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.38 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.47 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.39 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 0.69 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 1.04 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.38 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.40 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.43 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.51 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.58 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.38 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.32 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.30 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 0.65 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.36 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.23 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.75 sec) UO2-4x4x4-cs-fixd.inp 0.008410097 OK ( 1.02 sec) UO2-4x4x4-cs-fixd-restart.inp 0.01765516 OK ( 0.91 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.04107616 OK ( 1.21 sec) UO2-4x4x4-cs-fixd-npt.inp 0.04598688 OK ( 0.77 sec) UO2-Morelon-5x5x5-cell_opt.inp -1210.562919 OK ( 1.11 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-7-2 (27 of 311) done in 28.86 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.18917903 OK ( 5.34 sec) h2o_f22.inp -17.20665852 OK ( 6.97 sec) h2o_f23.inp -16.71305486 OK ( 7.32 sec) h2o_f24.inp -17.20659625 OK ( 8.10 sec) h2o_f26.inp -16.75786294 OK ( 7.12 sec) h2o_f27.inp -16.75663935 OK ( 7.87 sec) h2o_f28.inp -16.74272726 OK ( 6.19 sec) h2o_f29.inp -17.20900691 OK ( 4.89 sec) h2o_f30.inp -17.20340628 OK ( 7.68 sec) h2o_f31.inp -17.21362922 OK ( 8.08 sec) h2o_f32.inp -17.21067863 OK ( 7.49 sec) h2o_f33.inp -16.75717078 OK ( 6.54 sec) h2o_f34.inp -16.75710416 OK ( 6.74 sec) h2o_f35.inp -16.75717078 OK ( 6.10 sec) h2o_f36.inp -16.6827279 OK ( 6.10 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-force-3 (28 of 311) done in 102.54 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 1.58 sec) ZrF2-PM6.inp -985.9930664 OK ( 1.02 sec) Hg_cat.inp -17.608732 OK ( 0.26 sec) Hg_dicat.inp 679.8632992 OK ( 0.19 sec) Hg_dicat2.inp 679.8632992 OK ( 0.16 sec) Hg_dicat3.inp 679.8632992 OK ( 0.23 sec) Fe2.inp -841.181107 OK ( 0.25 sec) FeC.inp -545.0581636 OK ( 0.25 sec) FeH_1cat.inp -427.8308881 OK ( 0.24 sec) FeH_7cat.inp -144.3256927 OK ( 0.23 sec) FeH_8cat.inp -46.77363825 OK ( 0.25 sec) FeH_9cat.inp 11798.83944 OK ( 0.16 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 1.59 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 1.56 sec) CH3Cl2.inp -675.2459016 OK ( 0.84 sec) c2h5cl.inp -567.9566287 OK ( 3.70 sec) sio2.inp -655.2614716 OK ( 1.79 sec) stp1.inp -1789.847133 OK ( 0.22 sec) stp2.inp -1866.81 OK ( 0.31 sec) stp3.inp -1830.577374 OK ( 0.36 sec) stp4.inp -1855.59206 OK ( 0.27 sec) stp6.inp -1789.847133 OK ( 0.23 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 1.09 sec) zn_1w_debug.inp -329.2945494 OK ( 5.01 sec) H2O-32.inp -10178.11028 OK ( 3.43 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.27 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.23 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.26 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.28 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-2-2 (29 of 311) done in 26.28 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 0.64 sec) H2_pao_exp.inp -1.16092089 OK ( 5.58 sec) H2_pao_fock.inp -1.160920879 OK ( 4.55 sec) H2_pao_rotinv.inp -1.160920882 OK ( 1.76 sec) H2_pao_gth.inp -1.160920854 OK ( 3.62 sec) H2_pao_equi.inp -1.16092089 OK ( 4.72 sec) H2_pao_MD.inp -1.160856221 OK ( 2.51 sec) H2_pao_exp_checkgrad.inp - OK ( 1.12 sec) H2_pao_fock_checkgrad.inp - OK ( 1.65 sec) H2_pao_rotinv_checkgrad.inp - OK ( 1.04 sec) H2_pao_gth_checkgrad.inp - OK ( 2.70 sec) H2_pao_equi_checkgrad.inp - OK ( 1.08 sec) H2_pao_fock_checkforces.inp - OK ( 1.98 sec) H2_pao_rotinv_checkforces.inp - OK ( 1.97 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 0.95 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pao-1 (30 of 311) done in 35.88 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.18 sec) c_32_B6Cu.inp - OK ( 0.16 sec) c_32_BaHg11.inp - OK ( 0.20 sec) c_32_bcc.inp - OK ( 0.15 sec) c_32_bcristobalite.inp - OK ( 0.13 sec) c_32_Ca33Ge.inp - OK ( 0.14 sec) c_32_Ca7Ge.inp - OK ( 0.14 sec) c_32_causterite.inp - OK ( 0.19 sec) c_32_cferrite.inp - OK ( 0.21 sec) c_32_Cr23C6.inp - OK ( 0.20 sec) c_32_Cr3Si.inp - OK ( 0.14 sec) c_32_CsCl.inp - OK ( 0.20 sec) c_32_Cu2Mg.inp - OK ( 0.18 sec) c_32_Cu3Au.inp - OK ( 0.15 sec) c_32_diamond.inp - OK ( 0.16 sec) c_32_F3W3C.inp - OK ( 0.20 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.19 sec) c_32_fluorite.inp - OK ( 0.20 sec) c_32_Ga4Ni3.inp - OK ( 0.32 sec) c_32_hausterite.inp - OK ( 0.24 sec) c_32_Heusler.inp - OK ( 0.19 sec) c_32_hferrite16.inp - OK ( 0.15 sec) c_32_hferrite54.inp - OK ( 0.25 sec) c_32_La2O3.inp - OK ( 0.16 sec) c_32_NaCl.inp - OK ( 0.18 sec) c_32_NbO.inp - OK ( 0.18 sec) c_32_NiTi2.inp - OK ( 0.22 sec) c_32_Pt3O4.inp - OK ( 0.14 sec) c_32_Sb2Tl7.inp - OK ( 0.16 sec) c_32_Si34.inp - OK ( 0.25 sec) c_32_Si46.inp - OK ( 0.23 sec) c_32_spinel.inp - OK ( 0.14 sec) c_32_UB12.inp - OK ( 0.18 sec) c_3_Te.inp - OK ( 0.13 sec) c_4_PbZrO3.inp - OK ( 0.12 sec) c_5_AgAuTe4.inp - OK ( 0.14 sec) c_5_AlCl3.inp - OK ( 0.16 sec) c_5_AsCu3S4.inp - OK ( 0.15 sec) c_5_aSe.inp - OK ( 0.25 sec) c_5_AsGa.inp - OK ( 0.19 sec) c_5_AsK3S4.inp - OK ( 0.15 sec) c_5_Au5Mn2.inp - OK ( 0.12 sec) c_5_AuTe2.inp - OK ( 0.16 sec) c_5_B2Pd5.inp - OK ( 0.15 sec) c_5_bSe.inp - OK ( 0.14 sec) c_5_CdTe.inp - OK ( 0.11 sec) c_5_CeNiC2.inp - OK ( 0.13 sec) c_5_CuO.inp - OK ( 0.13 sec) c_5_FeCaSi2O6.inp - OK ( 0.17 sec) c_5_GeS2.inp - OK ( 0.16 sec) c_5_HgBr2.inp - OK ( 0.13 sec) c_5_KClO3.inp - OK ( 0.20 sec) c_5_NiTi.inp - OK ( 0.16 sec) c_5_O2.inp - OK ( 0.17 sec) c_5_P84.inp - OK ( 0.35 sec) c_5_PdSn2.inp - OK ( 0.13 sec) c_5_Pu.inp - OK ( 0.17 sec) c_5_ZrO2.inp - OK ( 0.16 sec) c_7_AgZn.inp - OK ( 0.13 sec) c_7_BiI3.inp - OK ( 0.16 sec) c_7_cubane.inp - OK ( 0.15 sec) c_7_FeTiO3.inp - OK ( 0.21 sec) c_7_PdAl.inp - OK ( 0.25 sec) c_8_AlF3.inp - OK ( 0.25 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-4 (31 of 311) done in 11.44 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 2.24 sec) N2_t02.inp -19.92015749 OK ( 3.76 sec) N2_t03.inp -19.81227606 OK ( 3.63 sec) N2_t04.inp -19.91950765 OK ( 2.57 sec) N2_t05.inp -19.92196332 OK ( 4.06 sec) N2_t06.inp -19.81202341 OK ( 5.95 sec) N2_t07.inp -19.97100201 OK ( 1.83 sec) N2_t08.inp -20.08500709 OK ( 1.89 sec) N2_t08b.inp -20.08500712 OK ( 1.66 sec) N2_t09.inp -20.0881886 OK ( 3.25 sec) N2_t10.inp -20.09743648 OK ( 4.28 sec) N2_t11.inp -19.90321548 OK ( 7.74 sec) N2_t12.inp -19.92765986 OK ( 7.29 sec) N2_t13.inp -19.90313781 OK ( 5.54 sec) N2_t14.inp -19.92723221 OK ( 5.91 sec) N2_t15.inp -19.91843271 OK ( 1.15 sec) N2_t16.inp -19.9184327 OK ( 1.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ec-force (32 of 311) done in 63.89 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 5.93 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 7.55 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 3.22 sec) H2_H4_pbe_pbe0_const_pot.inp -2.07842841 OK ( 3.53 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 3.38 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 3.53 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 6.10 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 5.87 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 3.21 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 3.18 sec) H_H_given_embed.inp -0.4908067895 OK ( 1.63 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 8.71 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 7.53 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-embed (33 of 311) done in 63.36 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.15 sec) c_27_CdSb.inp - OK ( 0.15 sec) c_27_Cementite.inp - OK ( 0.19 sec) c_27_CNCl.inp - OK ( 0.15 sec) c_27_Co2Si.inp - OK ( 0.17 sec) c_27_CrB.inp - OK ( 0.13 sec) c_27_Cu3Sb.inp - OK ( 0.15 sec) c_27_CuSbS2.inp - OK ( 0.18 sec) c_27_CuTe.inp - OK ( 0.17 sec) c_27_Fe2C.inp - OK ( 0.18 sec) c_27_FeB.inp - OK ( 0.14 sec) c_27_FeS2.inp - OK ( 0.13 sec) c_27_Ga3Pt5.inp - OK ( 0.15 sec) c_27_GeS.inp - OK ( 0.14 sec) c_27_gPu.inp - OK ( 0.18 sec) c_27_HgCl2.inp - OK ( 0.15 sec) c_27_I2.inp - OK ( 0.13 sec) c_27_KCNS.inp - OK ( 0.15 sec) c_27_MgB2C2.inp - OK ( 0.23 sec) c_27_MgB4.inp - OK ( 0.17 sec) c_27_MnP.inp - OK ( 0.17 sec) c_27_MoPt2.inp - OK ( 0.19 sec) c_27_PbCl2.inp - OK ( 0.13 sec) c_27_PtSn4.inp - OK ( 0.15 sec) c_27_ReSi2.inp - OK ( 0.14 sec) c_27_Sb2O3.inp - OK ( 0.15 sec) c_27_Sb2S3.inp - OK ( 0.15 sec) c_27_sGa.inp - OK ( 0.16 sec) c_27_SnS.inp - OK ( 0.17 sec) c_27_SSi2.inp - OK ( 0.15 sec) c_27_TiO2.inp - OK ( 0.19 sec) c_27_TiS2.inp - OK ( 0.18 sec) c_27_TlF.inp - OK ( 0.12 sec) c_28_aHg.inp - OK ( 0.13 sec) c_28_arsenic.inp - OK ( 0.13 sec) c_28_bPo.inp - OK ( 0.24 sec) c_28_CO.inp - OK ( 0.14 sec) c_28_corundum.inp - OK ( 0.22 sec) c_28_CoU.inp - OK ( 0.15 sec) c_28_CuPt.inp - OK ( 0.14 sec) c_28_Ga4Ni.inp - OK ( 0.17 sec) c_28_NH3.inp - OK ( 0.17 sec) c_28_NiSSb.inp - OK ( 0.18 sec) c_29_Al12W.inp - OK ( 0.16 sec) c_29_aN2.inp - OK ( 0.13 sec) c_29_BC8.inp - OK ( 0.19 sec) c_29_bixbyite.inp - OK ( 0.29 sec) c_29_SC16.inp - OK ( 0.15 sec) c_29_skutterudite.inp - OK ( 0.16 sec) c_2_aPu.inp - OK ( 0.21 sec) c_2_Cf.inp - OK ( 0.16 sec) c_2_P2I4.inp - OK ( 0.18 sec) c_31_aMn.inp - OK ( 0.19 sec) c_31_AsCu3S4.inp - OK ( 0.14 sec) c_31_C3Pu2.inp - OK ( 0.14 sec) c_31_cl16.inp - OK ( 0.12 sec) c_31_Cu5Zn8.inp - OK ( 0.21 sec) c_31_Fe4C.inp - OK ( 0.16 sec) c_31_MgAgAs.inp - OK ( 0.14 sec) c_31_MgSnCu4.inp - OK ( 0.18 sec) c_31_SiF4.inp - OK ( 0.21 sec) c_31_sulvanite.inp - OK ( 0.14 sec) c_31_zincblende.inp - OK ( 0.17 sec) c_32_Ag2O.inp - OK ( 0.31 sec) c_32_aPo.inp - OK ( 0.12 sec) c_32_aReO3.inp - OK ( 0.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-3 (34 of 311) done in 10.91 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.19 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-excl-G (35 of 311) done in 11.75 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.20 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-excl-R (36 of 311) done in 12.12 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw_xc CO.inp -21.82227245 OK ( 0.66 sec) Be_GAPW_XC.inp -14.0421983 OK ( 0.43 sec) c8_gapw_xc.inp -44.14346557 OK ( 3.47 sec) c8_pmix_gapw_xc.inp -44.86126204 OK ( 8.10 sec) H2O_allnopaw.inp -17.12295203 OK ( 1.44 sec) h2o_dist.inp -17.1054542 OK ( 1.45 sec) H2O-gapw-xc.inp -17.16011166 OK ( 0.66 sec) H2O-gapw_xc-gth.inp -17.16004268 OK ( 0.55 sec) H2O-gapw-gth-pvh.inp -17.16011166 OK ( 0.75 sec) H2O_Hnopaw_pp.inp -14.68017866 OK ( 0.45 sec) H2O_Onopaw_gop.inp -17.10812477 OK ( 2.10 sec) H2O_Onopaw.inp -17.10649913 OK ( 1.55 sec) H2O_uniform_efield_GAPW.inp -17.16886463 OK ( 1.46 sec) H2S-gapw-gop.inp -11.25677948 OK ( 1.21 sec) H2S-gapw-gop-ot.inp -11.25781831 OK ( 1.54 sec) H2S-gapw.inp -11.26889654 OK ( 0.54 sec) H2S-gapw-ot.inp -11.03322843 OK ( 0.61 sec) He2-all.inp -5.047349488 OK ( 0.68 sec) He2-all-md.inp -5.053293958 OK ( 1.98 sec) HF_all_voronoi.inp -24.54186567 OK ( 2.02 sec) HF_gapw_TPSS.inp -24.90253989 OK ( 4.35 sec) HF_voronoi.inp -24.76676883 OK ( 3.78 sec) H_hf_gapw_forcepaw.inp -0.4245055697 OK ( 1.07 sec) H_hf_gapw_nopaw_full.inp -0.4245055697 OK ( 1.00 sec) H_hf_gapw_nopaw.inp -0.4245055697 OK ( 1.06 sec) Na_atom.inp -45.82990213 OK ( 0.55 sec) H2O_constant_extpot_GAPW.inp -17.16874448 OK ( 1.24 sec) H2O_gpw_full_gapw.inp -17.10712932 OK ( 1.82 sec) H2O_gpw.inp -17.10712932 OK ( 1.91 sec) Li-ROKS.inp -6.955858204 OK ( 0.70 sec) NO2-ROKS.inp -41.76059266 OK ( 1.45 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw_xc (37 of 311) done in 50.60 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 2.12 sec) hcn_ts_r.inp 0.0841824084 OK ( 2.11 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 1.61 sec) hcn_ts_fix_e.inp -0.064102408 OK ( 3.88 sec) hcn_ts_fix_x.inp 1.22 OK ( 4.29 sec) hcn_ts_fix_y.inp -0.0003 OK ( 4.25 sec) hcn_ts_fix_z.inp - OK ( 4.19 sec) hcn_md.inp -16.50121472 OK ( 2.55 sec) hcn_meta_coord.inp -16.65113632 OK ( 3.02 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 2.58 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 2.95 sec) H2O_meta_pop.inp -17.15519746 OK ( 2.31 sec) H2O_meta_langevin.inp -17.16840569 OK ( 3.13 sec) Au13ico_mtd.inp -434.3956435 OK ( 7.76 sec) Au12_rmsd_AB_mtd.inp -398.9113007 OK ( 5.26 sec) Au12_rmsd_A_mtd.inp -398.9019606 OK ( 6.10 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-2-3 (38 of 311) done in 58.10 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 29.43 sec) ice.inp -46.30708081 OK ( 6.38 sec) ice2.inp -46.30708081 OK ( 11.83 sec) Ru_geo.inp -7.012725559 OK ( 6.36 sec) ef_stress1.inp - OK ( 4.92 sec) ef_stress2.inp - OK ( 1.44 sec) ef_stress3.inp - OK ( 6.53 sec) ef_stress4.inp - OK ( 1.81 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-5 (39 of 311) done in 68.70 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.19 sec) c2h4.inp -311.7837339 OK ( 0.18 sec) ch2o.inp -475.5869878 OK ( 0.17 sec) ch4.inp -180.0547149 OK ( 0.15 sec) ch4-restart.inp -180.0547149 OK ( 0.16 sec) h2o.inp -348.5620132 OK ( 0.27 sec) h2o_lsd.inp -348.5620132 OK ( 0.29 sec) h2op.inp -325.3545797 OK ( 0.16 sec) hcn.inp -346.4968612 OK ( 0.16 sec) hf.inp -499.9850666 OK ( 0.26 sec) nh4.inp -256.9896545 OK ( 0.18 sec) st.inp -2068.332961 OK ( 0.54 sec) ch4-ot.inp -180.0547149 OK ( 0.33 sec) h2o_lsd-ot.inp -348.5620131 OK ( 2.37 sec) O-ROKS.inp -316.09952 OK ( 0.15 sec) O2-ROKS.inp -641.5694794 OK ( 0.34 sec) NO2-ROKS.inp -746.4119575 OK ( 0.30 sec) c2h4_rm1.inp -306.7650672 OK ( 0.19 sec) h2op_2.inp -329.2584342 OK ( 0.52 sec) h2po4.inp -2630.346133 OK ( 1.87 sec) geom.inp -5484.981154 OK ( 3.04 sec) b2h6_pm6.inp -191.2693215 OK ( 0.27 sec) ch2o_pm6.inp -440.2305129 OK ( 0.26 sec) hcn_pm6.inp -314.5286831 OK ( 0.30 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.28 sec) hcl.inp -277.9825332 OK ( 0.21 sec) brcl.inp -421.7043924 OK ( 0.18 sec) sih_x.inp -96.26092844 OK ( 0.18 sec) sih_y.inp -96.26092844 OK ( 0.16 sec) tio.inp -349.2495412 OK ( 0.18 sec) tio_noheader.inp -349.2495412 OK ( 0.17 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.16 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.20 sec) h2o_gks.inp -312.5023836 OK ( 0.16 sec) h2o_gks_p.inp -312.5025523 OK ( 0.61 sec) h2o_gks_e.inp -312.2850627 OK ( 0.79 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.41 sec) ice-ewald-nomol.inp -2502.02062 OK ( 0.40 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.48 sec) dimer_atprop.inp -697.0821151 OK ( 0.71 sec) h2o_vib.inp 1922.90893 OK ( 1.62 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest (40 of 311) done in 19.55 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.14 sec) c_17_rutile.inp - OK ( 0.17 sec) c_17_sCrFe.inp - OK ( 0.22 sec) c_17_SeTl.inp - OK ( 0.15 sec) c_17_Si2U3.inp - OK ( 0.15 sec) c_17_SiU3.inp - OK ( 0.14 sec) c_17_TCC.inp - OK ( 0.27 sec) c_17_ThH2.inp - OK ( 0.17 sec) c_17_V4Zn5.inp - OK ( 0.24 sec) c_17_zircon.inp - OK ( 0.28 sec) c_1_AsKSe2.inp - OK ( 0.18 sec) c_1_FeS2.inp - OK ( 0.17 sec) c_21_bainite.inp - OK ( 0.25 sec) c_21_bquartz.inp - OK ( 0.13 sec) c_21_CrSi2.inp - OK ( 0.15 sec) c_21_Mg2Ni.inp - OK ( 0.17 sec) c_22_Al5C3N.inp - OK ( 0.19 sec) c_22_bgraphite.inp - OK ( 0.18 sec) c_22_BN.inp - OK ( 0.17 sec) c_22_moissanite4.inp - OK ( 0.14 sec) c_22_moissanite6.inp - OK ( 0.21 sec) c_22_wurzite.inp - OK ( 0.14 sec) c_23_calcite.inp - OK ( 0.13 sec) c_23_Fe2P.inp - OK ( 0.13 sec) c_23_KAgCN2.inp - OK ( 0.18 sec) c_24_aLa.inp - OK ( 0.13 sec) c_24_AlB4Mg.inp - OK ( 0.14 sec) c_24_AlCCr2.inp - OK ( 0.14 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.16 sec) c_24_BNk.inp - OK ( 0.17 sec) c_24_CaCu5.inp - OK ( 0.13 sec) c_24_CaIn2.inp - OK ( 0.20 sec) c_24_CMo.inp - OK ( 0.17 sec) c_24_CoSn.inp - OK ( 0.20 sec) c_24_Ctb.inp - OK ( 0.19 sec) c_24_Cu2Te.inp - OK ( 0.15 sec) c_24_CuS.inp - OK ( 0.15 sec) c_24_graphite.inp - OK ( 0.18 sec) c_24_hcpA3.inp - OK ( 0.16 sec) c_24_idealo.inp - OK ( 0.15 sec) c_24_InNi2.inp - OK ( 0.16 sec) c_24_lavesC14.inp - OK ( 0.19 sec) c_24_lavesC36.inp - OK ( 0.21 sec) c_24_Li3N.inp - OK ( 0.14 sec) c_24_LiBC.inp - OK ( 0.13 sec) c_24_londsalite.inp - OK ( 0.15 sec) c_24_MoS2.inp - OK ( 0.18 sec) c_24_Na3As.inp - OK ( 0.16 sec) c_24_Ni3Sn.inp - OK ( 0.19 sec) c_24_NiAs.inp - OK ( 0.15 sec) c_24_sHex.inp - OK ( 0.13 sec) c_24_tridymite.inp - OK ( 0.15 sec) c_24_W2B5.inp - OK ( 0.21 sec) c_25_AgAuSe.inp - OK ( 0.14 sec) c_25_AlPS4.inp - OK ( 0.16 sec) c_25_BaS3.inp - OK ( 0.21 sec) c_27_aIrV.inp - OK ( 0.17 sec) c_27_aNp.inp - OK ( 0.14 sec) c_27_aS.inp - OK ( 0.18 sec) c_27_aU.inp - OK ( 0.16 sec) c_27_bP.inp - OK ( 0.14 sec) c_27_C3Cr7.inp - OK ( 0.24 sec) c_27_CaCl2.inp - OK ( 0.15 sec) c_27_CaTiO3.inp - OK ( 0.16 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-2 (41 of 311) done in 11.02 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ed 2H2O_eda.inp - OK ( 2.11 sec) H2O_ed.inp - OK ( 1.28 sec) H2O_hyb.inp - OK ( 1.74 sec) H2O_gapw.inp - OK ( 2.34 sec) H2O_gapw_at.inp - OK ( 2.43 sec) H2O_mgga.inp - OK ( 2.55 sec) H2O_mgga_at.inp - OK ( 2.41 sec) H2O_mgga_gapw.inp - OK ( 3.29 sec) H2O_gapw_all.inp - OK ( 0.59 sec) H2O_gapw_xc.inp - OK ( 1.43 sec) H2O_gapw_xc_at.inp - OK ( 1.47 sec) H2O_at.inp - OK ( 1.29 sec) H2O_at_2.inp - OK ( 0.99 sec) H2O_D3.inp - OK ( 1.74 sec) H2O_cc.inp - OK ( 3.74 sec) si8_pmix.inp - OK ( 9.44 sec) si8_pmix_at.inp - OK ( 3.27 sec) H2O_detail.inp - OK ( 0.55 sec) H2O_canon.inp - OK ( 0.86 sec) H2O_hyb_detail.inp - OK ( 1.63 sec) H2O_ewald.inp - OK ( 1.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ed (42 of 311) done in 46.29 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 2.28 sec) wfn_mix_1.inp -16.04727679 OK ( 1.10 sec) wfn_mix_2.inp -17.19408423 OK ( 3.98 sec) wfn_mix_3.inp -17.19408423 OK ( 2.01 sec) wfn_mix_4.inp -17.19408423 OK ( 1.94 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 2.67 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 1.68 sec) wfn_mix_loc-2.inp - OK ( 1.91 sec) wfn_mix_loc-3.inp - OK ( 1.82 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 2.53 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 0.91 sec) H2O_excit_emd.inp -16.6780673 OK ( 2.54 sec) H2O-delta-01.inp -16.81088193 OK ( 4.04 sec) H2O-delta-02.inp -17.17819891 OK ( 2.20 sec) H2O-delta-03.inp -16.81088186 OK ( 3.96 sec) H2O-delta-04.inp -17.17819855 OK ( 2.21 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 1.52 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-3 (43 of 311) done in 39.29 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.18 sec) c_8_Fe2P.inp - OK ( 0.18 sec) c_8_gSe.inp - OK ( 0.14 sec) c_8_Ni3S2.inp - OK ( 0.14 sec) c_9_LiNbO3.inp - OK ( 0.15 sec) c_9_moissanite.inp - OK ( 0.16 sec) c_9_NiS.inp - OK ( 0.14 sec) c_s24_CrCl3.inp - OK ( 0.20 sec) G_C1.inp - OK ( 0.14 sec) G_C2h.inp - OK ( 0.13 sec) G_C2.inp - OK ( 0.14 sec) G_C2v.inp - OK ( 0.13 sec) G_C3h.inp - OK ( 0.16 sec) G_C3.inp - OK ( 0.16 sec) G_C3v.inp - OK ( 0.16 sec) G_C4h.inp - OK ( 0.14 sec) G_C4.inp - OK ( 0.16 sec) G_C4v.inp - OK ( 0.14 sec) G_C5h.inp - OK ( 0.13 sec) G_C5.inp - OK ( 0.13 sec) G_C5v.inp - OK ( 0.17 sec) G_C6h.inp - OK ( 0.16 sec) G_C6.inp - OK ( 0.15 sec) G_C6v.inp - OK ( 0.13 sec) G_C7h.inp - OK ( 0.13 sec) G_C7.inp - OK ( 0.14 sec) G_C7v.inp - OK ( 0.15 sec) G_C8h.inp - OK ( 0.15 sec) G_C8.inp - OK ( 0.15 sec) G_C8v.inp - OK ( 0.14 sec) G_Ci.inp - OK ( 0.14 sec) G_Cinfv.inp - OK ( 0.18 sec) G_Cs.inp - OK ( 0.16 sec) G_D2d.inp - OK ( 0.14 sec) G_D2h.inp - OK ( 0.12 sec) G_D2.inp - OK ( 0.17 sec) G_D3d.inp - OK ( 0.14 sec) G_D3h.inp - OK ( 0.12 sec) G_D3.inp - OK ( 0.12 sec) G_D4d.inp - OK ( 0.16 sec) G_D4h.inp - OK ( 0.13 sec) G_D4.inp - OK ( 0.19 sec) G_D5d.inp - OK ( 0.16 sec) G_D5h.inp - OK ( 0.14 sec) G_D5.inp - OK ( 0.14 sec) G_D6d.inp - OK ( 0.14 sec) G_D6h.inp - OK ( 0.15 sec) G_D6.inp - OK ( 0.14 sec) G_D7d.inp - OK ( 0.17 sec) G_D7h.inp - OK ( 0.15 sec) G_D7.inp - OK ( 0.18 sec) G_D8d.inp - OK ( 0.14 sec) G_D8h.inp - OK ( 0.13 sec) G_D8.inp - OK ( 0.12 sec) G_Dinfh.inp - OK ( 0.15 sec) G_Ih.inp - OK ( 0.12 sec) G_I.inp - OK ( 0.16 sec) G_Kh.inp - OK ( 0.13 sec) G_Oh.inp - OK ( 0.14 sec) G_O.inp - OK ( 0.14 sec) G_S4.inp - OK ( 0.12 sec) G_S6.inp - OK ( 0.14 sec) G_S8.inp - OK ( 0.13 sec) G_Td.inp - OK ( 0.12 sec) G_Th.inp - OK ( 0.16 sec) G_T.inp - OK ( 0.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-5 (44 of 311) done in 9.68 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.31 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 5.20 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 0.46 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 0.69 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 0.85 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 0.48 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 0.48 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 0.36 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 0.46 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 0.45 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 0.38 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 0.57 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 0.61 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 0.77 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 0.73 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 1.31 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 0.50 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 0.64 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 0.67 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 1.28 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 1.32 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 5.93 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 8.56 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 0.50 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-1 (45 of 311) done in 33.52 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.379627708 OK ( 5.77 sec) CH3-BP-MO_NO_DIAG.inp -7.379627708 OK ( 6.01 sec) CH3-BP-CAUCHY.inp -7.379627708 OK ( 5.89 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.053063681 OK ( 4.01 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.548562819 OK ( 3.19 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 1.68 sec) O2-triplet-ADMMS.inp -31.31453545 OK ( 3.77 sec) MD-1.inp -8.04251886 OK ( 6.48 sec) H2-geo-ALL.inp -1.155603005 OK ( 7.11 sec) MD-2-ALL.inp -8.053207117 OK ( 9.85 sec) H2-geo-XC.inp -1.152015418 OK ( 8.38 sec) H2O-ADMMP-XC.inp -16.85600729 OK ( 1.54 sec) H2O-admm-emd.inp -16.85350733 OK ( 4.33 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-gapw (46 of 311) done in 67.99 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.16 sec) c2h4.inp -311.7837339 OK ( 0.14 sec) ch2o.inp -475.5869878 OK ( 0.17 sec) ch4.inp -180.0547149 OK ( 0.21 sec) ch4-restart.inp -180.0547149 OK ( 0.20 sec) h2o.inp -348.5620132 OK ( 0.28 sec) h2o_lsd.inp -348.5620132 OK ( 0.43 sec) h2op.inp -325.3545797 OK ( 0.19 sec) hcn.inp -346.4968612 OK ( 0.19 sec) hf.inp -499.9850666 OK ( 0.26 sec) nh4.inp -256.9896545 OK ( 0.29 sec) st.inp -2068.332961 OK ( 0.49 sec) ch4-ot.inp -180.0547149 OK ( 0.38 sec) h2o_lsd-ot.inp -348.5620131 OK ( 2.51 sec) O-ROKS.inp -316.09952 OK ( 0.23 sec) O2-ROKS.inp -641.5694794 OK ( 0.30 sec) NO2-ROKS.inp -746.4119576 OK ( 0.29 sec) hf_z.inp -499.2811363 OK ( 0.26 sec) h2o_meta.inp -12.75886154 OK ( 1.50 sec) H2O-PDDG.inp -327.8774772 OK ( 0.21 sec) b2h6_pm6.inp -191.2693215 OK ( 0.26 sec) ch2o_pm6.inp -440.2305129 OK ( 0.24 sec) hcn_pm6.inp -314.5286831 OK ( 0.28 sec) md.inp -233.396761 OK ( 1.76 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.33 sec) hcl.inp -279.2212295 OK ( 2.24 sec) hcl_ot.inp -279.2245648 OK ( 8.99 sec) hcl_z.inp -279.2140302 OK ( 1.97 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-2-1 (47 of 311) done in 24.78 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 0.50 sec) si8_broy_stm.inp -30.92831595 OK ( 1.43 sec) si8_broy_wc.inp 1902.197208 OK ( 7.00 sec) si8_broy_wc_crazy.inp 149.9751539 OK ( 6.81 sec) si8_broy_wc_crazy_ene.inp 154.4040135 OK ( 7.02 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 1.70 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 2.05 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 1.55 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 2.61 sec) si8_broy_std_md.inp -31.06548771 OK ( 3.56 sec) si8_broy_dav_md.inp -31.07283551 OK ( 3.66 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 3.38 sec) si8_broy_ch.inp -30.95911274 OK ( 2.56 sec) mao_1.inp -34.30168602 OK ( 4.27 sec) mao_2.inp -34.30168602 OK ( 4.16 sec) mao_3.inp -34.30168602 OK ( 4.65 sec) mao_4.inp -16.76483187 OK ( 4.20 sec) mao_5.inp -17.15424637 OK ( 1.43 sec) local_energy.inp -34.30165996 OK ( 1.54 sec) local_stress.inp -31.06560243 OK ( 5.19 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-8 (48 of 311) done in 69.26 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/ATOM/regtest-pseudo C-HF-q4.inp 7.454122809 OK ( 5.57 sec) C-HF-q4-semi.inp 7.453233017 OK ( 3.50 sec) C-rsPBE-q4-semi.inp 7.373875966 OK ( 4.16 sec) C-rsPBE-q4-num.inp 7.373875873 OK ( 1.59 sec) C-rsPBE-q4-num-herm.inp 7.373875909 OK ( 1.28 sec) H-B3LYP-q1.inp 2.542863193 OK ( 5.68 sec) O-B97-q6.inp 30.48191882 OK ( 5.27 sec) O-PBE0-q6.inp 2038.860338 OK ( 3.25 sec) O_KG.inp 0.09385716533 OK ( 0.18 sec) C_nlcc_1.inp -6.84135038 OK ( 0.18 sec) C_nlcc_2.inp -6.886838337 OK ( 0.28 sec) C_nlcc_3.inp 21.52296243 OK ( 3.95 sec) C_nlcc_4.inp 1463.240724 OK ( 11.00 sec) upf1.inp -5.352864658 OK ( 0.35 sec) upf2.inp -5.36388612 OK ( 0.32 sec) ecp1.inp -5.362932802 OK ( 0.20 sec) ecp2.inp -5.362932802 OK ( 0.20 sec) ecp3.inp -14.88276637 OK ( 0.17 sec) C_basis1.inp -37.74772165 OK ( 0.21 sec) C_basis2.inp -37.72883537 OK ( 0.15 sec) C_basis3.inp -13.92378274 OK ( 0.21 sec) C_grb.inp -5.360945665 OK ( 0.29 sec) C_grb2.inp -5.360945665 OK ( 0.30 sec) Li_NLCC.inp 0.5527955347 OK ( 0.95 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/ATOM/regtest-pseudo (49 of 311) done in 49.23 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-p-efield H2O-field-gopt.inp -17.10019433 OK ( 1.77 sec) H2O-field-gopt-lsd.inp -17.09678495 OK ( 2.70 sec) H2O-field.inp -16.55393362 OK ( 0.66 sec) H2O-field-lsd.inp -16.54297492 OK ( 0.98 sec) H2O-field-list.inp -17.11009746 OK ( 11.79 sec) H2O-field-file.inp -17.11009746 OK ( 11.79 sec) HF-field.inp -24.70767796 OK ( 2.21 sec) HF-field-gopt.inp -24.70292863 OK ( 5.74 sec) HF-field-debug.inp - OK ( 10.05 sec) HF-dfilter-debug.inp - OK ( 6.51 sec) HF-dfield-gopt.inp -24.70417206 OK ( 4.52 sec) HF-dfield.inp -24.7040434 OK ( 2.30 sec) HF-dfield-debug.inp - OK ( 4.95 sec) HF-loc-field.inp -24.70412191 OK ( 2.12 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 6.53 sec) HF-loc-field-debug.inp - OK ( 6.91 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-p-efield (50 of 311) done in 81.52 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 0.97 sec) water_3_ddist.inp 0.01243314906 OK ( 0.74 sec) JAC_distr.inp -123.3535437 OK ( 11.24 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.27 sec) cf_genpot.inp -0.4377479285 OK ( 0.21 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.84 sec) Si_tersoff.inp -4.410687231 OK ( 0.38 sec) Si_tersoff_2.inp -1.687751308 OK ( 1.49 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.45 sec) C_tersoff.inp -97.15456117 OK ( 0.23 sec) SiH_tersoff.inp -3.433439655 OK ( 0.18 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.40 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.44 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.40 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.74 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.80 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.70 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.71 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.74 sec) cubane_15.inp 0.1143720633 OK ( 0.40 sec) cubane_0.inp 0.1143720633 OK ( 0.36 sec) cf_genpot_debug.inp - OK ( 0.22 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.09 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.70 sec) argon_ext.inp 0.01844193736 OK ( 0.40 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.18 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.17 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.16 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.40 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.41 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.46 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.47 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.47 sec) tabpot_total.inp -2.196556655 OK ( 0.51 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 0.43 sec) tabpot_cgo-res.inp -6.383543979 OK ( 0.44 sec) tabpot_res-res.inp 2.364469116 OK ( 0.44 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-6 (51 of 311) done in 29.64 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.17 sec) c_10_Al3Ni2.inp - OK ( 0.12 sec) c_10_aSm.inp - OK ( 0.13 sec) c_10_BaPtSb.inp - OK ( 0.15 sec) c_10_bB.inp - OK ( 0.52 sec) c_10_Bi2Te3.inp - OK ( 0.14 sec) c_10_bO2.inp - OK ( 0.13 sec) c_10_CaC6.inp - OK ( 0.14 sec) c_10_caswellsiverite.inp - OK ( 0.13 sec) c_10_Fe7W6.inp - OK ( 0.13 sec) c_10_H3Ho.inp - OK ( 0.18 sec) c_10_hgraphite.inp - OK ( 0.13 sec) c_10_LiNbO3.inp - OK ( 0.14 sec) c_10_Mo2B5.inp - OK ( 0.15 sec) c_10_omega.inp - OK ( 0.13 sec) c_10_WC.inp - OK ( 0.13 sec) c_12_Al2CdS4.inp - OK ( 0.12 sec) c_12_BPO4.inp - OK ( 0.14 sec) c_13_MoNi4.inp - OK ( 0.15 sec) c_13_PdS.inp - OK ( 0.15 sec) c_13_Te4Ti5.inp - OK ( 0.14 sec) c_14_cristaobalite.inp - OK ( 0.13 sec) c_14_keatite.inp - OK ( 0.19 sec) c_14_ST12.inp - OK ( 0.13 sec) c_15_BaS3.inp - OK ( 0.12 sec) c_15_chalcopyrite.inp - OK ( 0.13 sec) c_15_PZT.inp - OK ( 0.14 sec) c_15_stannite.inp - OK ( 0.14 sec) c_17_Al2Cu.inp - OK ( 0.13 sec) c_17_Al3Ti.inp - OK ( 0.13 sec) c_17_Al3Zr.inp - OK ( 0.15 sec) c_17_Al4Ba.inp - OK ( 0.16 sec) c_17_anatase.inp - OK ( 0.14 sec) c_17_aPa.inp - OK ( 0.12 sec) c_17_AsCuSiZr.inp - OK ( 0.14 sec) c_17_AuCu.inp - OK ( 0.12 sec) c_17_B50.inp - OK ( 0.30 sec) c_17_bBeO.inp - OK ( 0.13 sec) c_17_BCT5Si.inp - OK ( 0.13 sec) c_17_bNp.inp - OK ( 0.12 sec) c_17_bSn.inp - OK ( 0.12 sec) c_17_bU.inp - OK ( 0.17 sec) c_17_Cu2Sb.inp - OK ( 0.13 sec) c_17_CuTi3.inp - OK ( 0.14 sec) c_17_Ga2Hf.inp - OK ( 0.14 sec) c_17_gCuTi.inp - OK ( 0.13 sec) c_17_HoCoGa5.inp - OK ( 0.13 sec) c_17_In2S3.inp - OK ( 0.16 sec) c_17_In.inp - OK ( 0.17 sec) c_17_Ir3Si.inp - OK ( 0.14 sec) c_17_Mn12Th.inp - OK ( 0.15 sec) c_17_Mn3O4.inp - OK ( 0.16 sec) c_17_MoB.inp - OK ( 0.14 sec) c_17_MoSi2.inp - OK ( 0.15 sec) c_17_N2.inp - OK ( 0.17 sec) c_17_NbNi8.inp - OK ( 0.15 sec) c_17_NbP.inp - OK ( 0.13 sec) c_17_PbO.inp - OK ( 0.15 sec) c_17_PPr4.inp - OK ( 0.21 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sym-1 (52 of 311) done in 8.92 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.2026 OK ( 2.60 sec) evGW_H2O_PBE_default_values.inp 17.5131 OK ( 2.98 sec) G0W0_H2O_PBE_GAPW.inp 16.6994 OK ( 2.53 sec) G0W0_H2O_PBE0.inp 16.7298 OK ( 3.50 sec) G0W0_H2O_PBE0_30_pts.inp 15.6066 OK ( 4.37 sec) G0W0_H2O_PBE0_30_pts_minimax_regularization.inp 15.965 OK ( 4.76 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 3.15 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 3.04 sec) G0W0_H2O_PBE_periodic.inp 16.5558 OK ( 5.51 sec) G0W0_H2O_PBE_cholesky_off.inp 18.9691 OK ( 4.92 sec) G0W0_OH_PBE.inp 11.7935 OK ( 4.30 sec) G0W0_OH_PBE_svd.inp 11.7935 OK ( 4.20 sec) G0W0_OH_PBE_ADMM.inp 11.4881 OK ( 6.85 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gw-cubic (53 of 311) done in 52.73 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/LIBTEST test_01.inp - OK ( 2.09 sec) test_02.inp - OK ( 0.95 sec) test_pw.inp - OK ( 0.24 sec) test_pw_02.inp - OK ( 0.17 sec) test_pw_03.inp - OK ( 0.14 sec) test_pw_04.inp - OK ( 8.71 sec) test_pw_05.inp - OK ( 0.12 sec) test_cp_fm_gemm_01.inp - OK ( 0.18 sec) test_cp_fm_gemm_02.inp - OK ( 0.21 sec) eig.inp - OK ( 0.11 sec) dbcsr_mm_blas.inp - OK ( 0.17 sec) dbcsr_multistack.inp - OK ( 0.53 sec) dbcsr_types.inp - OK ( 0.16 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.40 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.33 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.29 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.32 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.28 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.13 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.16 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.18 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.18 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.17 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.16 sec) dbcsr_io_1.inp - OK ( 0.14 sec) dbcsr_order_N.inp 1910924.895 OK ( 1.55 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.26 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.25 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.25 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.28 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.25 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.15 sec) dbm_order_N.inp 1910924.895 OK ( 0.72 sec) test_eri_mme_accuracy.inp - OK ( 0.76 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.68 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.77 sec) test_eri_mme_performance.inp - OK ( 0.97 sec) test_minimax.inp - OK ( 0.40 sec) test_shg_integrals_01.inp - OK ( 0.81 sec) test_shg_integrals_02.inp - OK ( 0.49 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/LIBTEST (54 of 311) done in 25.13 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-4 acn.inp -0.1881815957 OK ( 0.59 sec) nh3-meta-1.inp 0.1103559725 OK ( 0.48 sec) nh3-meta-ref.inp - OK ( 0.26 sec) nh3-meta-ref2.inp - OK ( 0.23 sec) nh3-meta-2.inp 0.1036620339 OK ( 0.49 sec) ethene_colv0.inp 0.006463893109 OK ( 0.49 sec) ethene_colv1.inp 0.006465626681 OK ( 0.43 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.43 sec) ethene_colv2.inp 0.01767438685 OK ( 0.46 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.41 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 0.62 sec) H2O-restraint.inp 0.00160734238 OK ( 0.15 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.23 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.22 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.21 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.23 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.15 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.20 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.21 sec) loop.inp -1.109752142 OK ( 0.30 sec) pentadiene.inp 0.03471293069 OK ( 0.25 sec) cyhex.inp 0.03344674451 OK ( 0.22 sec) cycbut.inp 0.1466999556 OK ( 0.20 sec) H2O-1.inp -0.0001707547128 OK ( 0.16 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.16 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.18 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.18 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.16 sec) h2o2_amber.inp 0.03791021745 OK ( 0.21 sec) gly_amber.inp -0.007347946905 OK ( 0.17 sec) mol_amber.inp -0.00785339124 OK ( 0.22 sec) acn_respa.inp -0.1612282397 OK ( 0.71 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.33 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.22 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.21 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.19 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.40 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 0.49 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.27 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.25 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 0.41 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 0.48 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 0.49 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 0.53 sec) H2O-meta-combine.inp 0.001051033589 OK ( 0.19 sec) lewis.inp -25.42349944 OK ( 0.29 sec) test_combine.inp 0.0009719808228 OK ( 0.44 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-4 (55 of 311) done in 15.04 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 2.34 sec) h2o_dip02.inp 0.1490383186 OK ( 1.67 sec) h2o_dip03.inp 0.1490383203 OK ( 1.30 sec) h2o_dip04.inp 0.1278917241 OK ( 1.79 sec) h2o_dip05.inp 0.08046314084 OK ( 2.93 sec) h2o_dip06a.inp 0.09406754787 OK ( 3.40 sec) h2o_dip06.inp 0.1132629666 OK ( 4.16 sec) h2o_dip07.inp 0.1712863223 OK ( 1.94 sec) h2o_dip08.inp 0.150416155 OK ( 2.06 sec) h2o_dip09.inp 0.1010812667 OK ( 2.88 sec) h2o_dip10.inp 0.1506442669 OK ( 1.78 sec) h2o_dip11.inp 0.08046596943 OK ( 3.70 sec) h2o_dip11b.inp 0.1046783639 OK ( 3.57 sec) h2o_dip12.inp 0.3796673251 OK ( 4.54 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-4 (56 of 311) done in 38.05 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-2 Ar_1.inp - OK ( 5.90 sec) Ar_2.inp -1055.791708 OK ( 0.56 sec) Ar_3.inp -1055.305264 OK ( 0.58 sec) Al_1_4.inp -8.279315966 OK ( 7.77 sec) H_sym.inp - OK ( 0.58 sec) cc1.inp -45.6476139 OK ( 11.53 sec) cc2.inp -46.0362557 OK ( 12.15 sec) C_bs.inp -11.26359819 OK ( 0.90 sec) C_band1.inp -45.08915811 OK ( 3.92 sec) C_band2.inp -45.08915811 OK ( 3.71 sec) C_band3.inp -45.08903831 OK ( 4.92 sec) ccn1.inp 12.8455 OK ( 3.79 sec) ccn2.inp 12.8456 OK ( 5.33 sec) ccn3.inp 3.7586 OK ( 2.07 sec) ccn4.inp 3.7586 OK ( 2.95 sec) cc2_lri.inp -55.6372519 OK ( 7.75 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-2 (57 of 311) done in 74.40 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-static CH3_tddfpt_smeared_occ.inp 0.490948 OK ( 1.61 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-static (58 of 311) done in 1.61 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 0.96 sec) H2O-rks-otcg.inp 0.008104246203 OK ( 1.06 sec) H2O-uks-diag.inp 0.007082609769 OK ( 0.92 sec) H2O-uks-otcg.inp 0.007082567449 OK ( 1.55 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 0.95 sec) H2O-rks-otcg-mulliken.inp 0.04016161492 OK ( 2.54 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 0.92 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 3.97 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 0.55 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.25 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 0.58 sec) H2O-uks-otcg-lowdin.inp 0.08364906016 OK ( 0.83 sec) H2O-rks-u_ramping.inp 0.04016322997 OK ( 2.88 sec) H2O-uks-u_ramping.inp 0.04016727344 OK ( 3.92 sec) H2O-rks-u_ramping_reset.inp 0.0401621815 OK ( 3.73 sec) H2O-uks-u_ramping_reset.inp 0.04016674741 OK ( 6.19 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-plus_u (59 of 311) done in 31.82 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-1 H2O.inp -17.13993295 OK ( 1.00 sec) H2O-print.inp -17.13993294 OK ( 1.60 sec) H2O-OT-1.inp -17.13993289 OK ( 0.71 sec) H2O-OT-2.inp -17.13993271 OK ( 0.69 sec) H2O-OT-3.inp -17.14010566 OK ( 1.55 sec) H2O-OT-4.inp -17.13983665 OK ( 0.46 sec) H2O-OT-5.inp -17.1402812 OK ( 0.31 sec) H2-1.inp -0.956353661 OK ( 1.08 sec) H2-2.inp -0.9315904261 OK ( 0.86 sec) H2-3.inp -0.9576445989 OK ( 1.01 sec) Ar-14.inp -20.95260104 OK ( 0.24 sec) Ar-15.inp -20.94915329 OK ( 0.29 sec) Ar-16.inp -20.95260104 OK ( 0.26 sec) Ar-17.inp -20.9491533 OK ( 0.79 sec) Ar-18.inp -20.95260104 OK ( 0.25 sec) Ar-19.inp -20.9491533 OK ( 0.33 sec) Ar-20.inp -20.95260104 OK ( 0.26 sec) Ar-21.inp -20.9491533 OK ( 0.42 sec) H2O-7.inp -16.61131961 OK ( 0.31 sec) H2O-8.inp -16.81101121 OK ( 1.91 sec) H2O-9.inp -16.81101158 OK ( 1.08 sec) H2O-10.inp -16.81101158 OK ( 0.30 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.11 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 0.80 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 1.18 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 1.10 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 0.81 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 0.73 sec) H2O-bs_input.inp -17.13993294 OK ( 0.65 sec) H2O-broyden-1.inp -17.16150836 OK ( 1.49 sec) H2O-broyden-2.inp -17.16049548 OK ( 1.48 sec) H2O-inverse_up.inp -17.14017488 OK ( 1.02 sec) H2O-magnetic.inp - OK ( 0.60 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-1 (60 of 311) done in 26.66 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 1.02 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 1.29 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 1.17 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 0.98 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 0.72 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 0.80 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 0.87 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 0.66 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 0.74 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113 OK ( 1.05 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 1.00 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790061 OK ( 0.67 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 6.44 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 5.29 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 7.54 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 6.64 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 3.22 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-diag (61 of 311) done in 40.07 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 0.42 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 0.42 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.28 sec) H2_curvy-1.inp -27.80868729 OK ( 1.00 sec) H2_curvy-2.inp -27.80868729 OK ( 2.20 sec) H2_curvy-3.inp -27.80868729 OK ( 1.14 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 0.79 sec) H2O-ewindow-01.inp -17.17845907 OK ( 1.71 sec) H2O-dft-ecube.inp -51.49612315 OK ( 2.41 sec) H2O-dipole.inp 0.4862112 OK ( 1.85 sec) H2O-restart-write.inp -51.49612315 OK ( 1.82 sec) H2O-restart-read.inp -51.49612342 OK ( 0.98 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 1.37 sec) H2O-curvy-prop.inp -17.16392679 OK ( 1.82 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.44 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.49 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 0.47 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 0.65 sec) C_TRS4.inp -5.30865999 OK ( 6.01 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dm-ls-scf-3 (62 of 311) done in 26.28 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-hfx-ri-admm-2 hBN_gpw_pbe0.inp -8.627502655 OK ( 4.22 sec) LiH_gapw_pbex.inp -7.774042231 OK ( 6.84 sec) LiH_gpw_none.inp -5.383857048 OK ( 7.08 sec) hBN_gapw_lsd_stress.inp -12454.89248 OK ( 7.44 sec) diamond_admmp.inp -8.24488391 OK ( 5.00 sec) diamond_admms.inp -79.73800488 OK ( 6.22 sec) diamond_admmq.inp -50181.38767 OK ( 5.84 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-hfx-ri-admm-2 (63 of 311) done in 42.63 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 2.73 sec) h2o_f02.inp -17.10271326 OK ( 2.69 sec) h2o_f03.inp -17.00411158 OK ( 2.43 sec) h2o_f04.inp -17.04707452 OK ( 2.23 sec) h2o_f05.inp -17.24250916 OK ( 2.66 sec) h2o_f06.inp -17.24250916 OK ( 2.95 sec) h2o_f07.inp -17.23463664 OK ( 4.03 sec) h2o_f08a.inp -17.23033099 OK ( 4.37 sec) h2o_f08b.inp -17.23207214 OK ( 6.03 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 0.32 sec) water_xTB_virtual_shift.inp 0.236164 OK ( 11.64 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda-force (64 of 311) done in 42.07 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 1.16 sec) ch4-gapw-2.inp 333.015 OK ( 0.66 sec) ch4-gapw-3.inp 333.051 OK ( 1.10 sec) ch4-gapw-4.inp 333.493 OK ( 1.16 sec) ch4-gapw-5.inp 290.901 OK ( 0.80 sec) no-gapw-1.inp 1634.5 OK ( 2.26 sec) no-gapw-2.inp 13170.6 OK ( 0.99 sec) no-gapw-3.inp 13191.1 OK ( 1.30 sec) no-gapw-4.inp 333.318 OK ( 1.78 sec) no-gapw-5.inp 16350.1 OK ( 0.86 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 1.30 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 1.23 sec) no-gapw-1-distributed.inp 1634.62 OK ( 2.04 sec) no-gapw-1-replicated.inp 1586.56 OK ( 2.25 sec) w2_qmmm-1.inp 229.358 OK ( 1.28 sec) w2_qmmm-2.inp 230.058 OK ( 0.97 sec) w2_qmmm-3.inp 230.14 OK ( 0.76 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 0.67 sec) no-gapw-gpw-1.inp 1618.59 OK ( 0.61 sec) h2-gapw-1.inp 23.6339 OK ( 0.37 sec) ch3m-gapw-1.inp 424.976 OK ( 1.13 sec) ch3p-gapw-1.inp 692.084 OK ( 1.09 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-6 (65 of 311) done in 25.77 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 2.05 sec) H2O-ls-emd-ewindow.inp 2.23001754e-06 OK ( 1.71 sec) H2O-ls-emd-ngs.inp -17.05272806 OK ( 0.81 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 0.88 sec) H2O-ls-rtp.inp -17.08907733 OK ( 1.51 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 0.52 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 0.59 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 1.89 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 0.73 sec) emd-KG.inp -18.11820187 OK ( 1.28 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 1.00 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 0.94 sec) H2O-ls-emd-mixing.inp -17.08894042 OK ( 3.93 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 25.62 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ls-rtp (66 of 311) done in 43.45 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.61 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 3.61 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.07 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 0.88 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.63 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.48 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 0.98 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 3.41 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.73 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.41 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.27 sec) multipole_ch_dip.dbg_st.inp 1.3965e-08 OK ( 1.02 sec) multipole_ch_dip_qu.dbg_st.inp 3.6253e-08 OK ( 0.64 sec) multipole_ch_qu.dbg_st.inp 5.1364e-08 OK ( 0.70 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.27 sec) multipole_dip_qu.dbg_st.inp 3.2587e-08 OK ( 0.64 sec) multipole_dipole.dbg_st.inp 1.0661e-08 OK ( 0.99 sec) multipole_quadrupole.dbg_st.inp 5.7903e-08 OK ( 1.15 sec) water_charge_no_array.inp -0.0003964367484 OK ( 0.66 sec) water_charge_array.inp -0.0003964367484 OK ( 0.68 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.54 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.58 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 0.95 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 1.00 sec) argon_atprop.inp -0.2112299639 OK ( 0.64 sec) water_atprop_spme.inp 0.003747604587 OK ( 0.65 sec) water_atprop_pme.inp 0.003755557608 OK ( 1.38 sec) water_atprop_ewald.inp 0.003756647045 OK ( 0.49 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-1-4 (67 of 311) done in 29.06 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.37 sec) mol.inp -71.38319575 OK ( 7.47 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.27 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.24 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.13 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.19 sec) water_3_fdbg.inp -348.9415046 OK ( 0.94 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 0.81 sec) water_3_full.inp -12.81907199 OK ( 0.54 sec) water_3_full_num.inp -12.81907197 OK ( 0.61 sec) water_3_NOwalls.inp -12.79070273 OK ( 1.99 sec) water_3_walls.inp -12.77641355 OK ( 2.20 sec) water_3_walls_q.inp -12.78669775 OK ( 2.10 sec) zwitt.inp -33.63388758 OK ( 1.74 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 3.99 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 3.86 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 4.12 sec) mol_sph_cut.inp -70.70969683 OK ( 4.57 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/SE/regtest (68 of 311) done in 36.15 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 4.72 sec) h2o_polar.inp 16.63476914 OK ( 4.29 sec) h2o_pdip.inp 0.9610185618 OK ( 3.32 sec) h2o_periodic.inp 13.97414407 OK ( 4.01 sec) h2o_gga.inp 16.51424715 OK ( 8.10 sec) h2o_gapw.inp 17.06084534 OK ( 4.91 sec) h2o_gapw_xc.inp 17.06560589 OK ( 4.08 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-debug-1 (69 of 311) done in 33.43 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.085 OK ( 2.62 sec) O2-UKS-NMR-2.inp 681.487 OK ( 3.21 sec) O2-UKS-NMR-3.inp 681.338 OK ( 2.95 sec) O2-UKS-NMR-4.inp 714.19 OK ( 1.33 sec) O2-UKS-NMR-5.inp 681.472 OK ( 3.25 sec) O2-UKS-NMR-6.inp 681.472 OK ( 3.05 sec) O2-UKS-NMR-7.inp 681.278 OK ( 2.68 sec) O2-UKS-NMR-8.inp 681.472 OK ( 3.01 sec) O2-UKS-NMR-9.inp 681.335 OK ( 3.04 sec) O2-UKS-NMR-10.inp 681.529 OK ( 3.23 sec) O2-UKS-NMR-11.inp 681.551 OK ( 3.00 sec) O2-UKS-NMR-12.inp 683.736 OK ( 3.09 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-uks-1 (70 of 311) done in 34.44 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 0.55 sec) ch2o_geo.inp -7.846529425 OK ( 0.27 sec) ch2o_lsd.inp -7.196501824 OK ( 0.92 sec) ch2o_smear.inp -7.196501824 OK ( 0.79 sec) tmol.inp -41.90845661 OK ( 0.53 sec) h2.inp -1.034582236 OK ( 2.56 sec) h2_kab.inp -0.9981670761 OK ( 2.53 sec) h2o-md.inp -185.1438571 OK ( 6.60 sec) h2o_str.inp -5.765246732 OK ( 1.82 sec) h2o_strsym.inp - OK ( 1.23 sec) h2o-atprop.inp -185.162622 OK ( 4.89 sec) h2o-atprop0.inp -187.4549931 OK ( 0.83 sec) si_geo.inp -14.51194887 OK ( 1.17 sec) si_kp.inp -14.73191526 OK ( 10.91 sec) h2o_dimer.inp -11.54506384 OK ( 0.74 sec) ghost.inp -1.034582219 OK ( 0.46 sec) tcif.inp -27.71649843 OK ( 0.36 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-1 (71 of 311) done in 37.17 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 1.59 sec) H2O-trunc-auto.inp -75.99943505 OK ( 1.64 sec) H2O-coul-0.inp -76.02314791 OK ( 1.06 sec) H2O-trunc-auto-md.inp -75.23859767 OK ( 2.66 sec) CH3-trunc-auto.inp -39.13005531 OK ( 1.52 sec) CH3-trunc-1.inp -39.3611631 OK ( 2.08 sec) CH3-trunc-auto-md.inp -38.72643021 OK ( 3.83 sec) CH3-coul-0.inp -39.3991023 OK ( 1.65 sec) h2o-respa.inp -76.02310919 OK ( 7.85 sec) h2o-respa_restart.inp -76.02267217 OK ( 5.68 sec) H2O-id-auto.inp -88.00800459 OK ( 1.00 sec) graphene_periodic_XY.inp -77.25992466 OK ( 1.42 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-periodic (72 of 311) done in 31.98 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.24 sec) He_1.inp -1.399307797 OK ( 0.15 sec) He_2.inp -1.336212351 OK ( 0.15 sec) He_3.inp -1.416270865 OK ( 0.17 sec) He_5.inp -1.408879881 OK ( 0.14 sec) F_1.inp -24.17195477 OK ( 0.19 sec) F_2.inp -24.17195477 OK ( 0.21 sec) F_3.inp -24.17195477 OK ( 0.16 sec) F_4.inp -23.51779082 OK ( 0.16 sec) F_5.inp -23.43762368 OK ( 0.20 sec) U.inp -25598.25332 OK ( 2.14 sec) Ru.inp -15.95180662 OK ( 1.18 sec) Ru_basis.inp -15.95180662 OK ( 0.16 sec) Ru_conf.inp -15.98977747 OK ( 1.79 sec) atom_1.inp -0.4625068826 OK ( 0.17 sec) atom_2.inp -0.3568591391 OK ( 0.18 sec) atom_3.inp -0.4625068826 OK ( 0.14 sec) atom_4.inp -0.1465317301 OK ( 0.19 sec) atom_5.inp -0.4625068826 OK ( 0.15 sec) atom_c1.inp -0.460470116 OK ( 0.15 sec) atom_c2.inp -0.3486336494 OK ( 0.13 sec) atom_c3.inp -0.460470116 OK ( 0.14 sec) atom_c4.inp -0.03818239205 OK ( 0.13 sec) atom_c5.inp -0.460470116 OK ( 0.14 sec) slater_0.inp -2.847630187 OK ( 0.13 sec) slater_1.inp -526.292494 OK ( 0.13 sec) slater_2.inp -24.24303605 OK ( 0.25 sec) slater_3.inp -2.838751324 OK ( 0.13 sec) slater_4.inp 8.063992741 OK ( 0.15 sec) slater_5.inp 109583.1142 OK ( 0.14 sec) slater_6.inp 3762956.063 OK ( 0.17 sec) slater_7.inp -2.86165513 OK ( 0.54 sec) slater_8.inp -0.1875976021 OK ( 0.14 sec) slater_9.inp -525.7615444 OK ( 0.17 sec) slater_10.inp -2.84105821 OK ( 0.14 sec) Hg.inp -19601.62477 OK ( 1.19 sec) C.inp -37.7998718 OK ( 0.29 sec) C_ADMM.inp -37.7587218 OK ( 0.19 sec) C_tpss.inp -37.80143887 OK ( 0.30 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/ATOM/regtest-2 (73 of 311) done in 12.61 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-scalable-gw 01_G0W0_periodic_H2O.inp 9.855 OK ( 2.07 sec) 02_G0W0_IH_SOC_LDOS.inp:E_G0W0_direct_gap 17.813 OK ( 1.64 sec) 02_G0W0_IH_SOC_LDOS.inp:E_SCF_SOC_gap 11.344 OK ( 1.64 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_direct_gap 21.962 OK ( 3.11 sec) 03_G0W0_bandstructure_IH_chain.inp:E_G0W0_SOC_gap 21.678 OK ( 3.11 sec) 04_G0W0_SOC_TeH_chain_open_shell_kp_extrapol.inp 5.178 OK ( 1.91 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_direct_gap 5.178 OK ( 1.91 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_SCF_SOC_gap 0.306 OK ( 1.91 sec) 05_G0W0_SOC_TeH_chain_open_shell.inp:E_G0W0_SOC_gap 5.134 OK ( 1.91 sec) 06_G0W0_periodic_H2O_Hedin_shift.inp 10.417 OK ( 1.93 sec) 07_G0W0_periodic_H2Te_kp_sampling_SCF.inp 10.315 OK ( 11.13 sec) 08_G0W0_periodic_H2Te_kp_sampling_SCF_FREQ_MAX_FIT_10_eV.inp 10.78 OK ( 9.65 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-scalable-gw (74 of 311) done in 41.91 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349885 OK ( 2.82 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212145 OK ( 6.18 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 1.60 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 1.60 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 0.24 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 0.26 sec) CH2O_stda-dip.inp 0.0779158 OK ( 0.27 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 1.40 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 2.24 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 1.19 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 1.86 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 1.70 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 0.50 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 1.42 sec) water_xTB.inp 0.125917 OK ( 8.38 sec) water_xTBi_NTO.inp 0.125917 OK ( 9.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-stda (75 of 311) done in 40.81 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-5 JAC.inp -123.3535437 OK ( 7.30 sec) JAC_us.inp -123.3028415 OK ( 10.78 sec) JAC_gen.inp -125.3316819 OK ( 8.46 sec) arginine.inp 0.1094507244 OK ( 0.27 sec) arginine0.inp 0.1152673853 OK ( 0.29 sec) arginine_crossC.inp 0.1152673853 OK ( 0.23 sec) water_reord.inp 0.001837009433 OK ( 0.75 sec) phenobenz.inp 0.2187388483 OK ( 0.29 sec) liquid.inp -85.77479499 OK ( 1.08 sec) wat125.inp -2.014827862 OK ( 0.45 sec) wat125_Tanneal.inp 125.766658 OK ( 0.47 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.52 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.71 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.21 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.20 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.34 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.97 sec) acn-2.inp - OK ( 0.50 sec) H2OFe-5_75-2.inp - OK ( 0.61 sec) I3.inp 13.03987398 OK ( 0.26 sec) water_tip4p.inp -0.01113905294 OK ( 0.78 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-5 (76 of 311) done in 35.45 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.13 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.17 sec) 1He_PBE0.inp -2.894541926 OK ( 0.13 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.13 sec) 3He_PBE.inp -1.898978065 OK ( 0.16 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.12 sec) 3He_PBE0.inp -1.898189559 OK ( 0.13 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.16 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.15 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.14 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.17 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.13 sec) 1H2_PBE.inp -1.158884432 OK ( 5.87 sec) 3H2_PBE.inp -0.7952706724 OK ( 9.40 sec) 1H2_PBEsol.inp -1.140600615 OK ( 6.38 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 9.84 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-xc (77 of 311) done in 33.20 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.17 sec) O2.inp -23.35034419 OK ( 1.28 sec) H2O-3.inp -23.37414918 OK ( 3.99 sec) N3-rp_colvar.inp -270.2156344 OK ( 6.29 sec) Periclase.inp -44.9984819 OK ( 1.61 sec) Periclase_2.inp -42.82308227 OK ( 4.09 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 1.03 sec) LM-KSDO.inp -5270.281693 OK ( 2.78 sec) LM-KSDO-D.inp -5270.377102 OK ( 4.95 sec) SiO2.inp -2190.754856 OK ( 5.57 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-3-2 (78 of 311) done in 31.77 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 0.31 sec) N3-2.inp -29.65939373 OK ( 1.09 sec) N3-3.inp -29.49122674 OK ( 1.21 sec) N3-4.inp -29.2153556 OK ( 1.21 sec) N3-5.inp -29.50709985 OK ( 2.36 sec) N3-6.inp -29.4719005 OK ( 1.15 sec) N3-7.inp -29.3532816 OK ( 1.78 sec) N3-8.inp -27.52917559 OK ( 1.16 sec) N3-9.inp -29.51855179 OK ( 0.68 sec) N3-10.inp -29.76885497 OK ( 0.64 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 0.38 sec) H2O-sic-ad-2.inp -16.19214133 OK ( 0.49 sec) H-1.inp -0.4874805213 OK ( 0.32 sec) H-2.inp -0.4874758872 OK ( 0.30 sec) H2O-1.inp -15.4223921 OK ( 0.28 sec) H2O.inp -17.16150636 OK ( 0.72 sec) H2O-dist-1.inp -34.28553811 OK ( 0.43 sec) H2O-dist-2.inp -34.28553811 OK ( 0.42 sec) H2O-dist-3.inp -34.28553811 OK ( 0.40 sec) H2O-dist-4.inp -34.28553811 OK ( 0.40 sec) H2O-dist-8.inp -33.4701239 OK ( 0.24 sec) H2_trip.inp -0.7174062327 OK ( 0.54 sec) C-sic-1.inp -5.301453041 OK ( 1.09 sec) C-sic-2.inp -5.327605754 OK ( 0.75 sec) C_ot.inp -5.337464545 OK ( 0.40 sec) C_fermi.inp -5.341092846 OK ( 0.40 sec) Al_fermi.inp -8.172968387 OK ( 1.03 sec) H2O-plan-2.inp - OK ( 1.14 sec) H2O-plan-3.inp - OK ( 10.84 sec) H2O-broy.inp -15.92280593 OK ( 0.38 sec) H2O-dist-17.inp -33.4701239 OK ( 0.27 sec) CH4-1.inp -7.945068706 OK ( 4.06 sec) CH4-2.inp -7.945068706 OK ( 2.87 sec) CH4-3.inp -7.945068706 OK ( 1.99 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-2 (79 of 311) done in 41.75 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-gapw H2O_GAPW_1.inp 0.54888 OK ( 2.03 sec) H2O_GAPW_2.inp 0.590943 OK ( 2.81 sec) H2O_GAPW_3.inp 0.609312 OK ( 2.26 sec) H2O_GAPW_4.inp 0.619451 OK ( 2.03 sec) H2O_GAPW_5.inp 0.548873 OK ( 2.34 sec) H2O_GAPW_6.inp 0.609352 OK ( 2.60 sec) H2O_GAPW_XC_1.inp 0.619451 OK ( 5.52 sec) H2O_GAPW_XC_2.inp 0.812642 OK ( 6.08 sec) H2O_GAPW_XC_3.inp 0.845166 OK ( 2.72 sec) H2O_GAPW_XC_4.inp 0.845146 OK ( 2.29 sec) H2O_GAPW_1_triplet.inp 0.509622 OK ( 1.92 sec) Ne_GAPW_triplet.inp 1.6697 OK ( 1.44 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-gapw (80 of 311) done in 34.02 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 5.29 sec) helium-pbe-4A.inp -5.080595412 OK ( 6.10 sec) helium-pbe-5A.inp -5.082976664 OK ( 3.71 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 6.15 sec) furane-pbe-4A.inp -80.83277823 OK ( 17.05 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pod (81 of 311) done in 38.29 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.17 sec) H2OandI-dangchang.inp -2.649722647 OK ( 10.79 sec) deca_cg.inp -0.7108721183 OK ( 0.41 sec) deca_sc.inp -0.2527794713 OK ( 0.57 sec) ethanol_cg.inp -0.09237742877 OK ( 0.16 sec) ethanol_sc.inp -0.09237742877 OK ( 0.20 sec) nacl_cg.inp -160.3038542 OK ( 1.50 sec) nacl_sc.inp -160.3038542 OK ( 2.41 sec) quartz_cg.inp 11.09106256 OK ( 7.71 sec) quartz_sc.inp 11.09106257 OK ( 7.97 sec) flibe.inp -1.175120404 OK ( 0.24 sec) fli_small1.inp 1.310083444 OK ( 0.14 sec) fli_small2.inp -0.280532103 OK ( 0.15 sec) fli_small3.inp -0.2042610216 OK ( 0.13 sec) KCl.inp -24.17934865 OK ( 2.34 sec) H2O-dimer-dangchang-2.inp -0.007071494644 OK ( 0.17 sec) H2O-dimer-ref.inp - OK ( 0.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-pol (82 of 311) done in 35.20 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 1.80 sec) almo-no-deloc.inp -137.5573048 OK ( 1.58 sec) s-almo-no-deloc.inp -376.101217 OK ( 2.44 sec) s-almo-no-deloc-odd-ne.inp -115.2556113 OK ( 2.26 sec) FH-chain.inp -98.10832 OK ( 2.43 sec) ion-pair.inp -115.0062797 OK ( 16.47 sec) LiF.inp -127.5393195 OK ( 5.37 sec) zero-electron-frag.inp -98.72860526 OK ( 3.43 sec) matrix-iterate.inp -127.3791245 OK ( 5.69 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-2 (83 of 311) done in 41.46 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.34 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.38 sec) w512_pint_nose.inp 9.578071153 OK ( 1.31 sec) w512_pint_gle.inp -3.5646497 OK ( 1.16 sec) w512_pint_pile.inp 3.107998057 OK ( 2.50 sec) w512_pint_piglet.inp 218.9911465 OK ( 5.38 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 2.14 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 3.00 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 3.21 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.35 sec) he32_density.inp -2.141557593e-05 OK ( 2.70 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.23 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.18 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.34 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.37 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 1.25 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Pimd/regtest-2 (84 of 311) done in 24.87 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 1.37 sec) si8_kerker.inp -31.15224295 OK ( 1.38 sec) si8_pulay.inp -31.16058546 OK ( 1.42 sec) si8_broy.inp -31.14863008 OK ( 1.42 sec) si8_pulay_md.inp -31.16216175 OK ( 5.16 sec) si8_pulay_skip.inp -31.16145405 OK ( 2.36 sec) si8_pulay_reduce.inp -31.16058546 OK ( 1.37 sec) si8_pulay_restore.inp -31.16058546 OK ( 1.44 sec) si8_pulay_inverse.inp -31.16058546 OK ( 1.45 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 1.56 sec) si8_pulay_off.inp -31.16058546 OK ( 1.44 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 1.40 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 1.48 sec) si7c_kerker_test4.inp -32.89224024 OK ( 1.65 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 1.63 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 2.23 sec) si7c_broy_gapw.inp -32.75458171 OK ( 2.47 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 2.92 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 0.66 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 3.07 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-5 (85 of 311) done in 37.87 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.19 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.32 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.36 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.50 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.22 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.31 sec) al2o3.inp -281.4947998 OK ( 0.75 sec) al2o3-res.inp -281.5185543 OK ( 1.46 sec) nh3_4x6.inp -0.6090690347 OK ( 0.30 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.35 sec) nh3_dist.inp -0.6090687766 OK ( 0.34 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.36 sec) cu_eam_0.inp 0.165412608 OK ( 0.20 sec) cu_eam_1.inp -4.097149918 OK ( 0.22 sec) cu_eam_2.inp -4.096778366 OK ( 0.21 sec) cu_eam_3.inp -0.08911861109 OK ( 0.38 sec) NaCl.inp -75.42718738 OK ( 0.41 sec) NaCl-H2O.inp -8.480018753 OK ( 0.36 sec) water_2_TS.inp -0.000702308 OK ( 1.75 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.15 sec) argon.inp -0.0001787063 OK ( 0.15 sec) 2d_pot.inp -0.356547971 OK ( 0.16 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.30 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.32 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.16 sec) agpt.inp -2.920773279 OK ( 0.45 sec) flibe_nopol.inp 0.01126002809 OK ( 0.21 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.16 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.14 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.15 sec) ch4_no_dihedrals.inp 0.0003547017347 OK ( 0.14 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-3 (86 of 311) done in 15.48 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 0.53 sec) CO_xastpxfh.inp -92.34078808 OK ( 1.15 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 1.50 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 1.61 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 1.29 sec) H2O_gpw.inp -17.10774258 OK ( 1.67 sec) Ne-BP.inp -128.0434604 OK ( 0.85 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 1.39 sec) H2O_Onopaw.inp -17.10774258 OK ( 1.42 sec) H2O_allnopaw.inp -16.14000417 OK ( 4.24 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 0.28 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 0.87 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 0.88 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 0.81 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 1.41 sec) Fe.inp -1169.322616 OK ( 0.50 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 1.12 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 1.25 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 2.20 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-4 (87 of 311) done in 24.97 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 4.67 sec) h2o_f19.inp -16.67209151 OK ( 4.53 sec) h2o_f20.inp -16.67215318 OK ( 3.69 sec) h2o_f21.inp -17.01262005 OK ( 2.25 sec) h2o_f22.inp -17.13162782 OK ( 4.46 sec) h2o_f23.inp -17.19069235 OK ( 3.30 sec) h2o_f24.inp -17.19751729 OK ( 5.50 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda-force-3 (88 of 311) done in 28.40 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-grad-2 O2_dyn.inp -31.51914825 OK ( 3.55 sec) O2_dyn_mme.inp 0.505855755 OK ( 6.07 sec) CH_dyn_screen.inp -5.700357833 OK ( 5.01 sec) CH_dyn_screen_single_group.inp -5.700357833 OK ( 4.45 sec) MOM_MP2_geoopt.inp -13.96941728 OK ( 4.38 sec) H2O_MD_mme.inp -17.05680758 OK ( 6.66 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 4.38 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-grad-2 (89 of 311) done in 34.50 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 3.28 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 3.42 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 2.94 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.41 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 1.08 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.45 sec) H2_GP_pot_checkforces.inp - OK ( 2.31 sec) H2_GP_overlap_checkforces.inp - OK ( 4.25 sec) H2_GP_r12_checkforces.inp - OK ( 2.26 sec) H2_LAZY_checkforces.inp - OK ( 2.37 sec) H2_NN_r12_checkforces.inp - OK ( 2.91 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pao-4 (90 of 311) done in 25.67 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 0.68 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.70 sec) water_3_dist.inp -0.000146090953 OK ( 0.71 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.28 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.71 sec) ethene.inp 0.003001931812 OK ( 0.25 sec) butane.inp 0.04659131174 OK ( 0.54 sec) deca_ala.inp -1.036150905 OK ( 0.30 sec) deca_ala2.inp -1.036144564 OK ( 0.29 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.38 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.23 sec) deca_ala3.inp -1.036150905 OK ( 0.26 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.30 sec) deca_ala4.inp -1.041881139 OK ( 0.34 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.30 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.42 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.24 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.25 sec) deca_ala5.inp -0.9626461164 OK ( 0.38 sec) h2po4.inp -7.93833783 OK ( 0.79 sec) multi_psf.inp -3.795124601 OK ( 1.48 sec) multi_frag.inp -4.17322869 OK ( 2.18 sec) multi_frag_check.inp -4.17322869 OK ( 1.74 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.19 sec) water_intern.inp 0.003267090217 OK ( 0.16 sec) argon_msst.inp 400.6214697 OK ( 0.19 sec) argon_msst_damped.inp 393.9878894 OK ( 0.18 sec) h2.inp 0.0031286159 OK ( 0.14 sec) h2_parse.inp 0.0031286159 OK ( 0.18 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-1-2 (91 of 311) done in 14.80 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 2.09 sec) H2O-hfx-identity.inp -76.00818469 OK ( 2.51 sec) H2O-hfx-periodic-ri-truncated.inp -67.51965939 OK ( 6.27 sec) H2O-hybrid-b3lyp.inp -76.29352168 OK ( 0.88 sec) CH-hfx-ri-mo.inp -38.20089451 OK ( 0.80 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 1.99 sec) CH3-ADMM.inp -7.400248402 OK ( 5.01 sec) CH3-hfx-converged.inp -7.2131721 OK ( 7.86 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 16.80 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-ri (92 of 311) done in 44.21 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 14.27 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 8.73 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 5.39 sec) H2O_dbl_cstr_otcg.inp -17.21986589 OK ( 8.37 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-2-1 (93 of 311) done in 36.77 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 1.41 sec) G0W0_H2O_PBE0_ADMM.inp -17.08840479 OK ( 1.95 sec) G0W0_H2O_PBE_ADMM.inp -17.11063526 OK ( 1.35 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 1.58 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10256598 OK ( 3.62 sec) evGW_OH_PBE.inp -16.41492052 OK ( 2.48 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 1.41 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 4.14 sec) G0W0_H2O_PBE_pade.inp 16.2212 OK ( 1.16 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 2.71 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 1.49 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 1.60 sec) G0W0_H2O_PBE0_Hedin_shift.inp 16.8059 OK ( 1.89 sec) evGW0_H2O_PBE_set_sc_flag.inp 16.5546 OK ( 1.02 sec) evGW_H2O_PBE_set_sc_flag.inp 17.0863 OK ( 1.09 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gw (94 of 311) done in 28.91 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 1.22 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 1.16 sec) H2O-NMR-2.inp 60.5387 OK ( 1.27 sec) H2O-NMR-3.inp 60.4205 OK ( 1.34 sec) H2O-NMR-4.inp 75.1661 OK ( 1.15 sec) H2O-NMR-5.inp 60.5387 OK ( 1.41 sec) H2O-NMR-6.inp 60.5387 OK ( 1.52 sec) H2O-NMR-7.inp 60.5916 OK ( 1.30 sec) H2O-NMR-8.inp 60.5387 OK ( 1.64 sec) H2O-NMR-9.inp 60.4205 OK ( 1.53 sec) H2O-NMR-10.inp 60.5916 OK ( 1.26 sec) H2O-NMR-11.inp 60.5387 OK ( 1.63 sec) H2O-NMR-12.inp 60.6583 OK ( 1.36 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 1.40 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 4.94 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-1 (95 of 311) done in 24.14 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 0.55 sec) h2o-gapw-1.inp 458.213 OK ( 1.11 sec) ch4-gapw-1.inp 332.896 OK ( 1.18 sec) o2-gapw-uks-1.inp 754.575 OK ( 2.94 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 0.40 sec) c2h2_list-1.inp 287.95 OK ( 1.61 sec) no_list-1.inp 539.19 OK ( 2.39 sec) h2o-no2-selected-states-1.inp 431.543 OK ( 2.69 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 3.36 sec) w2_3-selected-states-1.inp 364.094 OK ( 1.74 sec) w2_3-selected-states-2.inp 1698.09 OK ( 1.04 sec) ch4-gapw-restart-1.inp 332.896 OK ( 1.32 sec) o2-gapw-uks-restart-1.inp 754.575 OK ( 3.12 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-4 (96 of 311) done in 23.46 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.29 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.38 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.30 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.20 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.21 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.20 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.25 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.18 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.36 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.24 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.36 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.19 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.20 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.34 sec) water_IPBV.inp -7.744266186 OK ( 0.79 sec) water_IPBV_flex.inp -6.428099992 OK ( 0.80 sec) sod.inp 11.94215043 OK ( 0.34 sec) sod2.inp 11.94215043 OK ( 0.27 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 0.64 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 0.67 sec) nacl_wat.inp -9.110296224 OK ( 1.49 sec) H2O-ST_debug.inp 1.982832e-06 OK ( 2.47 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.27 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.35 sec) H2O_cs_intra_debug.inp:M054 3.88501576e-18 OK ( 2.60 sec) H2O_cs_intra_debug.inp:M082 1.57e-06 OK ( 2.60 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.61 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-2 (97 of 311) done in 17.60 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 3.39 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 3.51 sec) RI_RPA_CH3.inp -7.415612316 OK ( 4.77 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 3.49 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 1.68 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 3.90 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 3.74 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 5.91 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 2.13 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 4.25 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 3.14 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-rpa (98 of 311) done in 39.92 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/MC/regtest MC_QS.inp -51.34794469 OK ( 0.91 sec) MC_QS_restart.inp -51.34909 OK ( 1.07 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.32 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.40 sec) GEMC_swap_box1.inp 0.558722 OK ( 2.29 sec) canonical.inp 0.55333815 OK ( 0.20 sec) canonical_bias.inp 0.38566238 OK ( 0.40 sec) virial.inp -723.498 OK ( 0.47 sec) hmc.inp -2.49775342 OK ( 10.63 sec) MC_QS_cluster.inp -123.5071437 OK ( 20.11 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/MC/regtest (99 of 311) done in 38.81 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.16010485 OK ( 2.44 sec) Cubic_RPA_H2O_check_filtering.inp -17.16010484 OK ( 2.31 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932 OK ( 1.80 sec) Cubic_RPA_CH3.inp -7.414901056 OK ( 3.68 sec) Cubic_RPA_H2O_standard_svd.inp -17.16010485 OK ( 2.55 sec) RPA_kpoints_H2O.inp -17.38389009 OK ( 1.54 sec) RPA_kpoints_H2O_batched.inp -17.38389011 OK ( 2.45 sec) Cubic_RPA_H2O_admm.inp -17.14706579 OK ( 3.72 sec) Cubic_RPA_CH3_ri-hfx.inp -7.414775788 OK ( 3.81 sec) Cubic_RPA_H2O_ri-hfx.inp -17.15986502 OK ( 2.72 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rpa-cubic-scaling (100 of 311) done in 27.02 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-as-2 h2_gpw_nostore.inp:E_total -1.12622646 OK ( 2.23 sec) h2_gpw_nostore.inp:M092 4.08481739 OK ( 2.23 sec) h2_gpw_ht.inp:E_total -1.12622646 OK ( 2.02 sec) h2_gpw_ht.inp:M092 4.08599253 OK ( 2.02 sec) h2_gpw_ht_nostore.inp:E_total -1.12622646 OK ( 2.08 sec) h2_gpw_ht_nostore.inp:M092 4.08599253 OK ( 2.08 sec) h2_gpw_nostore_group.inp:E_total -1.12622646 OK ( 2.68 sec) h2_gpw_nostore_group.inp:M092 4.08481739 OK ( 2.68 sec) h2_gpw_ht_group.inp:E_total -1.12622646 OK ( 2.20 sec) h2_gpw_ht_group.inp:M092 4.08599253 OK ( 2.20 sec) h2_gpw_ht_nostore_group.inp:E_total -1.12622646 OK ( 2.06 sec) h2_gpw_ht_nostore_group.inp:M092 4.08599253 OK ( 2.06 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-as-2 (101 of 311) done in 26.54 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-grad-solvers H2O_grad_cg.inp -16.99004974 OK ( 5.45 sec) H2O_grad_sd.inp -16.99004944 OK ( 6.17 sec) H2O_grad_pr.inp -16.99004924 OK ( 5.86 sec) H2O_grad_richardson.inp -16.99005085 OK ( 6.71 sec) H2O_grad_cg_enforce.inp -16.99004974 OK ( 6.54 sec) H2O_grad_cg_recalc.inp -16.99004937 OK ( 6.84 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-grad-solvers (102 of 311) done in 37.57 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 1.91 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 1.62 sec) H2O-field.inp - OK ( 2.83 sec) H2O-field-lsd.inp -5.769592333 OK ( 0.66 sec) HF-field.inp -5.701622778 OK ( 0.98 sec) HF-field-gopt.inp -5.655931833 OK ( 1.77 sec) HF-field-debug.inp - OK ( 5.01 sec) HF-dfilter-debug.inp - OK ( 2.99 sec) HF-dfield-gopt.inp -5.660658889 OK ( 1.34 sec) HF-dfield.inp -5.660522424 OK ( 0.57 sec) HF-dfield-debug.inp - OK ( 2.86 sec) HF-loc-field.inp -5.652863033 OK ( 0.22 sec) HF-loc-field-gopt.inp -5.657915028 OK ( 0.95 sec) HF-loc-field-debug.inp - OK ( 0.89 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-2 (103 of 311) done in 24.58 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 0.67 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.23 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 0.79 sec) H2-rtp_CN.inp -0.9022396834 OK ( 0.73 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 0.80 sec) H2-emd_restart.inp -0.9022400194 OK ( 0.78 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 0.49 sec) H2-rtp_restart.inp -0.9022396835 OK ( 0.75 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.43 sec) H2-rtp-efield.inp -0.8312583089 OK ( 1.32 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 1.24 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 0.65 sec) H2-emd-efield.inp -0.8760125223 OK ( 1.35 sec) H2-emd-efield-ramp.inp -0.8704554332 OK ( 1.05 sec) H2-emd-efield-custom.inp -0.8805787785 OK ( 1.08 sec) H2-rtp_ETRS_ARNOLDI.inp -0.8805676355 OK ( 0.74 sec) H2-emd_ETRS_ARNOLDI.inp -17.08579286 OK ( 1.94 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 2.04 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-2 (104 of 311) done in 18.07 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 2.12 sec) h2o-2.inp -75.93978939 OK ( 2.18 sec) h2o-3.inp -75.94409356 OK ( 7.10 sec) h2o-4.inp -75.95928404 OK ( 7.92 sec) h2o-5.inp -75.51398967 OK ( 7.29 sec) Hg_rel.inp -19596.66536 OK ( 12.56 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rel (105 of 311) done in 39.17 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 8.00 sec) Ar_mixed_planar.inp -21.07446762 OK ( 7.80 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.46 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 5.30 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446805 OK ( 14.11 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-1-3 (106 of 311) done in 36.67 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 53.83 sec) tyrosine_NVT.inp -481.7160599 OK ( 12.60 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/SE/regtest-force-mixing (107 of 311) done in 66.42 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 3.41 sec) c_2.inp -45.68042106 OK ( 7.55 sec) c_3.inp -45.66762356 OK ( 4.88 sec) c_4.inp -45.66762356 OK ( 4.73 sec) c_5.inp -46.02680479 OK ( 2.84 sec) c_6.inp -45.65758014 OK ( 3.10 sec) c_gapw.inp -302.0626071 OK ( 6.11 sec) c_gapwxc.inp -45.66746891 OK ( 5.75 sec) cn_1.inp -49.27303753 OK ( 5.84 sec) c_dos.inp -45.65703654 OK ( 5.53 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-1 (108 of 311) done in 49.74 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 0.34 sec) CO_xastphh.inp -100.2517107 OK ( 0.48 sec) CO_xastphh_r.inp -90.51322995 OK ( 0.88 sec) CO_xastpfh.inp -79.09997117 OK ( 1.14 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 7.27 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 1.97 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 3.33 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 2.42 sec) c8_broy_gapw_all.inp -303.719427 OK ( 0.84 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 2.71 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 1.54 sec) CO_xastpflex.inp -104.7756481 OK ( 3.22 sec) CO_xastpflex_c0.3l0.7.inp -96.35064324 OK ( 0.72 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 0.74 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-1 (109 of 311) done in 27.59 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 4.96 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 8.62 sec) almo-md-no-aspc.inp -136.4734843 OK ( 2.89 sec) xalmo-scf-md.inp -136.7055993 OK ( 5.46 sec) almo-md.inp -136.6225825 OK ( 3.26 sec) almo-md-wannier.inp -136.473479 OK ( 2.04 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-md (110 of 311) done in 27.25 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-lvlshift c2h2-gpw-inverse.inp:E_total -12.47387109 OK ( 4.28 sec) c2h2-gpw-inverse.inp:E_gap_DFT_2 0.261219 OK ( 4.28 sec) c2h2-gpw-off.inp:E_total -12.47387109 OK ( 4.51 sec) c2h2-gpw-off.inp:E_gap_DFT_2 0.261219 OK ( 4.51 sec) c2h2-gpw-off_svd.inp:E_total -12.3631507 OK ( 8.13 sec) c2h2-gpw-off_svd.inp:E_gap_DFT_2 0.299207 OK ( 8.13 sec) c2h2-gpw-reduce.inp:E_total -12.47387109 OK ( 3.77 sec) c2h2-gpw-reduce.inp:E_gap_DFT_2 0.261219 OK ( 3.77 sec) c2h2-gpw-restore.inp:E_total -12.47387109 OK ( 4.05 sec) c2h2-gpw-restore.inp:E_gap_DFT_2 0.261219 OK ( 4.05 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-lvlshift (111 of 311) done in 49.49 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-hfx-ri-admm hBN_gapw_lsd.inp -12.02609528 OK ( 6.01 sec) hBN_gpw_pbe0.inp -11.41968066 OK ( 2.55 sec) LiH_gapw_pbex.inp -7.64612134 OK ( 5.81 sec) LiH_gpw_none.inp -6.189964615 OK ( 2.78 sec) diamond_admmp.inp -9.59706699 OK ( 7.09 sec) diamond_admmq.inp -10.06148326 OK ( 7.04 sec) diamond_admms.inp -79.26273916 OK ( 8.45 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-hfx-ri-admm (112 of 311) done in 39.74 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 11.71 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 15.04 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 6.99 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-2-2 (113 of 311) done in 33.75 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.19 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.30 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 3.64 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 3.56 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 4.06 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.20 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.31 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.21 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.21 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.22 sec) he32_only.inp -2.141557593e-05 OK ( 2.68 sec) he32_only_restart.inp -1.437723666e-05 OK ( 2.32 sec) water-in-helium.inp 0.001071754682 OK ( 2.62 sec) water-in-helium-restart.inp 0.001071612015 OK ( 2.16 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 2.10 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 1.05 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 0.78 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Pimd/regtest-1 (114 of 311) done in 26.61 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.28 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.45 sec) H+.inp 0.016349648 OK ( 0.45 sec) ef.inp 0.0002374429735 OK ( 0.13 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.28 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.19 sec) multipole_charge.inp -15.28764244 OK ( 0.21 sec) multipole_charge_check.inp -15.28764165 OK ( 0.17 sec) multipole_charge2.inp 6.59667401 OK ( 0.14 sec) multipole_charge3.inp 2.73306025 OK ( 0.16 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.19 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.14 sec) multipole_dipole.inp -0.01081858895 OK ( 0.12 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.15 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.13 sec) multipole_zero.inp 0.1138900356 OK ( 0.15 sec) deca_ala_include.inp -1.036150905 OK ( 0.34 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 0.84 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.86 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.69 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.62 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.54 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 3.71 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 2.00 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.26 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 1.27 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.26 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-1-3 (115 of 311) done in 16.76 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 0.75 sec) extrap-2.inp -34.29743947 OK ( 0.81 sec) extrap-3.inp -34.29743947 OK ( 0.84 sec) extrap-4.inp -34.29743962 OK ( 1.24 sec) extrap-5.inp -34.29743947 OK ( 0.85 sec) extrap-6.inp -34.2974397 OK ( 0.64 sec) extrap-7.inp -34.29743936 OK ( 1.27 sec) extrap-8.inp -34.29743792 OK ( 0.73 sec) extrap-9.inp -34.29743943 OK ( 0.85 sec) extrap-10.inp -34.29743947 OK ( 0.82 sec) extrap-1-far.inp -34.03789069 OK ( 0.69 sec) extrap-2-far.inp -34.03789067 OK ( 0.64 sec) extrap-3-far.inp -34.03789067 OK ( 0.56 sec) extrap-4-far.inp -34.03789067 OK ( 0.70 sec) extrap-5-far.inp -34.03789067 OK ( 0.73 sec) extrap-6-far.inp -34.03789056 OK ( 0.73 sec) extrap-7-far.inp -34.03789065 OK ( 0.89 sec) extrap-8-far.inp -34.03789067 OK ( 0.94 sec) extrap-9-far.inp -34.03789088 OK ( 1.09 sec) extrap-10-far.inp -34.03789067 OK ( 0.87 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-md-extrap (116 of 311) done in 16.65 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-qps-2 H2O-ADMMP-GAPW_force.inp - OK ( 7.74 sec) H2O-ADMMQ-OPTX_geopt.inp -16.88367438 OK ( 3.92 sec) H2O-ADMMS-HYB_stress.inp 21234.33998 OK ( 3.58 sec) O2-ADMMP-HYB_geopt.inp -31.76841059 OK ( 2.56 sec) O2-ADMMQ-GAPW_stress.inp 26891.45757 OK ( 5.03 sec) O2-ADMMS-OPTX_force.inp - OK ( 5.95 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-qps-2 (117 of 311) done in 28.78 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.400420565 OK ( 5.36 sec) CH3-BP-MO_NO_DIAG.inp -7.400420565 OK ( 4.75 sec) CH3-BP-NONE.inp -7.397722021 OK ( 5.39 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 3.50 sec) CH3-BP-NO_CORR_GPW.inp -7.429841954 OK ( 3.88 sec) CH3-BP-NO_CORR_GAPW.inp -39.16560942 OK ( 5.09 sec) H2O-admm-emd.inp -16.8569938 OK ( 4.25 sec) H2-admm-rtp.inp -0.7637960793 OK ( 4.84 sec) H2-admm-rtp_restart.inp -0.7637960807 OK ( 3.46 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-1 (118 of 311) done in 40.53 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.26 sec) h2o_rtp.inp -5.765391523 OK ( 2.75 sec) h2o_emd.inp -5.766214835 OK ( 1.55 sec) si8_wan.inp -14.36588819 OK ( 1.22 sec) si_kp.inp -14.73033123 OK ( 1.78 sec) tmol.inp -41.90845661 OK ( 0.45 sec) ch2o.inp -7.844565703 OK ( 0.23 sec) ch2o_print.inp -7.844565703 OK ( 0.25 sec) ch2o_cube.inp -7.844565703 OK ( 0.44 sec) ch2o_dens.inp -7.844565703 OK ( 0.75 sec) ch2o_loc.inp -13.55045388 OK ( 0.63 sec) ch2o_mos.inp -7.844565703 OK ( 0.41 sec) si_print.inp -14.73033123 OK ( 1.60 sec) si_band.inp -14.73033123 OK ( 1.60 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.31 sec) graphite-stm.inp -7.914032283 OK ( 1.48 sec) si_dos.inp -14.73033123 OK ( 1.93 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-3 (119 of 311) done in 17.66 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.26 sec) metadyn2.inp -0.001467269462 OK ( 0.27 sec) metadyn3.inp -0.004655413968 OK ( 0.33 sec) metadyn4.inp -0.004664340983 OK ( 0.30 sec) metadyn5.inp 0.002608156579 OK ( 0.30 sec) metadyn6.inp -0.0001905990685 OK ( 0.30 sec) metadyn7.inp -0.0003393490556 OK ( 0.29 sec) metadyn8.inp 0.009809400932 OK ( 0.30 sec) fixed_points.inp 17.20019987 OK ( 0.12 sec) mtd_test0.inp -0.007528444529 OK ( 3.22 sec) mtd_test0_hill.inp -0.008277939535 OK ( 3.04 sec) mtd_test0_cuthill.inp -0.008761486349 OK ( 3.04 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 3.31 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 3.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-15 (120 of 311) done in 18.23 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 0.54 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.36 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 0.45 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 0.75 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 0.54 sec) C4H10-qmmm-gauss-5.inp -14.28544754 OK ( 0.65 sec) C4H10-qmmm-gauss-6.inp -14.31222248 OK ( 0.65 sec) C4H10-qmmm-gauss-7.inp -14.81644226 OK ( 0.74 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 0.43 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 0.50 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 0.85 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 0.95 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 0.93 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 0.87 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.93 sec) constr.inp -28.23141514 OK ( 1.41 sec) C4H10-qmmm-gauss-12.inp -14.31222248 OK ( 0.69 sec) constr_hb_mm.inp -30.72831524 OK ( 1.08 sec) constr_hb_qm.inp -30.55019252 OK ( 1.25 sec) water_3_dist.inp -17.13144098 OK ( 0.65 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-3 (121 of 311) done in 15.21 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-LnPP2 cecl3.inp -77.44297796 OK ( 3.33 sec) prcl3.inp -78.92550303 OK ( 3.04 sec) ndcl3.inp -79.61434159 OK ( 3.08 sec) pmcl3.inp -80.14637339 OK ( 2.92 sec) smcl3.inp -80.74736186 OK ( 2.88 sec) eucl3.inp -81.47473679 OK ( 3.21 sec) gdcl3.inp -82.15217827 OK ( 3.00 sec) tbcl3.inp -82.76605346 OK ( 2.74 sec) dycl3.inp -83.42657165 OK ( 3.01 sec) hocl3.inp -84.08297419 OK ( 2.82 sec) ercl3.inp -84.75000682 OK ( 2.54 sec) tmcl3.inp -85.16789203 OK ( 2.99 sec) ybcl3.inp -85.88678285 OK ( 3.03 sec) lucl3.inp -86.49631414 OK ( 3.03 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-LnPP2 (122 of 311) done in 41.61 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 0.83 sec) base2.inp -4.08612338 OK ( 2.02 sec) base3.inp -4.085204604 OK ( 2.02 sec) str1.inp -4.086129009 OK ( 3.07 sec) str2.inp -32.67545045 OK ( 9.02 sec) str3.inp -4.085216098 OK ( 6.83 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-scc-2 (123 of 311) done in 23.79 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-grid simple_non-ortho_grid_auto.inp -20.1877269 OK ( 0.28 sec) simple_non-ortho_grid_validate.inp -20.1877269 OK ( 0.37 sec) simple_non-ortho_grid_ref.inp -20.1877269 OK ( 0.28 sec) simple_non-ortho_grid_cpu.inp -20.1877269 OK ( 0.28 sec) simple_non-ortho_grid_dgemm.inp -20.2165789 OK ( 0.51 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 0.49 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.49 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.47 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 0.59 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.53 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 3.00 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 2.80 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 4.35 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 2.37 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 2.34 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 2.62 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-grid (124 of 311) done in 21.76 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 2.62 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07863706 OK ( 3.11 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07863653 OK ( 3.02 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07863706 OK ( 2.96 sec) MD-1.inp -8.09070543 OK ( 8.64 sec) MD-2_OT.inp -8.088176633 OK ( 10.35 sec) MD-2_no_OT.inp -8.088175947 OK ( 6.59 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-4 (125 of 311) done in 37.30 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.17 sec) ch2o-2.inp -5.821590614 OK ( 0.22 sec) ch2o-3.inp -5.813734135 OK ( 0.20 sec) ch2o-r.inp -5.813734135 OK ( 0.27 sec) h2-1.inp -0.7087556536 OK ( 0.15 sec) h2-2.inp -0.7087556536 OK ( 0.21 sec) h2-3.inp -0.7087556536 OK ( 0.18 sec) h2-4.inp -0.7104295297 OK ( 0.18 sec) h2o-32_1.inp -131.0863694 OK ( 0.52 sec) h2o-32_2.inp -131.0799969 OK ( 0.52 sec) h2o-32_3.inp -131.0752091 OK ( 0.39 sec) h2o-32_4.inp -131.0752091 OK ( 1.73 sec) MoS.inp -2.996161829 OK ( 0.33 sec) n2.inp -4.865607296 OK ( 0.19 sec) s2.inp -4.837318087 OK ( 0.23 sec) ch2o_atprop.inp -5.812814203 OK ( 0.19 sec) MoS_atprop.inp -2.996161829 OK ( 0.41 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.62 sec) co2_1.inp -8.555862466 OK ( 0.35 sec) co2_2.inp -8.555862466 OK ( 0.17 sec) co2_3.inp -8.555862466 OK ( 0.16 sec) si_kp1.inp -10.06358203 OK ( 0.43 sec) si_kp2.inp - OK ( 3.93 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-nonscc (126 of 311) done in 11.75 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599472 OK ( 4.89 sec) 2H2O_dpa_2.inp -34.3859462 OK ( 4.58 sec) 2H2O_dpa_3.inp -34.3855584 OK ( 5.34 sec) 2H2O_dpa_4.inp -34.32111675 OK ( 4.30 sec) 2H2O_dpa_5.inp -34.38555838 OK ( 7.12 sec) 2H2O_dpa_6.inp -34.32111688 OK ( 6.33 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-lrigpw-2 (127 of 311) done in 32.56 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-stress H2O_stress_an.inp -5255.561652 OK ( 2.55 sec) H2O_stress_numdiag_mme.inp 771.5862503 OK ( 5.79 sec) H2_stress_num.inp -31570.87759 OK ( 5.68 sec) H2_stress_num_mme.inp -11000.39785 OK ( 6.71 sec) CH3_stress_an.inp 166390.2172 OK ( 6.47 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-stress (128 of 311) done in 27.20 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 2.98 sec) h2o_f10.inp -16.66860074 OK ( 3.55 sec) h2o_f10b.inp -17.00363265 OK ( 2.71 sec) h2o_f10c.inp -17.1129058 OK ( 3.30 sec) h2o_f11.inp -17.23630807 OK ( 8.05 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda-force-2 (129 of 311) done in 20.58 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ecp-2 ICl_lanl2dz_gpw.inp - OK ( 9.11 sec) Rn_stuttgart_gapw.inp 3564.703767 OK ( 13.35 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ecp-2 (130 of 311) done in 22.46 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 5.00 sec) ch2o_t2.inp 0.241729 OK ( 7.36 sec) ch2o_t3.inp 0.182932 OK ( 3.34 sec) ch2o_t4.inp 0.241502 OK ( 2.95 sec) h2o_fxc_lda.inp 0.599836 OK ( 0.77 sec) h2o_fxc_pade.inp 0.599826 OK ( 0.76 sec) h2o_fxc_gga.inp 0.789552 OK ( 1.63 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-3 (131 of 311) done in 21.81 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.600232 OK ( 0.52 sec) H2O_tddfpt-t-1.inp 0.289055 OK ( 0.43 sec) NO_tddfpt-s-1.inp 0.319837 OK ( 2.53 sec) NO_tddfpt-t-1.inp 0.324319 OK ( 2.29 sec) H2O_tddfpt-s-2.inp 0.54339 OK ( 0.51 sec) H2O_tddfpt-t-2.inp 0.548605 OK ( 0.62 sec) NO_tddfpt-t-2.inp 0.340342 OK ( 2.68 sec) H2O_tddfpt-s-3.inp 0.54339 OK ( 0.50 sec) H2O_tddfpt-t-3.inp 0.57903 OK ( 0.56 sec) NO_tddfpt-s-3.inp 0.326331 OK ( 1.83 sec) NO_tddfpt-t-3.inp 0.340342 OK ( 2.74 sec) H2O_tddfpt_NTO.inp 0.542432 OK ( 0.96 sec) H2O_tddfpt_NTO_slist.inp 0.542432 OK ( 0.75 sec) H2O_tddfpt_NTO_restart.inp 0.542432 OK ( 0.78 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt (132 of 311) done in 17.71 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 3.41 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 3.29 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 4.39 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 3.84 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96532 OK ( 5.06 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96611 OK ( 4.63 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 3.53 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-2 (133 of 311) done in 28.14 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 1.08 sec) H2-big-2.inp -27.80842206 OK ( 1.46 sec) H2-big-3.inp -27.8085864 OK ( 1.00 sec) H2-big-4.inp -27.80850517 OK ( 0.93 sec) H2-big-5.inp -18.23364515 OK ( 0.50 sec) H2-big-6.inp -18.23364515 OK ( 0.41 sec) H2-big-7.inp -27.80842206 OK ( 1.28 sec) H2-big-8.inp -27.80842206 OK ( 3.07 sec) H2-big-9.inp -27.80839564 OK ( 0.93 sec) H2-big-10.inp -27.86156891 OK ( 3.02 sec) H2-big-11.inp -27.86158941 OK ( 5.07 sec) H2-big-12.inp -27.80842206 OK ( 1.05 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 1.18 sec) H2-big-nimages.inp -27.80842206 OK ( 1.09 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.36 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 0.79 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.30 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dm-ls-scf-1 (134 of 311) done in 23.49 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-lsroks O2.inp -31.53474099 OK ( 1.56 sec) O2_pbe0.inp -31.94953055 OK ( 12.25 sec) ch2o_rs.inp -22.58437139 OK ( 11.21 sec) ch2o_hf.inp -22.08546388 OK ( 8.76 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-lsroks (135 of 311) done in 33.77 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.20 sec) wat_freq_norot.inp 1736.710173 OK ( 0.22 sec) wat_freq_freeze.inp -37.593284 OK ( 0.16 sec) wat_mode_sel.inp - OK ( 0.20 sec) wat_mode_sel_range.inp - OK ( 0.16 sec) wat_md_vib_init.inp 167.18234 OK ( 0.16 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.35 sec) N3dye_geoopt.inp 0.5616272352 OK ( 9.92 sec) N3dye_vib_bfgs.inp 1505.255661 OK ( 1.90 sec) N3dye_vib_bfgs2.inp 1721.151828 OK ( 0.90 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.04 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.06 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.77 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.28 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-5-vib (136 of 311) done in 17.60 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 5.09 sec) H2-block-02.inp -5.925851044 OK ( 4.61 sec) H2-block-03.inp -5.925851044 OK ( 4.87 sec) H2-block-04.inp -5.925851044 OK ( 4.92 sec) H2-block-05.inp -6.057724554 OK ( 1.69 sec) H2-block-06.inp -5.799431944 OK ( 9.07 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-block (137 of 311) done in 30.26 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 4.66 sec) Al2O3.inp -202.4557038 OK ( 2.75 sec) gly_noangvel.inp -49.65419017 OK ( 2.05 sec) Co_complex.inp -142.3067892 OK ( 1.82 sec) N3_rp_md.inp -270.16556 OK ( 11.25 sec) N3_dp_md.inp -270.1656937 OK ( 12.91 sec) N3_rp_dp_md.inp -270.165613 OK ( 14.67 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-3-4 (138 of 311) done in 50.11 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 3.22 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 3.73 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 8.68 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 9.47 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.00 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.20 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 2.58 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-1-1 (139 of 311) done in 29.87 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 3.72 sec) h2o_f13.inp -5.768600886 OK ( 3.71 sec) h2o_f14.inp -5.768600886 OK ( 3.97 sec) h2o_f18.inp -5.769593107 OK ( 4.22 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-stda-force (140 of 311) done in 15.62 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/DFTB/regtest wdim_scc.inp -4.071762227 OK ( 0.18 sec) wdim_nonscc.inp -4.103196492 OK ( 0.23 sec) wdimmc_scc.inp -4.073207387 OK ( 0.18 sec) wdimmc_nonscc.inp -4.104297786 OK ( 0.24 sec) epc_1.inp -4.071784049 OK ( 0.28 sec) epc_2.inp -4.071742011 OK ( 0.41 sec) epc_3.inp -4.103221098 OK ( 0.32 sec) epc_4.inp -4.071792194 OK ( 0.22 sec) fdeb_1.inp - OK ( 1.03 sec) fdeb_2.inp - OK ( 1.33 sec) fdeb_3.inp - OK ( 0.43 sec) fdeb_4.inp - OK ( 1.73 sec) fdeb_5.inp - OK ( 0.73 sec) fdeb_6.inp - OK ( 1.86 sec) fdeb_7.inp - OK ( 2.98 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/DFTB/regtest (141 of 311) done in 12.16 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 6.68 sec) h2o_lri02_es_and_gs.inp 0.942156 OK ( 6.84 sec) h2o_hfxlr.inp 0.216753 OK ( 3.83 sec) h2o_t01.inp 0.247964 OK ( 2.61 sec) h2o_t02.inp 0.236972 OK ( 2.60 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-lri (142 of 311) done in 22.55 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-admm h2o_a01.inp -17.2400577 OK ( 3.47 sec) h2o_a02.inp -17.13768749 OK ( 4.36 sec) h2o_a03.inp -17.20803957 OK ( 8.91 sec) h2o_a04.inp -17.08536849 OK ( 4.02 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-admm (143 of 311) done in 20.76 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.13939625 OK ( 0.45 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.36 sec) h2o_ot_lwdn_1.inp -17.13940496 OK ( 0.33 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.30 sec) o2_ot_chol_1.inp -31.80544971 OK ( 0.46 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.40 sec) o2_ot_lwdn_1.inp -31.80618658 OK ( 0.34 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 0.33 sec) h2o_ot_precond_2.inp -16.08174175 OK ( 0.25 sec) h2o_ot_precond_3.inp -16.08174175 OK ( 0.18 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.20 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.21 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.20 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.20 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.24 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.22 sec) no_ot_precond_2.inp -24.55091532 OK ( 0.30 sec) no_ot_precond_3.inp -24.55091532 OK ( 0.33 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.23 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.35 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.28 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.29 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.36 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-refine-2 (144 of 311) done in 7.03 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 4.35 sec) NO2-EPR-2.inp -0.00142773 OK ( 5.36 sec) NO2-EPR-3.inp -0.00166564 OK ( 4.64 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 3.56 sec) H2Om.inp -75.90112324 OK ( 2.90 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-epr-1 (145 of 311) done in 20.82 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 3.82 sec) FHchain-dogleg.inp -99.28298486 OK ( 13.58 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 1.83 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 7.19 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-trustr (146 of 311) done in 26.41 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.26 sec) wdim_nonscc.inp -5.770172371 OK ( 0.22 sec) wdimmc_scc.inp -5.766599393 OK ( 0.24 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.21 sec) epc_1.inp -5.770199034 OK ( 0.27 sec) epc_2.inp -5.770172371 OK ( 0.22 sec) epc_3.inp -5.770199034 OK ( 0.28 sec) epc_4.inp -5.770211194 OK ( 0.26 sec) fdeb_1.inp - OK ( 1.45 sec) fdeb_2.inp - OK ( 0.88 sec) fdeb_3.inp - OK ( 0.67 sec) fdeb_4.inp - OK ( 1.94 sec) fdeb_5.inp - OK ( 0.84 sec) fdeb_6.inp - OK ( 0.98 sec) fdeb_7.inp - OK ( 1.30 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/xTB/regtest (147 of 311) done in 10.00 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-4 4ring1.inp -596.9932049 OK ( 1.27 sec) 4ring2.inp -596.9925369 OK ( 1.21 sec) 5ring1.inp -747.2103543 OK ( 1.29 sec) 5ring2.inp -747.2103543 OK ( 1.24 sec) 5ring3.inp -747.2096556 OK ( 1.18 sec) 6ring1.inp -896.901104 OK ( 1.25 sec) 6ring2.inp -896.9011801 OK ( 1.06 sec) 6ring3.inp -896.9005808 OK ( 1.29 sec) 6ring4.inp -896.900574 OK ( 1.07 sec) 6ring5.inp -896.9028927 OK ( 1.24 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-4 (148 of 311) done in 12.11 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 1.88 sec) H2O-meta.inp -17.16168354 OK ( 1.84 sec) H2O-meta_res0.inp -17.16173774 OK ( 1.02 sec) H2O-meta_res1.inp -17.16200759 OK ( 0.52 sec) H2O-meta_res2.inp -17.16019189 OK ( 1.45 sec) H2O-meta_res3.inp -17.16211384 OK ( 1.32 sec) H2O-tpss.inp -34.4756404 OK ( 1.21 sec) H2O-tpss_new.inp -34.4756404 OK ( 0.86 sec) farming.inp - OK ( 2.61 sec) H2O-meta_coord.inp -17.15682022 OK ( 2.12 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 1.28 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 1.40 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-2-2 (149 of 311) done in 17.52 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 1.32 sec) almo-guess.inp -137.6530429 OK ( 3.23 sec) almo-scf.inp -137.6522141 OK ( 3.42 sec) almo-d.inp -85.96394479 OK ( 6.13 sec) almo-fullx.inp -137.6538995 OK ( 1.80 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 2.48 sec) almo-then-wannier.inp -137.653091 OK ( 2.01 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-1 (150 of 311) done in 20.40 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 0.52 sec) ch2o_2.inp -22.56644339 OK ( 0.43 sec) ch2o_3.inp -59.93603129 OK ( 0.68 sec) ch2o_4.inp -59.93603129 OK ( 0.46 sec) ch2o_5.inp -22.56644339 OK ( 0.38 sec) ch2o_6.inp -59.93603129 OK ( 0.47 sec) ch2o_7.inp -22.56644339 OK ( 0.38 sec) ch2o_8.inp -22.56644339 OK ( 0.52 sec) ch2o_9.inp -22.56644339 OK ( 0.34 sec) H2_upf.inp -1.135018657 OK ( 3.31 sec) H2O_upf.inp -17.11482992 OK ( 5.07 sec) CH2O_upf.inp -22.74202614 OK ( 6.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kind (151 of 311) done in 18.72 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 4.69 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.56 sec) H2_tz2p_lri_ot.inp -1.108946588 OK ( 1.90 sec) O2_opt_lribas.inp 0.0001055025 OK ( 1.68 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 1.71 sec) O2_debug_ints.inp - OK ( 2.10 sec) H2O_lri_stress.inp -17.14960221 OK ( 1.16 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.55 sec) H2O_lri_shg.inp -10.25090614 OK ( 0.80 sec) H2O_lri_molopt.inp -17.16068951 OK ( 5.41 sec) H2O_lri_ppl.inp 0.00096168876 OK ( 4.51 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-lrigpw (152 of 311) done in 26.07 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 2.31 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.079211085 OK ( 3.02 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 2.06 sec) CH4-BP-CAUCHY.inp -8.079211085 OK ( 3.39 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 2.28 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 2.74 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5454085024 OK ( 2.91 sec) admm_dbcsr_thread_dist.inp -217.9258117 OK ( 4.77 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-3 (153 of 311) done in 23.48 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.59 sec) argon-nose.inp -0.1695623756 OK ( 0.55 sec) argon-csvr.inp -0.170032262 OK ( 0.48 sec) argon-gle.inp -0.1788822513 OK ( 0.66 sec) argon-gle_r.inp -0.1703203103 OK ( 0.64 sec) water_mm3.inp 0.003534941657 OK ( 0.15 sec) lamol.inp 0.8088165094 OK ( 1.18 sec) imp_test_11.inp 0.8045746472 OK ( 0.14 sec) imp_test_12.inp 0.8045746472 OK ( 0.13 sec) imp_test_21.inp 0.8045746472 OK ( 0.13 sec) imp_test_22.inp 0.8045746472 OK ( 0.13 sec) opbend_test.inp 3.691532536 OK ( 0.16 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.15 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.13 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.12 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.14 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.13 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.14 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.17 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.13 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.14 sec) ignore.inp -9.116365366e-07 OK ( 0.16 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-14 (154 of 311) done in 6.35 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.34 sec) pot_input.inp 0.0427871243 OK ( 0.15 sec) pot_bond.inp 0.01832010638 OK ( 0.18 sec) pot_bend.inp 0.006399018117 OK ( 0.18 sec) pot_ub.inp 0.002959259734 OK ( 0.20 sec) pot_tor.inp 0.01187788307 OK ( 0.18 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.20 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.17 sec) gmax.inp -1.082992226 OK ( 0.18 sec) argon_wildcard.inp -0.2096349295 OK ( 0.18 sec) argon_muc.inp -0.4170663342 OK ( 0.55 sec) argon_muc-r.inp -0.4190923589 OK ( 0.69 sec) argon.inp -0.2112299639 OK ( 0.55 sec) argon_npt.inp -0.2059740245 OK ( 0.50 sec) water_1.inp 0.003747604587 OK ( 0.58 sec) water_1_res_1.inp 0.002806767262 OK ( 0.25 sec) water_1_res_2.inp 0.009063524399 OK ( 0.17 sec) water_1_res_3.inp 0.008010945505 OK ( 0.18 sec) water_2.inp 0.002683365303 OK ( 0.54 sec) water_2_rescaleF.inp 0.9387010189 OK ( 0.58 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-1-1 (155 of 311) done in 6.53 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-rpa-grad RI_RPA_grad_MP2_H2O.inp -16.99461852 OK ( 7.61 sec) RI_RPA_grad_MP2_CH3.inp -7.515607385 OK ( 6.08 sec) RI_RPA_grad_MP2_H2O_HF_PBE.inp -17.05784284 OK ( 6.96 sec) RI_RPA_grad_MP2_H2O_HF_PBE_ADMM.inp -17.06623247 OK ( 5.45 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-rpa-grad (156 of 311) done in 26.10 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 0.30 sec) htest_2.inp -17.14603642 OK ( 0.29 sec) htest_3.inp -17.14603642 OK ( 0.33 sec) htest_4.inp -17.14603642 OK ( 0.29 sec) htest_5.inp -17.14603642 OK ( 0.27 sec) htest_6.inp -17.14603642 OK ( 0.35 sec) htest_7.inp -17.13771713 OK ( 0.35 sec) htest_8.inp -17.13771713 OK ( 0.35 sec) htest_9.inp -17.13771713 OK ( 0.37 sec) hlsd_1.inp -16.81101157 OK ( 0.42 sec) hlsd_2.inp -16.81101157 OK ( 0.43 sec) hlsd_3.inp -16.81101157 OK ( 0.36 sec) hlsd_4.inp -16.81101157 OK ( 0.43 sec) hlsd_5.inp -16.81101157 OK ( 0.47 sec) hlsd_6.inp -16.80070758 OK ( 0.52 sec) hlsd_7.inp -16.80070758 OK ( 0.48 sec) hlsd_8.inp -16.80070758 OK ( 0.54 sec) hlsd_9.inp -16.80070758 OK ( 0.58 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hirshfeld (157 of 311) done in 7.13 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.9280595 OK ( 5.06 sec) H2O_mp2_lr_mme.inp -16.85268784 OK ( 5.89 sec) CH_mp2_lr.inp -7.102752464 OK ( 5.98 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 5.99 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-lr-grad (158 of 311) done in 22.91 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.31 sec) ch2o_t02.inp 1.089157505 OK ( 0.30 sec) ch2o_t03.inp 1.148191818 OK ( 0.73 sec) ch2o_t04.inp 1.098296622 OK ( 2.75 sec) ch2o_t05.inp 22.68436521 OK ( 0.32 sec) ch2o_t06.inp 22.97618887 OK ( 0.68 sec) ch2o_t07.inp 0.9541018349 OK ( 0.48 sec) ch2o_t08.inp 0.963128389 OK ( 2.76 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 0.66 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.20 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 2.42 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-debug (159 of 311) done in 11.60 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 3.99 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 3.50 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 4.44 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 3.54 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 4.25 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mom-2 (160 of 311) done in 19.72 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 5.98 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 1.64 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 4.09 sec) RI_MP2_CH3.inp -7.284101371 OK ( 2.72 sec) RI_MP2_CH3_single_group.inp -7.284101371 OK ( 2.54 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 2.74 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 2.41 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-mp2 (161 of 311) done in 22.12 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.18 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.18 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.18 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.26 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.22 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.31 sec) nh3-meta-0.inp 0.1103559725 OK ( 0.47 sec) nh3-meta-1.inp 0.02395480691 OK ( 0.46 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.43 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.51 sec) nh3-meta-4.inp 0.01529445258 OK ( 0.72 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 0.72 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 0.79 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.23 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.48 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.46 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.45 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-10 (162 of 311) done in 7.06 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.12 sec) gss-gsscs.inp -0.1789539142 OK ( 0.12 sec) gss-gss.inp -0.1414271406 OK ( 0.12 sec) gss-pntcs.inp -0.1666364174 OK ( 0.13 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.13 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.16 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.11 sec) pnt-gss.inp -0.1910652897 OK ( 0.16 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.13 sec) pnt-pnt.inp -0.2059018994 OK ( 0.13 sec) gcd.gcd.inp -0.2374898971 OK ( 0.15 sec) gcd.pcd.inp -0.2108033655 OK ( 0.13 sec) gc_.gcd.inp -0.1953044272 OK ( 0.12 sec) gc_.gq_.inp -0.2404962634 OK ( 0.12 sec) gc_.pcd.inp -0.1867886024 OK ( 0.15 sec) g_d.g_d.inp 0.00289073679 OK ( 0.12 sec) g_d.p_d.inp 0.001676117357 OK ( 0.16 sec) pcd.gcd.inp -0.2108033655 OK ( 0.13 sec) pcd.pcd.inp -0.247802765 OK ( 0.12 sec) pc_.gcd.inp -0.1867886024 OK ( 0.13 sec) pc_.gq_.inp -0.2125465276 OK ( 0.12 sec) pc_.pcd.inp -0.1903379851 OK ( 0.13 sec) pc_.pq_.inp -0.2518713293 OK ( 0.16 sec) p_d.g_d.inp 0.001676117357 OK ( 0.14 sec) p_d.p_d.inp 0.00391208105 OK ( 0.12 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-gauss (163 of 311) done in 3.30 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stress LiH-stress-lda-rks.inp 143.2163169 OK ( 1.20 sec) LiH-stress-lda-uks.inp -541.3312336 OK ( 1.58 sec) LiH-stress-pbe-rks.inp 3105.924288 OK ( 1.75 sec) LiH-stress-pbe-uks.inp 1150.907443 OK ( 2.91 sec) SiC-stress-pbe-nlcc.inp -184632.3671 OK ( 1.23 sec) SiC-stress-tpss.inp 13314.50561 OK ( 8.04 sec) SiC-stress-br89.inp -51222.34096 OK ( 6.14 sec) LiH-stress-pbe-uks-vdW.inp -2665.483588 OK ( 2.85 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stress (164 of 311) done in 25.70 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 0.85 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 0.81 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 1.02 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-2-erf (165 of 311) done in 7.42 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941996 OK ( 4.68 sec) CH_grad_admm_none.inp -5.846828415 OK ( 7.05 sec) H2O_grad_admm.inp -16.87977268 OK ( 5.31 sec) CH_grad_admm.inp -5.84742783 OK ( 5.12 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-admm-grad (166 of 311) done in 22.16 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sos-mp2-grad RI_laplace_MP2_H2O.inp -17.12959445 OK ( 4.36 sec) RI_laplace_MP2_H2O_degen.inp -17.12959374 OK ( 4.40 sec) RI_laplace_MP2_CH3.inp -7.093756451 OK ( 7.15 sec) RI_laplace_MP2_H2O_id.inp -17.12820765 OK ( 4.37 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sos-mp2-grad (167 of 311) done in 20.28 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 2.21 sec) H2-vib_tc.inp -5.75148845 OK ( 2.33 sec) N2_raman.inp 2662.743559 OK ( 6.81 sec) H2O-2.inp -17.14619645 OK ( 0.43 sec) H2O-3.inp -17.14553123 OK ( 0.47 sec) H2O-4.inp -17.14677585 OK ( 0.54 sec) ZrO.inp -62.20561058 OK ( 0.34 sec) Ar-12.inp -21.04252 OK ( 0.51 sec) Ar-13.inp -21.12624107 OK ( 0.48 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-2-1 (168 of 311) done in 14.12 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.400420564 OK ( 5.05 sec) CH3-BP-NONE_DM.inp -7.397722021 OK ( 4.65 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 3.24 sec) CH4-BP-NONE_DM.inp -8.077120267 OK ( 2.96 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 2.11 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07863706 OK ( 2.82 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 2.44 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-dm (169 of 311) done in 23.26 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.400420565 OK ( 4.94 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 2.84 sec) CH3-BP-CAUCHY.inp -7.400420565 OK ( 4.78 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 3.11 sec) CH4-BP-MO_DIAG.inp -8.079211085 OK ( 2.98 sec) CH4-BP-MO_NO_DIAG.inp -8.079211085 OK ( 3.07 sec) CH4-BP-NONE.inp -8.077120267 OK ( 2.83 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-2 (170 of 311) done in 24.56 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 1.87 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-2-swave (171 of 311) done in 6.59 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 3.46 sec) check_ex_14.inp 0.005020140884 OK ( 0.15 sec) test_ex_14.inp 0.005020140884 OK ( 0.15 sec) si_muc_cell_opt.inp -2.722226045 OK ( 0.23 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.13 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.14 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.13 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.14 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.14 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 1.40 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.34 sec) Si_geo_opt_cell_opt.inp -20.28131888 OK ( 1.92 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 0.83 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 1.11 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 0.58 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-13 (172 of 311) done in 10.86 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-slab hbn3_1h2o_ff.inp 5.2559721 OK ( 9.88 sec) hbn3_1h2o_ff_pyz.inp 5.6822505 OK ( 4.96 sec) hbn3_1h2o_dipcor_ff.inp 6.4239006 OK ( 9.83 sec) hbn3_1h2o_dipcor_ff_pyz.inp 5.6389958 OK ( 5.10 sec) hbn3_1h2o_ff_pyz_2dps.inp 5.7047448 OK ( 8.77 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-slab (173 of 311) done in 38.54 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 2.21 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.21 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 2.80 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 2.95 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 12.29 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 2.57 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 2.56 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NNP/regtest-1 (174 of 311) done in 25.60 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 0.52 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.58 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.46 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.49 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.52 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.48 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.54 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.47 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.48 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.53 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dm-ls-scf-4 (175 of 311) done in 8.25 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 0.68 sec) Ar-ref-2.inp -42.09263109 OK ( 0.82 sec) Ar-ref-3.inp -42.1148899 OK ( 4.21 sec) Ar-ref-4.inp -42.28547137 OK ( 5.05 sec) Ar-ref-5.inp -42.1148899 OK ( 1.78 sec) Ar-ref-6.inp -42.28547137 OK ( 2.21 sec) Ar-ref-7.inp -42.28547137 OK ( 2.68 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sparsity (176 of 311) done in 17.44 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 3.16 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 3.82 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 4.57 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 0.99 sec) Ar_neumann.inp -21.07453252 OK ( 11.00 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-1-2 (177 of 311) done in 23.54 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 1.57 sec) CH_BeckeRoussel_R_1.0.inp -5.251564018 OK ( 3.02 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 0.58 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 0.45 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.27 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.513987965 OK ( 1.36 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 0.55 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.56517984 OK ( 4.88 sec) CH_GV09_1.0.inp -4.598726884 OK ( 7.09 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 8.08 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hole-funct (178 of 311) done in 27.85 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 0.92 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.38 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.46 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 0.76 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 0.67 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 0.65 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 0.82 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 0.74 sec) H2O-xtb-tc2-1.inp -92.3146631 OK ( 1.28 sec) H2O-xtb-tc2-2.inp -92.3146631 OK ( 1.86 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.34 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.56 sec) h2o_vib.inp 1465.675518 OK ( 1.76 sec) tmol.inp -41.90845661 OK ( 0.55 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-4 (179 of 311) done in 11.74 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nonortho graphite.inp -20.02842591 OK ( 0.71 sec) graphite2.inp -20.28574811 OK ( 0.77 sec) graphite3.inp -20.02842591 OK ( 0.70 sec) graphite-stm.inp - OK ( 4.16 sec) graphite-lumo.inp -14.594757 OK ( 1.27 sec) graph_b111.inp 216400.4951 OK ( 5.95 sec) graph_b111_gapw.inp 170911.7464 OK ( 9.76 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nonortho (180 of 311) done in 23.32 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 1.24 sec) h2o-gapw-3.inp 68.8564 OK ( 1.23 sec) h2o-gapw-4.inp 427.748 OK ( 0.89 sec) o2-gapw-uks-1.inp 754.575 OK ( 3.03 sec) o2-gapw-uks-3.inp 1068.27 OK ( 3.51 sec) o2-gapw-uks-4.inp 766.941 OK ( 2.02 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-5 (181 of 311) done in 11.92 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 2.63 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 1.28 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 1.34 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 2.91 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 1.92 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 4.06 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 1.96 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hybrid-3 (182 of 311) done in 16.09 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ecp ICl_lanl2dz_gpw.inp -23.51591109 OK ( 7.97 sec) Rn_stuttgart_gapw.inp -25.63230481 OK ( 4.95 sec) HCl_ccECP.inp -15.45770943 OK ( 1.34 sec) HCl_force.inp - OK ( 2.27 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ecp (183 of 311) done in 16.53 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 10.83 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 7.70 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ps-implicit-2-3 (184 of 311) done in 18.53 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 1.64 sec) si8_broy_kry.inp -31.0653445 OK ( 2.26 sec) si8_broy_kry_r.inp -31.06537127 OK ( 4.82 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 1.67 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 1.92 sec) si8_broy_lsd.inp -31.14863008 OK ( 2.58 sec) md-01.inp -1.163861679 OK ( 2.33 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-7 (185 of 311) done in 17.20 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 0.81 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 0.91 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 1.49 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 1.32 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 0.78 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 0.65 sec) He2H-mixed-cdft-2.inp -7.903685242 OK ( 0.86 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 0.69 sec) He2H-mixed-cdft-4.inp -6.73674734 OK ( 2.40 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-5 (186 of 311) done in 9.90 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-smeagol-1 au-2x2x3-bulk.inp 352 OK ( 17.25 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-smeagol-1 (187 of 311) done in 17.25 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -87938.18499 OK ( 4.41 sec) CH_stress_admm_none.inp -36094.3682 OK ( 4.77 sec) H2O_stress_admm.inp -93574.51471 OK ( 4.72 sec) CH_stress_admm.inp -35244.92543 OK ( 5.41 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-admm-stress (188 of 311) done in 19.31 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 4.17 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 4.49 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 4.35 sec) si8_noort_broy_wc_direct_ene.inp 555.1771783 OK ( 4.43 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 2.33 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 1.98 sec) si8_lsd_broy_wc.inp 2032.378847 OK ( 1.96 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-6-2 (189 of 311) done in 23.72 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rma H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.31 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.36 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 1.07 sec) H2O-OT-ASPC-1_clusters.inp -17.13993295 OK ( 1.13 sec) H2-big-nimages.inp -27.80842206 OK ( 1.17 sec) H2-big-nimages_clusters.inp -27.80842206 OK ( 1.04 sec) H2O_grad_gpw.inp -16.99004937 OK ( 5.96 sec) H2O-6.inp -17.14603642 OK ( 0.30 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rma (190 of 311) done in 11.33 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 0.44 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 5.13 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 0.86 sec) H2O_md_polar.inp 0.6192882063 OK ( 6.23 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.29 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.23 sec) h2o_LRraman_LRI.inp 0.004283976233 OK ( 1.26 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-polar (191 of 311) done in 14.43 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-bse TDA_H2O_PBE_G0W0.inp:BSE_1st_excit_ener_TDA 7.7697 OK ( 1.13 sec) TDA_H2O_PBE_G0W0.inp:M113 0.014 OK ( 1.13 sec) TDA_H2O_PBE_evGW0.inp:BSE_1st_excit_ener_TDA 8.23 OK ( 1.62 sec) TDA_H2O_PBE_evGW0.inp:M113 0.015 OK ( 1.62 sec) TDA_H2O_PBE_evGW.inp:BSE_1st_excit_ener_TDA 8.7821 OK ( 1.79 sec) TDA_H2O_PBE_evGW.inp:M113 0.016 OK ( 1.79 sec) BSE_H2O_PBE_G0W0.inp:BSE_1st_excit_ener 7.7251 OK ( 1.18 sec) BSE_H2O_PBE_G0W0.inp:M114 0.014 OK ( 1.18 sec) BSE_H2O_PBE_evGW0.inp:BSE_1st_excit_ener 8.1873 OK ( 1.80 sec) BSE_H2O_PBE_evGW0.inp:M114 0.015 OK ( 1.80 sec) BSE_H2O_PBE_evGW.inp:BSE_1st_excit_ener 8.74 OK ( 1.70 sec) BSE_H2O_PBE_evGW.inp:M114 0.016 OK ( 1.70 sec) TDA_H2O_PBE_G0W0_NTOs.inp 0.01983 OK ( 1.28 sec) BSE_H2O_PBE_G0W0_NTOs.inp 0.01164 OK ( 1.20 sec) TDA_H2O_PBE_G0W0_EXC_DESCR.inp 1.829 OK ( 1.48 sec) BSE_H2O_PBE_G0W0_EXC_DESCR.inp 1.8258 OK ( 1.22 sec) BSE_H2O_PBE_evGW0_RPA_screening.inp 17.5569 OK ( 1.59 sec) BSE_H2O_PBE_evGW0_TDHF_screening.inp 6.4895 OK ( 1.54 sec) BSE_H2O_PBE_evGW0_custom_screening.inp 14.9539 OK ( 1.78 sec) BSE_H2O_PBE_evGW0_spectra.inp:M124 25.5583 OK ( 1.64 sec) BSE_H2O_PBE_evGW0_spectra.inp:M125 0.7063 OK ( 1.64 sec) TDA_H2_PBE_G0W0_CHOLESKY_OFF.inp 16.975 OK ( 2.70 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-bse (192 of 311) done in 34.51 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -93262.89509 OK ( 3.78 sec) CH_mp2_lr.inp -57812.03373 OK ( 5.85 sec) H2O_mp2_lr_Coulomb_metric.inp -93254.25846 OK ( 4.04 sec) H2O_mp2_mix_cl.inp -82707.2034 OK ( 4.77 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-lr-stress (193 of 311) done in 18.43 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-stress ch3-admm.inp -71722.06992 OK ( 6.34 sec) ch3.inp 283902.8022 OK ( 3.15 sec) ch4-admm.inp -71069.58361 OK ( 5.06 sec) h2o.inp 126297.5063 OK ( 2.22 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-stress (194 of 311) done in 16.77 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-bs cu2cl6_m1_std.inp -184.395693 OK ( 6.05 sec) cu2cl6_m3_std.inp -184.4545159 OK ( 6.46 sec) cu2cl6_m1_clp6cud9.inp -183.9493004 OK ( 6.23 sec) cu2cl6_m3_clp6cud9.inp -184.4251373 OK ( 5.85 sec) o2.inp -31.67129697 OK ( 4.17 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-bs (195 of 311) done in 28.76 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtbse h2_rt.inp:M115 1.4579794e-06 OK ( 4.88 sec) h2_rt.inp:M116 9.7255575e-28 OK ( 4.88 sec) h2_rt_cont.inp 8.6385592e-07 OK ( 4.26 sec) h2_delta.inp -0.021190421 OK ( 5.68 sec) h2_delta_cont.inp 0.0088156275 OK ( 5.27 sec) h2_ft.inp 8.3691321 OK ( 4.47 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtbse (196 of 311) done in 29.43 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 3.45 sec) H2O-ri-rpa-lr-mme.inp -16.85102188 OK ( 2.03 sec) H2O-rpa-axk-lr.inp -16.82592832 OK ( 3.04 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 4.14 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 1.91 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rpa-lr (197 of 311) done in 14.57 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 1.55 sec) h2o_apt_dyn.inp -0.776093 OK ( 4.28 sec) h2o_apt_z-matrix.inp -0.882548 OK ( 1.02 sec) h2o_apt_uks.inp -0.879582 OK ( 3.63 sec) h2o_apt_uks_z-matrix.inp -0.882544 OK ( 3.20 sec) h2o_apt_loc.inp -0.879586 OK ( 1.66 sec) h2o_apt_pbc.inp -0.938707 OK ( 2.30 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 2.29 sec) h2o_aat.inp -0.857427 OK ( 2.85 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dcdr (198 of 311) done in 22.78 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 0.97 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 2.66 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 1.58 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 2.20 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 2.11 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 2.04 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-4-3 (199 of 311) done in 11.56 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 0.78 sec) HeH-cdft-newton-fd1backward.inp -2.800991409 OK ( 0.72 sec) HeH-cdft-newton-fd2.inp -2.713199419 OK ( 1.16 sec) HeH-cdft-newton-fd1central.inp -2.763575432 OK ( 1.00 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448522596 OK ( 2.20 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 0.68 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 2.90 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-4-2 (200 of 311) done in 9.44 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-soc regtest-Ar-S.inp 20.83152908 OK ( 2.29 sec) regtest-Ar-T.inp 20.83152908 OK ( 2.44 sec) regtest-Ne-S.inp 45.22846372 OK ( 2.11 sec) regtest-Ne-PPs-GAPW.inp 148.0452101 OK ( 4.56 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-soc (201 of 311) done in 11.41 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 1.41 sec) dftd2_t1.inp -0.002910714182 OK ( 0.25 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.18 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.16 sec) dftd2_t4.inp -0.0278560736 OK ( 1.27 sec) dftd3_t1.inp -0.001476851988 OK ( 0.35 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.24 sec) dftd3_t3.inp -0.000215884852 OK ( 0.25 sec) dftd3src1.inp -0.02610167828 OK ( 2.56 sec) dftd3src2.inp -0.0119047261 OK ( 4.27 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dft-vdw-corr-1 (202 of 311) done in 10.94 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 1.06 sec) c8_broy.inp -43.77621009 OK ( 0.87 sec) c8_broy_gop.inp -44.22132785 OK ( 1.48 sec) c8_broy_gapw.inp -41.31719461 OK ( 1.35 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 2.80 sec) Ne_nlcc_md.inp -70.15254024 OK ( 1.88 sec) c8_broy_elpa.inp -43.77621009 OK ( 0.80 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 2.01 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-6-4 (203 of 311) done in 12.24 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 0.88 sec) He+-noconstraint.inp -2.050079345 OK ( 0.35 sec) H-noconstraint.inp -0.4573446578 OK ( 0.44 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.29 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.37 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.30 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.33 sec) HeH-cdft-9.inp - OK ( 0.41 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.56 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.59 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.50 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.29 sec) HeH-cdft-10.inp - OK ( 0.36 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-2 (204 of 311) done in 5.65 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 0.60 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 0.75 sec) vib-mixed.inp 2160.693948 OK ( 1.63 sec) dip-mixed.inp -17.24850633 OK ( 0.56 sec) vib-int-mixed.inp 2284.489403 OK ( 5.62 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-1-vib (205 of 311) done in 9.17 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 1.42 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 1.82 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 1.63 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 1.52 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 1.74 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 1.85 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 1.85 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hybrid-2 (206 of 311) done in 11.81 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 1.37 sec) CO_xastpxhh.inp -103.602119 OK ( 3.27 sec) CO_xastpval.inp -113.2755519 OK ( 0.53 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 0.65 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 2.02 sec) CO_xes_core0.5.inp -103.5126689 OK ( 3.70 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-3 (207 of 311) done in 11.53 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-qps H2O-ADMMP-GAPW.inp -16.67466541 OK ( 2.28 sec) H2O-ADMMQ-OPTX.inp -16.78670477 OK ( 1.58 sec) H2O-ADMMS-HYB.inp -17.02944179 OK ( 2.13 sec) O2-ADMMP-HYB.inp -31.67423833 OK ( 2.35 sec) O2-ADMMQ-GAPW.inp -31.28616009 OK ( 2.08 sec) O2-ADMMS-OPTX.inp -31.07793412 OK ( 2.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-qps (208 of 311) done in 12.57 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.16169157 OK ( 0.69 sec) h2o_ot_refine_2.inp -17.14878741 OK ( 0.67 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 0.58 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.52 sec) o2_ot_refine_1.inp -31.64514797 OK ( 1.11 sec) o2_ot_refine_2.inp -31.4799628 OK ( 1.07 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 0.84 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 0.80 sec) ethylene_l1_loc.inp 40.6360164 OK ( 0.76 sec) o2_ot_refine_roks.inp -31.33473048 OK ( 0.88 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-refine (209 of 311) done in 7.92 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 0.47 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 0.69 sec) water_colv_excl_mm.inp -12.80717763 OK ( 0.53 sec) water_colv_excl_qm.inp -12.80780864 OK ( 0.50 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.39 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 0.54 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 0.47 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 0.51 sec) Si_tersoff_qmmm.inp -3418.068244 OK ( 5.10 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/SE/regtest_2 (210 of 311) done in 9.20 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 0.83 sec) water-cdft-1.inp 7.980507208 OK ( 0.31 sec) water-cdft-2.inp 7.980507208 OK ( 0.39 sec) water-cdft-3.inp 7.980507208 OK ( 0.31 sec) water-cdft-4.inp 7.980507208 OK ( 0.39 sec) water-cdft-5.inp 7.980507208 OK ( 0.34 sec) water-cdft-6.inp 7.980507208 OK ( 0.36 sec) water-cdft-9.inp 9.993315307 OK ( 2.33 sec) water-cdft-7.inp 7.895327943 OK ( 0.30 sec) water-cdft-8.inp 7.980463707 OK ( 0.29 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-1 (211 of 311) done in 5.86 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.46 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.34 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.33 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.52 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.45 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.35 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.49 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.34 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.34 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.28 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.30 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.33 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-9 (212 of 311) done in 4.86 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 1.21 sec) wfn_ex2.inp -636.1263536 OK ( 1.29 sec) wfn_ex3.inp -636.1263536 OK ( 1.38 sec) wfn_ex4.inp -636.1263536 OK ( 1.56 sec) H2O-4.inp -636.0429871 OK ( 1.91 sec) LiH.inp 102436.8588 OK ( 1.69 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-3-3 (213 of 311) done in 9.04 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 1.12 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 1.21 sec) H2O-qmmm-gapw-fdbg.inp -15.85173442 OK ( 7.25 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 3.17 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-gapw (214 of 311) done in 12.75 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 0.42 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 2.67 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 2.96 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 2.93 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 0.61 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 0.60 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 0.63 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.30 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 0.39 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 0.40 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dm-ls-scf-2 (215 of 311) done in 11.92 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.28 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.27 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.26 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.30 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.31 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.32 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-11 (216 of 311) done in 3.86 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 4.55 sec) bn.inp -50.59995923 OK ( 4.41 sec) BNH2-sheet.inp -13.64184838 OK ( 2.80 sec) FH-chain.strong.inp -98.6388508 OK ( 1.26 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-strong (217 of 311) done in 13.02 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13998003 OK ( 0.54 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13998003 OK ( 0.49 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.851073 OK ( 0.70 sec) o2_ot_poly_on_the_fly_l1.inp -31.851073 OK ( 0.76 sec) h2o_ot_refine_3.inp -17.11900743 OK ( 0.30 sec) h2o_ot_refine_4.inp -17.1384901 OK ( 0.30 sec) o2_ot_refine_3.inp -31.79349541 OK ( 0.44 sec) o2_ot_refine_4.inp -31.75046269 OK ( 0.43 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.20 sec) h2o_ot_precond_2.inp -16.09031256 OK ( 0.20 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.25 sec) h2o_ot_precond_4.inp -16.05483296 OK ( 0.23 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ot-refine-3 (218 of 311) done in 4.84 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.0970462266 OK ( 4.40 sec) opt_basis_O_auto_gen.inp -0.09700204874 OK ( 4.62 sec) opt_basis_O_num_func.inp -0.09706596672 OK ( 4.03 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-mp2-opt (219 of 311) done in 13.05 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 2.56 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 3.08 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.45 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 4.16 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 0.91 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-image (220 of 311) done in 13.16 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-8 G87.inp -1.45433971 OK ( 1.94 sec) G87_2.inp -1.45433971 OK ( 1.81 sec) G96.inp -1.369749662 OK ( 1.87 sec) G96_ei_scale.inp -1.457680673 OK ( 1.92 sec) water.inp -2.176717912e-05 OK ( 0.58 sec) water_vel.inp 0.0003269551419 OK ( 0.55 sec) water_2.inp 0.002109871169 OK ( 0.68 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-8 (221 of 311) done in 9.36 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FARMING/regtest-1 farming-1.inp - OK ( 0.40 sec) farming-2.inp - OK ( 0.37 sec) farming-3.inp - OK ( 0.44 sec) farming-4.inp - OK ( 0.42 sec) farming-5.inp - OK ( 0.51 sec) farming-6.inp - OK ( 0.38 sec) farming-7.inp - OK ( 0.49 sec) farming-8.inp - OK ( 0.45 sec) farming-9.inp - OK ( 0.17 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FARMING/regtest-1 (222 of 311) done in 3.64 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 3.28 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 2.31 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 3.84 sec) H2O-ri-mp2-lr-mme.inp -16.85617941 OK ( 1.94 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-lr (223 of 311) done in 11.36 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rma-3D H2O-32-dftb-ls-2_mult.inp -32.57418728 OK ( 0.27 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.29 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 0.98 sec) H2-big-nimages.inp -27.80842206 OK ( 0.96 sec) H2O_grad_gpw.inp -16.99004937 OK ( 5.47 sec) H2O-6.inp -17.14603642 OK ( 0.38 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rma-3D (224 of 311) done in 8.35 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 3.52 sec) Si_bulk8-2.inp -31.29782164 OK ( 3.54 sec) Si_bulk8-3.inp -31.29782164 OK ( 3.44 sec) Si_bulk8-4.inp -31.29782164 OK ( 3.44 sec) Si_bulk8-5.inp -31.29782164 OK ( 3.47 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-dft-filtermat (225 of 311) done in 17.42 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213708 OK ( 1.89 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 1.89 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 1.83 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 1.85 sec) c8_kerker.inp -44.11857063 OK ( 0.64 sec) c8_pmix.inp -43.56688834 OK ( 0.51 sec) c8_pmix_gapw.inp -41.11266625 OK ( 0.85 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gpw-6-3 (226 of 311) done in 9.46 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-loc_powf run.inp 94.87436555 OK ( 18.55 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-loc_powf (227 of 311) done in 18.55 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 1.34 sec) H2O-chi-gpw-2.inp 212.696 OK ( 1.46 sec) O2-uks-chi-gpw-1.inp 102.372 OK ( 3.31 sec) O2-uks-chi-gpw-2.inp 102.372 OK ( 3.20 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-chi-1 (228 of 311) done in 9.31 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 1.21 sec) H2S-e2.inp -11.30826685 OK ( 1.35 sec) H2S-e3.inp -11.30821434 OK ( 2.19 sec) H2S-e4.inp -11.3081816 OK ( 7.29 sec) H2O-e1.inp -17.16408671 OK ( 1.02 sec) H2O-e2.inp -17.16377544 OK ( 0.60 sec) H2O-e3.inp -17.16475812 OK ( 0.44 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-ext (229 of 311) done in 14.11 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 0.79 sec) langevin_regions-2.inp -34.29678092 OK ( 0.75 sec) langevin_regions-3.inp -34.28350497 OK ( 0.82 sec) langevin_regions-4.inp -34.2872733 OK ( 0.70 sec) langevin_regions-5.inp -34.36743843 OK ( 1.20 sec) langevin_regions-6.inp -34.36335813 OK ( 1.06 sec) langevin_regions-7.inp -34.3740412 OK ( 1.02 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-md-lgvregion (230 of 311) done in 6.34 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-water H2O-SPC-6x6x6.inp -2.625694849 OK ( 2.66 sec) H2O-SPCE-6x6x6.inp -2.788950628 OK ( 2.72 sec) H2O-TIP3P-6x6x6.inp -2.705344234 OK ( 2.53 sec) H2O-TIP3P_FLEXIBLE-6x6x6.inp -2.635732373 OK ( 2.67 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-water (231 of 311) done in 10.58 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029411 OK ( 7.84 sec) H2O_grad_admm_default.inp -17.00479534 OK ( 6.72 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-admm-grad-numer (232 of 311) done in 14.56 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 4.91 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 5.99 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sccs-1 (233 of 311) done in 10.90 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 2.31 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 1.71 sec) 2gly_IT-NEB-CV-res.inp -1.798249355 OK ( 0.75 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 3.33 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8442046 OK ( 3.22 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NEB/regtest-4 (234 of 311) done in 11.32 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 1.12 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.08 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.20 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 0.87 sec) acn-qmmm-re.inp -14.78831975 OK ( 0.70 sec) acn-conn-1.inp -291.8827795 OK ( 1.53 sec) wat_nacl.inp -16.69150388 OK ( 1.25 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-4 (235 of 311) done in 7.73 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 0.88 sec) HeH-cdft-secant.inp -2.433801614 OK ( 1.23 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 1.85 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 1.81 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707889 OK ( 1.15 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-4-1 (236 of 311) done in 6.91 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 3.40 sec) NO2-EPR-2.inp -0.00132302 OK ( 1.33 sec) NO2-EPR-3.inp -0.001235 OK ( 1.86 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-epr-2 (237 of 311) done in 6.59 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-rpa-exchange RPA_AXK_H2O.inp -17.16062021 OK ( 1.11 sec) RPA_AXK_H2O_svd.inp -17.16062021 OK ( 1.12 sec) RPA_AXK_H2O_hfx.inp -17.12200175 OK ( 2.47 sec) RPA_SOSEX_H2O.inp -17.13212918 OK ( 1.02 sec) RPA_AXK_CH3.inp -7.17758242 OK ( 3.00 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-rpa-exchange (238 of 311) done in 8.73 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 121339.7205 OK ( 7.98 sec) CH_grad_admm_numerical.inp -125961.6106 OK ( 6.37 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-admm-stress-numer (239 of 311) done in 14.35 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 5.24 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 5.75 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sccs-3 (240 of 311) done in 10.99 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-type H2O-ADMM1.inp -16.80663298 OK ( 0.93 sec) H2O-ADMM2.inp -16.71855685 OK ( 1.05 sec) H2O-ADMMP-GAPW.inp -16.7011376 OK ( 1.74 sec) H2O-ADMMQ-OPTX.inp -16.81327628 OK ( 1.02 sec) H2O-ADMMS-HYB.inp -17.05629614 OK ( 1.85 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-admm-type (241 of 311) done in 6.60 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 0.67 sec) H2O-sl.inp -16.68704759 OK ( 0.97 sec) H2O-lsd-c.inp -16.68704759 OK ( 0.78 sec) H2O-lsd-sl.inp -16.68704759 OK ( 1.11 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 0.74 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 1.13 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hfx-2 (242 of 311) done in 5.39 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 4.45 sec) CH_pbe_mp2.inp -7.566477297 OK ( 5.49 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-grad-numer (243 of 311) done in 9.94 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 3.93 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 4.71 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 4.47 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-laplace-mp2 (244 of 311) done in 13.11 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 0.94 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 1.37 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 2.85 sec) H2O-rho_hard_approx-cube.inp -10.00003906 OK ( 0.99 sec) NO2-rho_hard_approx-cube.inp -1.000000676 OK ( 1.25 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-all-electron (245 of 311) done in 7.40 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 1.77 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 1.88 sec) H2O-vg.inp -17.17816523 OK ( 1.95 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 2.32 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-4 (246 of 311) done in 7.92 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 5.53 sec) Si-nlmos.inp 118.5296582 OK ( 4.81 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nlmo (247 of 311) done in 10.33 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 0.90 sec) He+-noconstraint.inp -2.050079345 OK ( 0.32 sec) H-noconstraint.inp -0.4573446578 OK ( 0.36 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.36 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.32 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.34 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.33 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-hirshfeld (248 of 311) done in 2.93 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda CH2O_none.inp 0.0024539754 OK ( 3.88 sec) CH2O_s1.inp 0.00464871385 OK ( 3.28 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda (249 of 311) done in 7.16 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 0.59 sec) NO2-ROKS.inp -203.7783357 OK ( 1.19 sec) C-levelshift.inp -37.44694658 OK ( 0.82 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 2.13 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 0.75 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gapw-2 (250 of 311) done in 5.48 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 4.90 sec) H2O-02.inp -17.15709736 OK ( 6.19 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-2 (251 of 311) done in 11.09 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.46 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 6.92 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-corr_dipm (252 of 311) done in 9.38 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 1.01 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 0.52 sec) H2-rtp.inp -0.9022396835 OK ( 0.68 sec) H2-emd.inp -0.9022400194 OK ( 0.76 sec) H2plus-emd-1.inp -0.650541654 OK ( 0.58 sec) H2plus-emd.inp -0.6404551279 OK ( 0.83 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-rtp-1 (253 of 311) done in 4.38 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 3.28 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 4.04 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 3.14 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FE/regtest-1 (254 of 311) done in 10.46 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 5.26 sec) H2O_ADMM_MP2.inp -17.09815195 OK ( 6.79 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-4 (255 of 311) done in 12.06 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 0.99 sec) test_gal21.inp -2.729695005 OK ( 1.99 sec) test_npt_ia.inp 3.35 OK ( 0.66 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-16 (256 of 311) done in 3.64 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 0.48 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 0.38 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 0.51 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 0.46 sec) h2o_pbe_t1.inp -16.96729858 OK ( 0.52 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 0.50 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 0.43 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mom-1 (257 of 311) done in 3.28 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 5.41 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 4.42 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sos-mp2-lr (258 of 311) done in 9.82 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda-force-4 h2o_v01.inp 402.001461 OK ( 6.78 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-stda-force-4 (259 of 311) done in 6.78 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.55 sec) ch4-gapw-issc-2.inp 1.124127265 OK ( 0.62 sec) no-gapw-issc-1.inp 241.1487816 OK ( 0.54 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.37 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 0.53 sec) he-polar-1.inp 13.6258 OK ( 0.30 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-spin-spin-1 (260 of 311) done in 2.91 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 0.68 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 0.75 sec) 2gly_DIIS-SD-NEB.inp -0.9269735247 OK ( 0.53 sec) 2gly_DIIS-SD-2.inp -1.064907754 OK ( 0.68 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 0.78 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 1.32 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NEB/regtest-2 (261 of 311) done in 4.74 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 3.83 sec) CH3_GPW.inp -7.299545357 OK ( 7.26 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-3 (262 of 311) done in 11.09 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 3.02 sec) Li.inp -7.442887464 OK ( 4.23 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-mp2-1 (263 of 311) done in 7.25 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 1.20 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 1.33 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.47 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 1.28 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-hybrid-1 (264 of 311) done in 5.28 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 1.43 sec) CH3.inp -7.292329551 OK ( 1.79 sec) CH3_svd.inp -7.292329551 OK ( 1.48 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-laplace-mp2-cubic (265 of 311) done in 4.69 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 3.90 sec) CH_pbe_mp2.inp -7.494305861 OK ( 5.63 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-grad (266 of 311) done in 9.53 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 1.96 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 4.55 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-3 (267 of 311) done in 6.51 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 8.50 sec) acid_water_meta.inp -79.84585656 OK ( 1.61 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-meta (268 of 311) done in 10.11 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 9.77 sec) water_xTB_2.inp 0.186821 OK ( 11.44 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/xTB/regtest-stda (269 of 311) done in 21.21 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-optbas H2O-ref.inp -17.14511747 OK ( 0.84 sec) H2-ref.inp -1.118368934 OK ( 0.76 sec) opt-1.inp -455.31086 OK ( 2.44 sec) opt-2.inp -539.0414 OK ( 2.22 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-optbas (270 of 311) done in 6.27 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 5.38 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-almo-eda (271 of 311) done in 5.38 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -0.9857597201 OK ( 5.56 sec) Cubic_RPA_RSE_H2.inp -1.169521791 OK ( 1.42 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-ri-rpa-rse (272 of 311) done in 6.98 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 0.89 sec) HeH-cdft-state-1.inp 0.04840644458 OK ( 1.08 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 0.99 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 0.45 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-3-1 (273 of 311) done in 3.41 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.1553462 OK ( 4.78 sec) H2O_B2PLYP.inp -76.29487275 OK ( 2.03 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-1 (274 of 311) done in 6.81 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 0.57 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.40 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.37 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.39 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.42 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 0.39 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-pao-3 (275 of 311) done in 2.55 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 2.68 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 1.57 sec) no-gapw-nics.inp 16507 OK ( 0.75 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-3 (276 of 311) done in 5.00 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.33 sec) H-0.inp -0.3192583848 OK ( 0.20 sec) H2-0.inp -0.9932808812 OK ( 0.24 sec) H2.inp -0.03730516777 OK ( 0.22 sec) H2O-MNDO.inp -12.91304835 OK ( 0.50 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SE/regtest-3-1 (277 of 311) done in 1.49 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.28 sec) ch2o_t02.inp 0.7122767748 OK ( 0.29 sec) ch2o_t03.inp 0.7555342178 OK ( 0.42 sec) ch2o_t04.inp 0.7187561347 OK ( 0.35 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-debug (278 of 311) done in 1.34 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 10.91 sec) bn1.inp 27 OK ( 0.61 sec) ch1.inp -12.18193778 OK ( 0.56 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-kp-3 (279 of 311) done in 12.07 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 0.42 sec) CH3OH_periodic.inp 2.456029 OK ( 0.32 sec) graphite.inp -1.073313 OK ( 0.75 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.40 sec) graphite_REPEAT.inp 0.006058 OK ( 0.63 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-properties/resp (280 of 311) done in 2.52 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/optimize_input/regtest-1 argon-ref.inp - OK ( 0.17 sec) driver.inp 107.2347064 OK ( 0.42 sec) driver-restart.inp 107.6965059 OK ( 0.46 sec) driver-stride.inp 107.2343389 OK ( 0.23 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/optimize_input/regtest-1 (281 of 311) done in 1.27 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.22 sec) tb_d3.inp -5.762887726 OK ( 0.28 sec) tb_d3bj.inp -5.76508212 OK ( 0.27 sec) tb_d2.inp -5.851630529 OK ( 0.31 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/DFTB/regtest-vdw (282 of 311) done in 1.08 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 2.09 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 2.14 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-2 (283 of 311) done in 4.24 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 0.63 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 0.74 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 0.74 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.56 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NEB/regtest-1 (284 of 311) done in 2.67 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.27 sec) LJ10_minhop_2.inp -0.028422124 OK ( 0.23 sec) LJ10_mincrawl_1.inp -0.028421639 OK ( 0.65 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/SWARM/regtest-glbopt-1 (285 of 311) done in 1.15 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-linearscaling test-shrt.inp - OK ( 0.54 sec) w3-filter.inp -51.14051793 OK ( 0.50 sec) w3-filter-2.inp -78.3055508 OK ( 0.32 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-linearscaling (286 of 311) done in 1.36 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-as h2o.inp -17.12434837 OK ( 1.20 sec) be.inp -14.49107601 OK ( 4.44 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-as (287 of 311) done in 5.64 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 2.72 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 2.14 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FE/regtest-3 (288 of 311) done in 4.86 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-field efield.inp - OK ( 0.22 sec) dfield.inp - OK ( 0.18 sec) efield_md.inp 0.003747604587 OK ( 0.77 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/Fist/regtest-field (289 of 311) done in 1.17 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-negf-fft li_chain_kp.inp - OK ( 4.07 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-negf-fft (290 of 311) done in 4.07 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -5900.56521 OK ( 1.35 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 2.27 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-stress-numer (291 of 311) done in 3.62 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 5.31 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sccs-2 (292 of 311) done in 5.31 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 0.90 sec) HeH-cdft-1.inp 0.1552195047 OK ( 0.81 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-cdft-hirshfeld-3 (293 of 311) done in 1.71 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 2.91 sec) he2_bug_disp.inp 144.732 OK ( 0.70 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-nmr-2 (294 of 311) done in 3.61 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -5900.566333 OK ( 1.35 sec) CH3_pbe_mp2_an.inp -24635.90863 OK ( 2.25 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-double-hybrid-stress (295 of 311) done in 3.60 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.28 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-wfn-restart (296 of 311) done in 0.28 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FARMING/regtest-2 farming-1.inp - OK ( 0.63 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FARMING/regtest-2 (297 of 311) done in 0.63 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-iao ch2o.inp - OK ( 0.90 sec) gapw.inp - OK ( 0.93 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-iao (298 of 311) done in 1.83 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-negf li_chain.inp - OK ( 2.70 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-negf (299 of 311) done in 2.70 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 1.93 sec) h2o_f02.inp -17.14073254 OK ( 3.04 sec) h2o_exciton_descriptors.inp 1.8936 OK ( 1.98 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-tddfpt-prop (300 of 311) done in 6.94 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 0.76 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-lrigpw (301 of 311) done in 0.76 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.54 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.47 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/NEB/regtest-3 (302 of 311) done in 1.01 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 0.86 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-fftw (303 of 311) done in 0.86 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 1.47 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-sto (304 of 311) done in 1.47 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/TAMC/regtest dimer.inp -31.33601078 OK ( 2.26 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/TAMC/regtest (305 of 311) done in 2.26 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 1.87 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-gw-ic-model (306 of 311) done in 1.87 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-shell-pol input_rigid.inp -179.0211518 OK ( 5.97 sec) input_shell.inp -179.0211518 OK ( 5.53 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QMMM/QS/regtest-shell-pol (307 of 311) done in 11.50 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 2.49 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/FE/regtest-2 (308 of 311) done in 2.49 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS C.inp -5.338630598 OK ( 3.02 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS (309 of 311) done in 3.02 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-harris 2H2O_t01.inp -34.57051585 OK ( 0.96 sec) ft1.inp - OK ( 2.55 sec) fl1.inp - OK ( 2.64 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-harris (310 of 311) done in 6.15 sec >>> /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-fftw-wisdom test_wisdom_export.inp -1.088792074 OK ( 5.33 sec) test_wisdom_import.inp -1.088792074 OK ( 0.16 sec) <<< /opt/cp2k/build/bin/TEST-2025-07-09_07-16-35/QS/regtest-fftw-wisdom (311 of 311) done in 5.49 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=53.83, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=10.96, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=8.69, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=6.48, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=4.82, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=2.95, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3740 Total number of tests 3740 Summary: correct: 3740 / 3740; 7min Status: OK *************************** Testing ended ****************************** + exit 0 Removing intermediate container f3c20b0407f8 ---> 3f267aab29ac Step 16/17 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in a59f002cc3a2 Removing intermediate container a59f002cc3a2 ---> 603d2ad372b2 Step 17/17 : ENTRYPOINT [] ---> Running in 51df1280507a Removing intermediate container 51df1280507a ---> 6eb8843dd1ec [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 6eb8843dd1ec Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-gcc9:master Pushing new image... done. #################### Running Image cp2k-gcc9 #################### EndDate: 2025-07-09 07:25:25+00:00