StartDate: 2023-12-02 07:52:04+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: b263019182a81f50cd70653ab7c48fb92fe52198 CommitTime: 2023-12-01 17:05:07 +0100 CommitAuthor: Juerg Hutter CommitSubject: Add time and function value output to IBO localization (#3142) #################### Building Image cp2k-minimal #################### Dockerfile: /tools/docker/Dockerfile.test_minimal Build-Path: / Build-Args: GIT_COMMIT_SHA=b263019182a81f50cd70653ab7c48fb92fe52198 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 386.9MB Step 1/43 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 5e8117c0bd28: Pulling fs layer 5e8117c0bd28: Verifying Checksum 5e8117c0bd28: Download complete 5e8117c0bd28: Pull complete Digest: sha256:8eab65df33a6de2844c9aefd19efe8ddb87b7df5e9185a4ab73af936225685bb Status: Downloaded newer image for ubuntu:22.04 ---> b6548eacb063 Step 2/43 : WORKDIR /opt/cp2k-toolchain ---> Running in 0845bdfc5cd6 Removing intermediate container 0845bdfc5cd6 ---> 4837c1cd0588 Step 3/43 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> a15ccb573a5a Step 4/43 : RUN ./install_requirements.sh ubuntu:22.04 ---> Running in 102caa5958bf Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.10-minimal:amd64. (Reading database ... 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Setting up file (1:5.41-3ubuntu0.1) ... Setting up libgomp1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up perl-modules-5.34 (5.34.0-3ubuntu1.3) ... Setting up bzip2 (1.0.8-5build1) ... Setting up libopts25:amd64 (1:5.18.16-4) ... Setting up xxd (2:8.2.3995-1ubuntu2.13) ... Setting up libasan6:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libsasl2-modules-db:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up autotools-dev (20220109.1) ... Setting up libtirpc-dev:amd64 (1.3.2-2ubuntu0.1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... Setting up make (4.3-4.1build1) ... Setting up libmpfr6:amd64 (4.1.0-3build3) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build4) ... Setting up libsigsegv2:amd64 (2.13-1ubuntu3) ... Setting up libquadmath0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libmpc3:amd64 (1.2.1-2build1) ... Setting up libatomic1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up patch (2.7.6-7build2) ... Setting up libgc1:amd64 (1:8.0.6-1.1build1) ... Setting up libltdl7:amd64 (2.4.6-15build2) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up libssh-4:amd64 (0.9.6-2ubuntu0.22.04.1) ... Setting up libgfortran5:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libubsan1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up nano (6.2-1) ... update-alternatives: using /bin/nano to provide /usr/bin/editor (editor) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/editor.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group editor) doesn't exist update-alternatives: using /bin/nano to provide /usr/bin/pico (pico) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/pico.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group pico) doesn't exist Setting up libnsl-dev:amd64 (1.3.0-2build2) ... Setting up libcrypt-dev:amd64 (1:4.4.27-1) ... Setting up libmpdec3:amd64 (2.5.1-2build2) ... Setting up git-man (1:2.34.1-1ubuntu1.10) ... Setting up libbinutils:amd64 (2.38-4ubuntu2.3) ... Setting up libisl23:amd64 (0.24-2build1) ... Setting up libc-dev-bin (2.35-0ubuntu3.4) ... Setting up openssl (3.0.2-0ubuntu1.12) ... Setting up readline-common (8.1.2-1) ... Setting up libcc1-0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up liblsan0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libitm1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libgdbm6:amd64 (1.23-1) ... Setting up libicu70:amd64 (70.1-2) ... Setting up libtsan0:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libctf0:amd64 (2.38-4ubuntu2.3) ... Setting up cpp-11 (11.4.0-1ubuntu1~22.04) ... Setting up libopts25-dev:amd64 (1:5.18.16-4) ... Setting up libreadline8:amd64 (8.1.2-1) ... Setting up m4 (1.4.18-5ubuntu2) ... Setting up libldap-2.5-0:amd64 (2.5.16+dfsg-0ubuntu0.22.04.1) ... Setting up libpython3.10-stdlib:amd64 (3.10.12-1~22.04.3) ... Setting up ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 137 added, 0 removed; done. Setting up libgdbm-compat4:amd64 (1.23-1) ... Setting up libgcc-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up cpp (4:11.2.0-1ubuntu1) ... Setting up libc6-dev:amd64 (2.35-0ubuntu3.4) ... Setting up libxml2:amd64 (2.9.13+dfsg-1ubuntu0.3) ... Setting up guile-2.2-libs:amd64 (2.2.7+1-6build2) ... Setting up libpython3-stdlib:amd64 (3.10.6-1~22.04) ... Setting up binutils-x86-64-linux-gnu (2.38-4ubuntu2.3) ... Setting up libperl5.34:amd64 (5.34.0-3ubuntu1.3) ... Setting up python3.10 (3.10.12-1~22.04.3) ... Setting up libgfortran-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libcurl3-gnutls:amd64 (7.81.0-1ubuntu1.14) ... Setting up python3 (3.10.6-1~22.04) ... Setting up binutils (2.38-4ubuntu2.3) ... Setting up perl (5.34.0-3ubuntu1.3) ... Setting up libdpkg-perl (1.21.1ubuntu2.2) ... Setting up autoconf (2.71-2) ... Setting up libstdc++-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu9.2) ... Setting up gcc-11 (11.4.0-1ubuntu1~22.04) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist Setting up libtool (2.4.6-15build2) ... Setting up g++-11 (11.4.0-1ubuntu1~22.04) ... Setting up gcc (4:11.2.0-1ubuntu1) ... Setting up autogen (1:5.18.16-4) ... Setting up liberror-perl (0.17029-1) ... Setting up pkg-config (0.29.2-1ubuntu3) ... Setting up git (1:2.34.1-1ubuntu1.10) ... Setting up gfortran-11 (11.4.0-1ubuntu1~22.04) ... Setting up g++ (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) doesn't exist Setting up libtool-bin (2.4.6-15build2) ... Setting up gfortran (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) doesn't exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) doesn't exist Processing triggers for libc-bin (2.35-0ubuntu3.4) ... Processing triggers for ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container 102caa5958bf ---> e485de736136 Step 5/43 : RUN mkdir scripts ---> Running in 47cfb973008c Removing intermediate container 47cfb973008c ---> f016a0febc86 Step 6/43 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> c67a8c9ca45f Step 7/43 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> e0fa91f4097f Step 8/43 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Running in 06f141416dbf WARNING: (./install_cp2k_toolchain.sh, line 335) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container 06f141416dbf ---> 90667275a9bb Step 9/43 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 682bb819c53e Step 10/43 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 930979b9536e ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.24.tar.gz OpenBLAS-0.3.24.tar.gz: OK Checksum of OpenBLAS-0.3.24.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.27.6-linux-x86_64.sh cmake-3.27.6-linux-x86_64.sh: OK Checksum of cmake-3.27.6-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.27.6 Step cmake took 5.00 seconds. Removing intermediate container 930979b9536e ---> 5082aef842ad Step 11/43 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 7f079abe3a62 Step 12/43 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in f97e0f758c45 ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-4.0.3.tar.gz mpich-4.0.3.tar.gz: OK Checksum of mpich-4.0.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-4.0.3 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/bin Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/lib Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpifort Step mpich took 264.00 seconds. Removing intermediate container f97e0f758c45 ---> f535c7a01f94 Step 13/43 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 1c511a69d37e Step 14/43 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in b335d74ba53f ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.24.tar.gz OpenBLAS-0.3.24.tar.gz: OK Checksum of OpenBLAS-0.3.24.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.24 Installing OpenBLAS library for target ZEN Step openblas took 72.00 seconds. Removing intermediate container b335d74ba53f ---> 1f4553b3bd10 Step 15/43 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> c1ec0a819ae7 Step 16/43 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in edb68a0cb02c ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 39.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 257.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-6.2.2.tar.gz libxc-6.2.2.tar.gz: OK Checksum of libxc-6.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-6.2.2 Step libxc took 51.00 seconds. Removing intermediate container edb68a0cb02c ---> 600c6f5d76bc Step 17/43 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 5748327fc2c4 Step 18/43 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 4e00a72e8743 ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-1.17.tar.gz libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.17 Step libxsmm took 10.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz scalapack-2.2.1.tgz: OK Checksum of scalapack-2.2.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.1 Step scalapack took 12.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.2.tar.gz Tiled-MM-v2.2.tar.gz: OK Checksum of Tiled-MM-v2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 21.00 seconds. Removing intermediate container 4e00a72e8743 ---> 1df20010bc60 Step 19/43 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> ac06c06caeb1 Step 20/43 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 325d698ea657 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2023.05.001.tar.gz elpa-2023.05.001.tar.gz: OK Checksum of elpa-2023.05.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2023.05.001/cpu Step elpa took 53.00 seconds. ==================== Installing PT-Scotch ==================== wget --quiet https://www.cp2k.org/static/downloads/scotch_6.0.0.tar.gz scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scotch-6.0.0 Step ptscotch took 5.00 seconds. ==================== Installing SuperLU_DIST ==================== wget --quiet https://www.cp2k.org/static/downloads/superlu_dist_6.1.0.tar.gz superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/superlu_dist-6.1.0 Step superlu took 7.00 seconds. ==================== Installing PEXSI ==================== wget --quiet https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pexsi-1.2.0 Step pexsi took 54.00 seconds. Removing intermediate container 325d698ea657 ---> c36b7959a207 Step 21/43 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 144b13563716 Step 22/43 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 8adf7b310ac3 ==================== Installing QUIP ==================== wget --quiet https://www.cp2k.org/static/downloads/QUIP-0.9.10.tar.gz QUIP-0.9.10.tar.gz: OK Checksum of QUIP-0.9.10.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz: OK Checksum of fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/quip-0.9.10 Step quip took 203.00 seconds. ==================== Installing gsl ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.7.tar.gz gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 40.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.9.0.tgz plumed-src-2.9.0.tgz: OK Checksum of plumed-src-2.9.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.9.0 Step plumed took 69.00 seconds. Removing intermediate container 8adf7b310ac3 ---> 865fb284f083 Step 23/43 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> d2bda371bc26 Step 24/43 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 25d08c6540c5 ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.2.tar.bz2 hdf5-1.14.2.tar.bz2: OK Checksum of hdf5-1.14.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.2 Step hdf5 took 121.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 20.00 seconds. ==================== Installing spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-1.16.2.tar.gz spglib-1.16.2.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.2 Step spglib took 5.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 15.00 seconds. ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-1.12.1 Step libtorch took 14.00 seconds. Removing intermediate container 25d08c6540c5 ---> 302be6df877f Step 25/43 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 9fb0ebef58b0 Step 26/43 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in ef2253a31206 ==================== Installing spfft ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.0.6.tar.gz SpFFT-1.0.6.tar.gz: OK Checksum of SpFFT-1.0.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.6 Step spfft took 5.00 seconds. ==================== Installing spla ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.5.5.tar.gz SpLA-1.5.5.tar.gz: OK Checksum of SpLA-1.5.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.5.5 Step spla took 6.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.4.3.tar.gz SIRIUS-7.4.3.tar.gz: OK Checksum of SIRIUS-7.4.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.4.3 Step sirius took 68.00 seconds. Removing intermediate container ef2253a31206 ---> f16844ac8aec Step 27/43 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> d6e4759503c0 Step 28/43 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 0a181329fccb ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 0a181329fccb ---> 1b5e89aae3c9 Step 29/43 : WORKDIR /opt/cp2k ---> Running in 6765c6e39d66 Removing intermediate container 6765c6e39d66 ---> 562fa349ecb1 Step 30/43 : COPY ./Makefile . ---> 484933b6998e Step 31/43 : COPY ./src ./src ---> f1ec7ced6ea5 Step 32/43 : COPY ./exts ./exts ---> e60a6a42b55a Step 33/43 : COPY ./tools/build_utils ./tools/build_utils ---> 22183e201566 Step 34/43 : COPY ./arch/minimal.sdbg /opt/cp2k/arch/ ---> eb7b1727c707 Step 35/43 : RUN /bin/bash -c " ln -s /opt/cp2k-toolchain /opt/cp2k/tools/toolchain" ---> Running in 4a6e6460095e Removing intermediate container 4a6e6460095e ---> 2bb7ea42eca9 Step 36/43 : COPY ./data ./data ---> d42ccbb2886f Step 37/43 : COPY ./tests ./tests ---> d492e627b904 Step 38/43 : COPY ./tools/regtesting ./tools/regtesting ---> 95edf85f6220 Step 39/43 : ARG TESTOPTS="" ---> Running in b10e62b0b744 Removing intermediate container b10e62b0b744 ---> c2becfe9582d Step 40/43 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> e284f01f6078 Step 41/43 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh 'minimal' 'sdbg' |& tee report.log && rm -rf regtesting" ---> Running in dd37dfaf41db Compiling cp2k... done. ========== Running Regtests ========== WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Discovering programs ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Removing stale archives for sdbg ... Resolving dependencies for sdbg ... make -C /opt/cp2k/exts/dbcsr -f /opt/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/opt/cp2k/arch/minimal.sdbg \ LIBDIR=/opt/cp2k/lib/minimal/sdbg/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/minimal/sdbg/exts/dbcsr \ USE_ACCEL="" \ ACC="" \ ACCFLAGS="" Removing stale archives ... Resolving dependencies ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available echo unknown revision > "/opt/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: ------------------------- System information ----------------------------- Linux 5.15.107+ x86_64 ldd (Ubuntu GLIBC 2.35-0ubuntu3.4) 2.35 --------------------------- Resource limits ------------------------------ RESOURCE DESCRIPTION SOFT HARD UNITS AS address space limit unlimited unlimited bytes CORE max core file size 0 0 bytes CPU CPU time unlimited unlimited seconds DATA max data size unlimited unlimited bytes FSIZE max file size unlimited unlimited bytes LOCKS max number of file locks held unlimited unlimited locks MEMLOCK max locked-in-memory address space 65536 65536 bytes MSGQUEUE max bytes in POSIX mqueues 819200 819200 bytes NICE max nice prio allowed to raise 0 0 NOFILE max number of open files 1048576 1048576 files NPROC max number of processes unlimited unlimited processes RSS max resident set size unlimited unlimited bytes RTPRIO max real-time priority 0 0 RTTIME timeout for real-time tasks unlimited unlimited microsecs SIGPENDING max number of pending signals 515269 515269 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ # Minimal arch file for CP2K, with minimal dependencies. # With this setup, all of CP2K can be pasted together in a single .f90 file: # https://www.dropbox.com/s/18oi02srbot3h9p/cp2k_single_file.f90.gz CC = gcc -g CXX = g++ -g AR = ar -r FC = gfortran -g LD = gfortran CFLAGS = -fopenmp FCFLAGS = -fopenmp -ffree-form LDFLAGS = -fopenmp LIBS = -lopenblas -------------------------- Build-Tools ----------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available =========== FC (sdbg) =========== gfortran -g --version GNU Fortran (Ubuntu 11.4.0-1ubuntu1~22.04) 11.4.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== CC (sdbg) =========== gcc -g --version gcc (Ubuntu 11.4.0-1ubuntu1~22.04) 11.4.0 Copyright (C) 2021 Free Software Foundation, Inc. This is free software; see the source for copying conditions. There is NO warranty; not even for MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. =========== AR (sdbg) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.38 Copyright (C) 2022 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (sdbg) ========== make --version GNU Make 4.3 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2020 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (sdbg) ========= /usr/bin/env python3 --version Python 3.10.12 ----------------------- External Modules --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.6.0 (2023-07-10) ---------------------------- Modules ------------------------------------- Module system not installed. WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 1 OpenMP threads: 1 GPU devices: 0 Workers: 32 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51 MPI exec: ['mpiexec'] Smoke test: False Valgrind: False Keepalive: False Flag slow: False Debug: False ARCH: minimal VERSION: sdbg Flags: omp ------------------------------------------------------------------------ Copying test files ... done Skipping UNIT/nequip_unittest because its requirements are not satisfied. Skipping QS/regtest-as-3 because its requirements are not satisfied. Skipping QS/regtest-as-2 because its requirements are not satisfied. Skipping QS/regtest-dcdft-force because its requirements are not satisfied. Skipping QS/regtest-dcdft-hfx 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-ri-rpa-grad because its requirements are not satisfied. Skipping QS/regtest-sos-mp2-grad because its requirements are not satisfied. Skipping QS/regtest-ri-rpa because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-solvers because its requirements are not satisfied. Skipping QS/regtest-rpa-cubic-scaling because its requirements are not satisfied. Skipping QS/regtest-rpa-cubic-scaling-2 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-numer-laplace because its requirements are not satisfied. Skipping QS/regtest-ec-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-laplace because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-numer-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-numer-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-stress-meta because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-grad-meta because its requirements are not satisfied. Skipping QS/regtest-admm-libxc because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-stress-numer because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-grad-numer because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-stress because its requirements are not satisfied. Skipping QS/regtest-mp2-lr-grad because its requirements are not satisfied. Skipping QS/regtest-mp2-lr-stress because its requirements are not satisfied. Skipping QS/regtest-ri-mp2-opt because its requirements are not satisfied. Skipping QS/regtest-mp2-block because its requirements are not satisfied. Skipping QS/regtest-mp2-admm-grad because its requirements are not satisfied. Skipping QS/regtest-hfx-ri-2 because its requirements are not satisfied. Skipping QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-gapw_xc because its requirements are not satisfied. Skipping LIBTEST/libvori because its requirements are not satisfied. Skipping LIBTEST/libbqb because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping TMC/regtest because its requirements are not satisfied. Skipping TMC/regtest_ana_post_proc because its requirements are not satisfied. Skipping QS/regtest-admm-gapw because its requirements are not satisfied. Skipping QS/regtest-rs-dhft because its requirements are not satisfied. Skipping QS/regtest-sos-mp2-lr because its requirements are not satisfied. Skipping QS/regtest-rpa-lr because its requirements are not satisfied. Skipping QS/regtest-mp2-lr because its requirements are not satisfied. Skipping QS/regtest-xastdp because its requirements are not satisfied. Skipping QS/regtest-gw2x because its requirements are not satisfied. Skipping QS/regtest-negf-fft because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-axk because its requirements are not satisfied. Skipping QS/regtest-ri-rpa-rse because its requirements are not satisfied. Skipping QS/regtest-cdft-hirshfeld-2 because its requirements are not satisfied. Skipping SIRIUS/regtest-1 because its requirements are not satisfied. Skipping QS/regtest-embed because its requirements are not satisfied. Skipping QS/regtest-tddfpt because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-gapw because its requirements are not satisfied. Skipping QS/regtest-tddfpt-gapw because its requirements are not satisfied. Skipping QS/regtest-tddfpt-admm because its requirements are not satisfied. Skipping QS/regtest-debug-2 because its requirements are not satisfied. Skipping QS/regtest-debug-3 because its requirements are not satisfied. Skipping QS/regtest-debug-4 because its requirements are not satisfied. Skipping QS/regtest-debug-5 because its requirements are not satisfied. Skipping QS/regtest-debug-6 because its requirements are not satisfied. Skipping QS/regtest-debug-7 because its requirements are not satisfied. Skipping QS/regtest-stda-force because its requirements are not satisfied. Skipping QS/regtest-stda-force-2 because its requirements are not satisfied. Skipping QS/regtest-stda-force-3 because its requirements are not satisfied. Skipping QS/regtest-stda-force-4 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-force-3 because its requirements are not satisfied. Skipping QS/regtest-elpa-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-2 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-3 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-4 because its requirements are not satisfied. Skipping QS/regtest-tddfpt-soc because its requirements are not satisfied. Skipping QS/regtest-stda because its requirements are not satisfied. Skipping QS/regtest-mp2-stress because its requirements are not satisfied. Skipping QS/regtest-kg because its requirements are not satisfied. Skipping QS/regtest-ec because its requirements are not satisfied. Skipping QS/regtest-ec-force because its requirements are not satisfied. Skipping QS/regtest-hfx because its requirements are not satisfied. Skipping QS/regtest-admm-type because its requirements are not satisfied. Skipping QS/regtest-admm-qps because its requirements are not satisfied. Skipping QS/regtest-admm-qps-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-grad-1 because its requirements are not satisfied. Skipping QS/regtest-ps-implicit-1-3 because its requirements are not satisfied. Skipping QS/regtest-as-1 because its requirements are not satisfied. Skipping QS/regtest-libxc because its requirements are not satisfied. Skipping QS/regtest-gw-cubic because its requirements are not satisfied. Skipping QS/regtest-gw-kpoints because its requirements are not satisfied. Skipping QS/regtest-scalable-gw because its requirements are not satisfied. Skipping QS/regtest-kp-1 because its requirements are not satisfied. Skipping QS/regtest-kp-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-wfn-fitting because its requirements are not satisfied. Skipping QS/regtest-gapw because its requirements are not satisfied. Skipping QS/regtest-hfx-periodic because its requirements are not satisfied. Skipping QS/regtest-tddfpt-stda because its requirements are not satisfied. Skipping QS/regtest-tddfpt-lri because its requirements are not satisfied. Skipping QS/regtest-gpw-1 because its requirements are not satisfied. Skipping QS/regtest-gapw-4 because its requirements are not satisfied. Skipping QS/regtest-ri-mp2 because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-3 because its requirements are not satisfied. Skipping QS/regtest-admm-4 because its requirements are not satisfied. Skipping QS/regtest-hfx-ri because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-2 because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-admm because its requirements are not satisfied. Skipping QS/regtest-kp-hfx-ri-admm-2 because its requirements are not satisfied. Skipping QMMM/QS/regtest-cdft because its requirements are not satisfied. Skipping QS/regtest-gw because its requirements are not satisfied. Skipping QS/regtest-ps-implicit-1-1 because its requirements are not satisfied. Skipping QS/regtest-dft-vdw-corr-2 because its requirements are not satisfied. Skipping QS/regtest-hybrid-4 because its requirements are not satisfied. Skipping QS/regtest-mom-2 because its requirements are not satisfied. Skipping QS/regtest-hfx-block because its requirements are not satisfied. Skipping QS/regtest-ps-implicit-1-2 because its requirements are not satisfied. Skipping QS/regtest-admm-1 because its requirements are not satisfied. Skipping QS/regtest-admm-3 because its requirements are not satisfied. Skipping QS/regtest-admm-2 because its requirements are not satisfied. Skipping QS/regtest-admm-dm because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping QS/regtest-sparsity because its requirements are not satisfied. Skipping QS/regtest-hybrid-3 because its requirements are not satisfied. Skipping QS/regtest-hfx-stress because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2 because its requirements are not satisfied. Skipping QS/regtest-cdft-3 because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2-cubic because its requirements are not satisfied. Skipping QS/regtest-ri-laplace-mp2-cubic-2 because its requirements are not satisfied. Skipping QS/regtest-mp2-4 because its requirements are not satisfied. Skipping QS/regtest-mp2-2 because its requirements are not satisfied. Skipping QMMM/QS/regtest-gapw because its requirements are not satisfied. Skipping QS/regtest-mp2-3 because its requirements are not satisfied. Skipping QS/regtest-hybrid-2 because its requirements are not satisfied. Skipping QS/regtest-as because its requirements are not satisfied. Skipping QS/regtest-as-dft because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-3 because its requirements are not satisfied. Skipping QS/regtest-gw-ic-model because its requirements are not satisfied. Skipping QS/regtest-gpw-9 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-1 because its requirements are not satisfied. Skipping QS/regtest-lsroks because its requirements are not satisfied. Skipping QS/regtest-mp2-1 because its requirements are not satisfied. Skipping QS/regtest-double-hybrid-2 because its requirements are not satisfied. Skipping QS/regtest-ed because its requirements are not satisfied. Skipping QS/regtest-hfx-2 because its requirements are not satisfied. Skipping QS/regtest-hybrid-1 because its requirements are not satisfied. Skipping QS/regtest-elpa-qr because its requirements are not satisfied. Skipping QS/regtest-spgr because its requirements are not satisfied. Skipping QS/regtest-fftw because its requirements are not satisfied. Skipping QS/regtest-elpa because its requirements are not satisfied. Skipping QS/regtest-cusolver 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-plumed2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Skipping Fist/regtest-nequip because its requirements are not satisfied. Skipping Fist/regtest-allegro because its requirements are not satisfied. Launched 205 test directories and 32 worker... >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/memory_utilities_unittest (1 of 205) done in 0.05 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 0.05 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/parallel_rng_types_unittest (2 of 205) done in 0.05 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/dbt_tas_unittest dbt_tas_unittest - OK ( 0.35 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/dbt_tas_unittest (3 of 205) done in 0.35 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/grid_unittest grid_unittest - OK ( 0.36 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/grid_unittest (4 of 205) done in 0.36 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 0.67 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/libcp2k_unittest (5 of 205) done in 0.67 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-wfn-restart H2O-wfn-restart-check.inp -17.15216015 OK ( 0.73 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-wfn-restart (6 of 205) done in 0.73 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/dbt_unittest dbt_unittest - OK ( 1.28 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/UNIT/dbt_unittest (7 of 205) done in 1.28 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 4.91 sec) HeH-cdft-1.inp 0.1552195047 OK ( 3.99 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-hirshfeld-3 (8 of 205) done in 8.89 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 4.55 sec) He+-noconstraint.inp -2.050079345 OK ( 0.75 sec) H-noconstraint.inp -0.4573446578 OK ( 0.84 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.85 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.84 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.89 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.91 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-hirshfeld (9 of 205) done in 9.62 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14044134 OK ( 2.40 sec) H2O-32-xtb-ls-2.inp -46.14989722 OK ( 0.73 sec) H2O-32-xtb-ls-3.inp -92.31466215 OK ( 0.86 sec) H2O-32-xtb-ls-4.inp -92.31466097 OK ( 1.33 sec) H2O-32-xtb-ls-5.inp -92.31466182 OK ( 1.29 sec) H2O-32-xtb-ls-6.inp -92.31466097 OK ( 1.30 sec) H2O-32-xtb-ls-7.inp -92.3146618 OK ( 1.32 sec) H2O-32-xtb-ls-8.inp -92.31466182 OK ( 1.32 sec) H2O-xtb-tc2-1.inp -92.31466108 OK ( 1.30 sec) H2O-xtb-tc2-2.inp -92.31466108 OK ( 1.23 sec) H2O-32-xtb-trs4.inp -46.14989725 OK ( 0.68 sec) H2O-32-xtb-trs4-dyn.inp -46.14989725 OK ( 0.72 sec) h2o_vib.inp 1465.675518 OK ( 3.09 sec) tmol.inp -41.90845661 OK ( 0.64 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-4 (10 of 205) done in 18.19 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900559452 OK ( 6.49 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 14.08 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-double-hybrid-stress (11 of 205) done in 20.57 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900559452 OK ( 8.09 sec) CH3_pbe_mp2_an.inp -2.463590863 OK ( 15.43 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-double-hybrid-stress-numer (12 of 205) done in 23.53 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-negf li_chain.inp - OK ( 27.27 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-negf (13 of 205) done in 27.27 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 5.80 sec) h2o_f13.inp -5.768600886 OK ( 6.08 sec) h2o_f14.inp -5.768600886 OK ( 6.90 sec) h2o_f18.inp -5.769593107 OK ( 13.09 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-stda-force (14 of 205) done in 31.87 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-stda water_xTB.inp 0.125917 OK ( 23.53 sec) water_xTB_2.inp 0.186821 OK ( 23.46 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-stda (15 of 205) done in 47.00 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 2.23 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 4.79 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 9.50 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 8.79 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 4.15 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 3.10 sec) He2H-mixed-cdft-2.inp -7.903685242 OK ( 3.13 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 2.37 sec) He2H-mixed-cdft-4.inp -6.73674734 OK ( 13.77 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-5 (16 of 205) done in 51.84 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 0.40 sec) ch2o_t02.inp 1.089157505 OK ( 0.43 sec) ch2o_t03.inp 1.148191818 OK ( 3.40 sec) ch2o_t04.inp 1.098296622 OK ( 14.28 sec) ch2o_t05.inp 22.68436521 OK ( 0.46 sec) ch2o_t06.inp 22.97618887 OK ( 3.43 sec) ch2o_t07.inp 0.9541018349 OK ( 1.00 sec) ch2o_t08.inp 0.963128389 OK ( 17.39 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 1.06 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.29 sec) ch3br_atprop_nonbond.inp -11.78112909 OK ( 14.76 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-debug (17 of 205) done in 56.92 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 0.53 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 0.53 sec) w512_pint_nose.inp 9.578071153 OK ( 3.25 sec) w512_pint_gle.inp -3.5646497 OK ( 3.28 sec) w512_pint_pile.inp 3.107998057 OK ( 5.41 sec) w512_pint_piglet.inp 218.9911465 OK ( 12.24 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 6.36 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 7.00 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 7.68 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.94 sec) he32_density.inp -2.141557593e-05 OK ( 8.06 sec) he32_only_worm.inp 0.0003284803258 OK ( 0.33 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 0.25 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 0.77 sec) water-in-helium-striding.inp 0.09214963489 OK ( 0.87 sec) water_in_helium_nnp.inp 0.1885428482 OK ( 4.29 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Pimd/regtest-2 (18 of 205) done in 61.77 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 41.22 sec) CH_pbe_mp2.inp -7.566477297 OK ( 31.62 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-double-hybrid-grad-numer (19 of 205) done in 72.84 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 0.26 sec) h2o_rtp.inp -5.765391523 OK ( 14.34 sec) h2o_emd.inp -5.766214838 OK ( 6.27 sec) si8_wan.inp -14.36325382 OK ( 4.55 sec) si_kp.inp -14.73032999 OK ( 5.82 sec) tmol.inp -41.90845661 OK ( 0.90 sec) ch2o.inp -7.844565703 OK ( 0.33 sec) ch2o_print.inp -7.844565703 OK ( 0.41 sec) ch2o_cube.inp -7.844565703 OK ( 4.27 sec) ch2o_dens.inp -7.844565703 OK ( 3.62 sec) ch2o_loc.inp -13.55045388 OK ( 1.67 sec) ch2o_mos.inp -7.844565703 OK ( 1.31 sec) si_print.inp -14.73032999 OK ( 4.29 sec) si_band.inp -14.73032999 OK ( 3.83 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.34 sec) graphite-stm.inp -7.914032283 OK ( 18.33 sec) si_dos.inp -14.73032999 OK ( 3.79 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-3 (20 of 205) done in 74.32 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 18.79 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 63.83 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-corr_dipm (21 of 205) done in 82.62 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 29.46 sec) CH_pbe_mp2.inp -7.494305861 OK ( 61.56 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-double-hybrid-grad (22 of 205) done in 91.03 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-2 H2O-field-gopt.inp -5.769708187 OK ( 8.67 sec) H2O-field-gopt-lsd.inp -5.769707972 OK ( 6.45 sec) H2O-field.inp - OK ( 12.04 sec) H2O-field-lsd.inp -5.769592333 OK ( 1.78 sec) HF-field.inp -5.628133293 OK ( 3.88 sec) HF-field-gopt.inp -5.663678311 OK ( 7.95 sec) HF-field-debug.inp - OK ( 22.72 sec) HF-dfilter-debug.inp - OK ( 12.63 sec) HF-dfield-gopt.inp -5.660658889 OK ( 5.52 sec) HF-dfield.inp -5.660522424 OK ( 1.94 sec) HF-dfield-debug.inp - OK ( 13.07 sec) HF-loc-field.inp -5.652863033 OK ( 0.24 sec) HF-loc-field-gopt.inp -5.670046543 OK ( 3.25 sec) HF-loc-field-debug.inp - OK ( 1.24 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-2 (23 of 205) done in 101.41 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/ATOM/regtest-pseudo C-HF-q4.inp 7.454122722 OK ( 16.50 sec) C-HF-q4-semi.inp 7.453233005 OK ( 6.43 sec) C-rsPBE-q4-semi.inp 7.37387583 OK ( 7.67 sec) C-rsPBE-q4-num.inp 7.373875919 OK ( 3.22 sec) C-rsPBE-q4-num-herm.inp 7.373876013 OK ( 2.77 sec) H-B3LYP-q1.inp 2.54286309 OK ( 12.80 sec) O-B97-q6.inp 30.4819188 OK ( 12.95 sec) O-PBE0-q6.inp 2038.86032 OK ( 7.26 sec) O_KG.inp 0.09385716531 OK ( 0.19 sec) C_nlcc_1.inp -6.84135038 OK ( 0.21 sec) C_nlcc_2.inp -6.886838337 OK ( 0.44 sec) C_nlcc_3.inp 21.52067979 OK ( 6.65 sec) C_nlcc_4.inp 1463.215721 OK ( 19.52 sec) upf1.inp -5.352864658 OK ( 0.43 sec) upf2.inp -5.36388612 OK ( 0.36 sec) ecp1.inp -5.362932802 OK ( 0.21 sec) ecp2.inp -5.362932802 OK ( 0.20 sec) ecp3.inp -14.88276637 OK ( 0.20 sec) C_basis1.inp -37.74772165 OK ( 0.31 sec) C_basis2.inp -37.72883537 OK ( 0.18 sec) C_basis3.inp -13.92378274 OK ( 0.33 sec) C_grb.inp -5.360945665 OK ( 0.79 sec) C_grb2.inp -5.360945665 OK ( 0.67 sec) Li_NLCC.inp 0.5527955347 OK ( 1.76 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/ATOM/regtest-pseudo (24 of 205) done in 102.04 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-4 H2O-delta-mag.inp -17.1781662 OK ( 13.93 sec) H2O-delta-lenrep.inp -17.17816512 OK ( 14.75 sec) H2O-vg.inp -17.17816523 OK ( 15.46 sec) H2O-delta-velrepr.inp -17.17816552 OK ( 14.86 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-4 (25 of 205) done in 59.00 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 85.78 sec) tyrosine_NVT.inp -481.7160599 OK ( 21.65 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/SE/regtest-force-mixing (26 of 205) done in 107.44 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 0.93 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 1.53 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 0.91 sec) simple_non-ortho_grid_cpu.inp -18.04976254 OK ( 0.96 sec) simple_non-ortho_grid_dgemm.inp -18.05635371 OK ( 1.12 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 2.12 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 2.29 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 2.12 sec) simple_ortho_grid_cpu.inp -21.04944231 OK ( 2.08 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 2.06 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 21.91 sec) H2O-1_non-ortho_grid_cpu.inp -17.17857472 OK ( 22.07 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 22.26 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 16.98 sec) H2O-1_ortho_grid_cpu.inp -17.17857476 OK ( 16.89 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 17.23 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-grid (27 of 205) done in 133.46 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 0.89 sec) ch2o_geo.inp -7.846529425 OK ( 0.36 sec) ch2o_lsd.inp -7.196501824 OK ( 1.55 sec) ch2o_smear.inp -7.196501824 OK ( 1.33 sec) tmol.inp -41.90845661 OK ( 0.63 sec) h2.inp -1.034582236 OK ( 12.22 sec) h2_kab.inp -0.9981670761 OK ( 12.34 sec) h2o-md.inp -185.1438571 OK ( 19.89 sec) h2o_str.inp -5.765246732 OK ( 10.73 sec) h2o_strsym.inp - OK ( 6.59 sec) h2o-atprop.inp -185.162622 OK ( 21.76 sec) h2o-atprop0.inp -187.4549931 OK ( 2.96 sec) si_geo.inp -14.51194887 OK ( 2.95 sec) si_kp.inp -14.73191413 OK ( 37.02 sec) h2o_dimer.inp -11.54506384 OK ( 1.24 sec) ghost.inp -1.034582219 OK ( 1.60 sec) tcif.inp -27.71649843 OK ( 1.00 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-1 (28 of 205) done in 135.06 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 0.36 sec) ch2o-2.inp -5.750873689 OK ( 0.25 sec) ch2o-3.inp -5.754630608 OK ( 0.65 sec) H+.inp 0.2349995295 OK ( 1.59 sec) ch2o-4.inp -5.750873698 OK ( 0.43 sec) ch2o-5.inp -5.754630634 OK ( 1.10 sec) ch2o.inp -5.750873918 OK ( 0.22 sec) ch2o-r.inp -5.750873918 OK ( 0.20 sec) ch2o-p.inp -5.750873918 OK ( 0.24 sec) co.inp -5.049808951 OK ( 0.21 sec) h2o-1.inp -130.5570116 OK ( 3.12 sec) h2o-2.inp -130.5467146 OK ( 2.40 sec) h2o-3.inp -130.5313545 OK ( 3.41 sec) h2o-4.inp -130.557012 OK ( 3.02 sec) h2o.inp -130.4137813 OK ( 1.42 sec) h2o_hb_corr.inp -12.22019538 OK ( 2.50 sec) ch2o-ot1.inp -5.758177607 OK ( 0.29 sec) ch2o-ot2.inp -5.603009758 OK ( 0.26 sec) ch2o-ot3.inp -5.742387139 OK ( 0.29 sec) ch2o-ot4.inp -5.714822833 OK ( 0.29 sec) ch2o-ot6.inp -5.725190226 OK ( 0.26 sec) h2o-5.inp -130.5570116 OK ( 3.43 sec) test-lsd.inp -5.758787025 OK ( 0.81 sec) fa_atprop.inp -5.754630732 OK ( 0.35 sec) fa2_atprop.inp -5.750873918 OK ( 0.21 sec) h2o_atprop.inp -130.5560941 OK ( 9.52 sec) h2o_md.inp -130.4351152 OK ( 5.80 sec) h2o_emd.inp -4.065227542 OK ( 2.73 sec) h2o_rtp.inp -4.065528557 OK ( 1.15 sec) c2h2_emd_mix.inp -3.915844418 OK ( 3.06 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 2.51 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 2.50 sec) h2o_disp1.inp -130.4137813 OK ( 1.63 sec) h2o_disp2.inp -130.7583561 OK ( 1.92 sec) h2o_disp3.inp -130.7654298 OK ( 8.66 sec) h2o-6.inp -131.2533725 OK ( 9.11 sec) h2o-7.inp -131.2653676 OK ( 12.65 sec) h2o-atprop1.inp -130.7776363 OK ( 16.99 sec) h2o-atprop2.inp -131.6809955 OK ( 17.06 sec) h2o-atprop3.inp -131.3346589 OK ( 8.19 sec) c_kp1.inp -13.76936385 OK ( 2.03 sec) c_kp2.inp -13.76786046 OK ( 3.09 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-scc (29 of 205) done in 135.91 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-scc-2 base1.inp -4.08612338 OK ( 5.87 sec) base2.inp -4.08612338 OK ( 10.22 sec) base3.inp -4.085204604 OK ( 10.69 sec) str1.inp -4.086129009 OK ( 21.55 sec) str2.inp -32.67545045 OK ( 48.11 sec) str3.inp -4.085216098 OK ( 40.12 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-scc-2 (30 of 205) done in 136.57 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.34 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.52 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 34.34 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 34.59 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 33.99 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.34 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.35 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.35 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.35 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.36 sec) he32_only.inp -2.141557593e-05 OK ( 7.98 sec) he32_only_restart.inp -1.437723666e-05 OK ( 6.80 sec) water-in-helium.inp 0.001071754682 OK ( 7.51 sec) water-in-helium-restart.inp 0.001071612015 OK ( 6.35 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 5.91 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 3.39 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 3.28 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Pimd/regtest-1 (31 of 205) done in 146.73 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-5 AdeThyvdW.inp -58.89501836 OK ( 56.86 sec) ice.inp -46.30708081 OK ( 17.02 sec) ice2.inp -46.30708081 OK ( 26.26 sec) Ru_geo.inp -7.012454813 OK ( 18.68 sec) ef_stress1.inp - OK ( 10.37 sec) ef_stress2.inp - OK ( 3.89 sec) ef_stress3.inp - OK ( 13.98 sec) ef_stress4.inp - OK ( 4.45 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/xTB/regtest-5 (32 of 205) done in 151.50 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 3.11 sec) water_3_dist_3.inp 0.001256719512 OK ( 3.04 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.27 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.28 sec) water_massive.inp -6.436711301 OK ( 1.92 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 3.32 sec) acn-3.inp - OK ( 0.85 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.34 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.32 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.33 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.34 sec) ethene_colv3.inp 0.004442206606 OK ( 0.91 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.51 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 1.78 sec) test_pair.inp -0.138093944 OK ( 0.26 sec) test_ub1.inp 3.217393655 OK ( 0.22 sec) test_ub2.inp 2.58076086 OK ( 0.16 sec) mfi.inp 0.4338551681 OK ( 1.22 sec) water_3_dist_inter.inp 0.003135908313 OK ( 3.10 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 3.11 sec) water_3_dist_mix.inp 0.002370362958 OK ( 3.13 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.31 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.33 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.51 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.52 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 3.21 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 3.10 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 2.36 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 2.40 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 2.36 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 2.41 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 2.37 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 3.09 sec) interface.inp -0.5822429949 OK ( 0.24 sec) interface-2.inp - OK ( 0.23 sec) mfi_geo.inp 0.1229559807 OK ( 0.92 sec) mfi_geo2.inp 0.0119785072 OK ( 1.49 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.87 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.95 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.96 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.95 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.95 sec) argon_opt_cell.inp -0.1961398427 OK ( 4.02 sec) argon_opt_cell_ks.inp -0.1951728814 OK ( 3.36 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.01 sec) Si_tersoff.inp -4.927865245 OK ( 1.37 sec) nptf_ortho.inp -1.680093648 OK ( 1.02 sec) nptf_ortho_screen.inp -1.680870798 OK ( 1.00 sec) bonded-1.inp 0.00163326996 OK ( 0.32 sec) bonded-2.inp -0.3217066708 OK ( 0.33 sec) ch4legendre.inp 0.0003377303299 OK ( 0.16 sec) bonded-3.inp 0.00168535489 OK ( 0.31 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-12 (33 of 205) done in 72.93 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-loc_powf run.inp 94.87436555 OK ( 187.52 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-loc_powf (34 of 205) done in 187.52 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 47.26 sec) bn.inp -50.59995923 OK ( 97.85 sec) BNH2-sheet.inp -13.64184838 OK ( 33.84 sec) FH-chain.strong.inp -98.6388508 OK ( 11.12 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-strong (35 of 205) done in 190.08 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 3.53 sec) ZrF2-PM6.inp -986.0593459 OK ( 0.71 sec) Hg_cat.inp -17.608732 OK ( 0.33 sec) Hg_dicat.inp 679.8632992 OK ( 0.19 sec) Hg_dicat2.inp 679.8632992 OK ( 0.18 sec) Hg_dicat3.inp 679.8632992 OK ( 0.16 sec) Fe2.inp -841.181107 OK ( 0.28 sec) FeC.inp -545.0581636 OK ( 0.38 sec) FeH_1cat.inp -427.8308881 OK ( 0.33 sec) FeH_7cat.inp -144.3256927 OK ( 0.26 sec) FeH_8cat.inp -46.77363825 OK ( 0.34 sec) FeH_9cat.inp 11798.83944 OK ( 0.20 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 3.36 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 3.53 sec) CH3Cl2.inp -675.2459016 OK ( 1.40 sec) c2h5cl.inp -567.9566287 OK ( 19.04 sec) sio2.inp -655.2614716 OK ( 3.43 sec) stp1.inp -1789.847133 OK ( 0.32 sec) stp2.inp -1866.81 OK ( 0.37 sec) stp3.inp -1830.577374 OK ( 0.38 sec) stp4.inp -1855.59206 OK ( 0.34 sec) stp6.inp -1789.847133 OK ( 0.32 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 2.03 sec) zn_1w_debug.inp -329.2945494 OK ( 9.55 sec) H2O-32.inp -10178.11028 OK ( 8.25 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.39 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.27 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.25 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.46 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-2-2 (36 of 205) done in 60.59 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.18 sec) O2.inp -23.35034419 OK ( 3.15 sec) H2O-3.inp -23.37414918 OK ( 7.83 sec) N3-rp_colvar.inp -270.2156344 OK ( 16.23 sec) Periclase.inp -44.9984819 OK ( 3.26 sec) Periclase_2.inp -42.82308226 OK ( 7.71 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 2.61 sec) LM-KSDO.inp -5270.281693 OK ( 7.36 sec) LM-KSDO-D.inp -5270.377102 OK ( 11.09 sec) SiO2.inp -2190.754833 OK ( 17.17 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-3-2 (37 of 205) done in 76.58 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 3.00 sec) H2_pao_exp.inp -1.16092089 OK ( 15.94 sec) H2_pao_fock.inp -1.160920879 OK ( 14.37 sec) H2_pao_rotinv.inp -1.160920882 OK ( 6.92 sec) H2_pao_gth.inp -1.160920854 OK ( 10.70 sec) H2_pao_equi.inp -1.16092089 OK ( 15.82 sec) H2_pao_MD.inp -1.160856221 OK ( 11.49 sec) H2_pao_exp_checkgrad.inp - OK ( 2.96 sec) H2_pao_fock_checkgrad.inp - OK ( 4.23 sec) H2_pao_rotinv_checkgrad.inp - OK ( 3.23 sec) H2_pao_gth_checkgrad.inp - OK ( 6.82 sec) H2_pao_equi_checkgrad.inp - OK ( 3.14 sec) H2_pao_fock_checkforces.inp - OK ( 11.13 sec) H2_pao_rotinv_checkforces.inp - OK ( 10.41 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 4.46 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pao-1 (38 of 205) done in 124.61 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 6.63 sec) H2O-rks-otcg.inp 0.008104246209 OK ( 7.43 sec) H2O-uks-diag.inp 0.007082609769 OK ( 7.00 sec) H2O-uks-otcg.inp 0.007082567457 OK ( 10.01 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 6.84 sec) H2O-rks-otcg-mulliken.inp 0.04016161495 OK ( 10.55 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 7.84 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 13.27 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 2.74 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.61 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 3.72 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 3.52 sec) H2O-rks-u_ramping.inp 0.04016157906 OK ( 17.94 sec) H2O-uks-u_ramping.inp 0.04016672566 OK ( 30.12 sec) H2O-rks-u_ramping_reset.inp 0.0401603037 OK ( 23.97 sec) H2O-uks-u_ramping_reset.inp 0.04016518521 OK ( 39.62 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-plus_u (39 of 205) done in 191.80 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 0.72 sec) mol.inp -71.38319575 OK ( 20.59 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.52 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.53 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.18 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.21 sec) water_3_fdbg.inp -348.9415046 OK ( 3.76 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 1.93 sec) water_3_full.inp -12.81907199 OK ( 1.03 sec) water_3_full_num.inp -12.81907197 OK ( 1.06 sec) water_3_NOwalls.inp -12.79070273 OK ( 4.47 sec) water_3_walls.inp -12.77641355 OK ( 4.39 sec) water_3_walls_q.inp -12.78669775 OK ( 4.49 sec) zwitt.inp -33.63388758 OK ( 3.97 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 8.58 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 8.54 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 8.50 sec) mol_sph_cut.inp -70.70969683 OK ( 10.07 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/SE/regtest (40 of 205) done in 83.54 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 4.08 sec) H2O_pao_exp.inp -17.20270083 OK ( 10.01 sec) H2O_pao_fock.inp -17.20270081 OK ( 19.26 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 42.27 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 1.71 sec) H2O_pao_gth.inp -17.20268475 OK ( 18.72 sec) H2O_pao_equi.inp -17.20270084 OK ( 9.48 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.85 sec) H2O_pao_exp_cluster_MD.inp -17.20232034 OK ( 28.30 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 4.78 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 6.67 sec) H2O_pao_rotinv_hybrid.inp -17.20269408 OK ( 15.54 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 3.55 sec) H2O_pao_equi_hybrid.inp -17.20270083 OK ( 4.86 sec) H2O_ref2.inp -17.20282238 OK ( 4.14 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 4.12 sec) H2O_pao_check_grad.inp - OK ( 11.13 sec) H2O_pao_mixing.inp -17.20469795 OK ( 36.08 sec) H2O_pao_minimal.inp -17.14003123 OK ( 5.06 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pao-2 (41 of 205) done in 231.58 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 31.09 sec) h2o_polar.inp 16.63476914 OK ( 27.39 sec) h2o_pdip.inp 0.9610185618 OK ( 20.27 sec) h2o_periodic.inp 13.97414407 OK ( 27.89 sec) h2o_gga.inp 16.51424715 OK ( 61.18 sec) h2o_gapw.inp 17.06084534 OK ( 33.07 sec) h2o_gapw_xc.inp 17.06560589 OK ( 38.54 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-debug-1 (42 of 205) done in 239.44 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.17 sec) c2h4.inp -311.7837339 OK ( 0.22 sec) ch2o.inp -475.5869878 OK ( 0.22 sec) ch4.inp -180.0547149 OK ( 0.24 sec) ch4-restart.inp -180.0547149 OK ( 0.16 sec) h2o.inp -348.5620132 OK ( 0.35 sec) h2o_lsd.inp -348.5620132 OK ( 0.44 sec) h2op.inp -325.3545797 OK ( 0.24 sec) hcn.inp -346.4968612 OK ( 0.22 sec) hf.inp -499.9850666 OK ( 0.47 sec) nh4.inp -256.9896545 OK ( 0.25 sec) st.inp -2068.332961 OK ( 0.86 sec) ch4-ot.inp -180.0538543 OK ( 0.43 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.94 sec) O-ROKS.inp -316.09952 OK ( 0.19 sec) O2-ROKS.inp -641.5694794 OK ( 0.48 sec) NO2-ROKS.inp -746.4119576 OK ( 0.44 sec) hf_z.inp -499.2811363 OK ( 0.43 sec) h2o_meta.inp -12.75886154 OK ( 2.65 sec) H2O-PDDG.inp -327.8774772 OK ( 0.21 sec) b2h6_pm6.inp -191.2693215 OK ( 0.42 sec) ch2o_pm6.inp -440.2305129 OK ( 0.31 sec) hcn_pm6.inp -314.5286831 OK ( 0.30 sec) md.inp -233.396761 OK ( 5.37 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 0.49 sec) hcl.inp -279.2212295 OK ( 4.85 sec) hcl_ot.inp -279.2247195 OK ( 14.92 sec) hcl_z.inp -279.2140302 OK ( 3.97 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-2-1 (43 of 205) done in 44.23 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.086 OK ( 10.63 sec) O2-UKS-NMR-2.inp 681.439 OK ( 11.68 sec) O2-UKS-NMR-3.inp 681.335 OK ( 11.39 sec) O2-UKS-NMR-4.inp 714.209 OK ( 7.73 sec) O2-UKS-NMR-5.inp 681.439 OK ( 11.68 sec) O2-UKS-NMR-6.inp 681.439 OK ( 11.65 sec) O2-UKS-NMR-7.inp 681.242 OK ( 11.65 sec) O2-UKS-NMR-8.inp 681.439 OK ( 11.68 sec) O2-UKS-NMR-9.inp 681.335 OK ( 11.31 sec) O2-UKS-NMR-10.inp 681.242 OK ( 11.62 sec) O2-UKS-NMR-11.inp 681.439 OK ( 11.61 sec) O2-UKS-NMR-12.inp 683.116 OK ( 11.63 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-uks-1 (44 of 205) done in 134.26 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 5.42 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 6.34 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 6.33 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 2.23 sec) He2-mixed-cdft-diag-2.inp 0.1208649337 OK ( 2.23 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 2.24 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 2.23 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 2.26 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 2.23 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112 OK ( 5.50 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 5.50 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790128 OK ( 2.29 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 42.20 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 37.73 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 51.52 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 46.91 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 24.98 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-diag (45 of 205) done in 248.14 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 9.00 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 6.15 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 3.70 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 4.10 sec) H2O-ls-rtp.inp -17.08907733 OK ( 6.23 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 1.82 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 2.53 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 7.68 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 2.71 sec) emd-KG.inp -18.11820169 OK ( 5.51 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 3.83 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 3.87 sec) H2O-ls-emd-mixing.inp -17.08894043 OK ( 15.47 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 173.37 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ls-rtp (46 of 205) done in 245.97 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 1.54 sec) H+.TI.inp 0.01842623371 OK ( 1.62 sec) He2H-.inp -0.6421958419 OK ( 1.25 sec) H+-bloechl.inp 0.01842328533 OK ( 1.11 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 2.46 sec) He2H-bloechl.inp -0.3399844872 OK ( 1.17 sec) H2O-bloechl.inp -17.15579834 OK ( 8.58 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 8.66 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 10.40 sec) CN.inp 0.751382 OK ( 1.45 sec) rsgrid-dist-1.inp -1.71460241 OK ( 12.50 sec) 2H2O_bsse.inp -0.000221 OK ( 3.17 sec) 2H2O_bsse_r.inp -0.000221 OK ( 2.18 sec) 3H2O_bsse.inp -1.271011 OK ( 3.01 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.99 sec) OH-H2O-bsse.inp -0.112213 OK ( 12.97 sec) H2O-langevin-1.inp -17.14549194 OK ( 2.85 sec) H2O-langevin-2.inp -17.14566019 OK ( 1.97 sec) H2O-ref-1.inp -17.14023455 OK ( 6.38 sec) H2O-ref-2.inp -17.14023456 OK ( 2.58 sec) H2O-ata.inp -17.14619645 OK ( 2.53 sec) CN-lowdin.inp 1 OK ( 1.41 sec) H-ROKS.inp -0.4743734409 OK ( 1.58 sec) N-ROKS.inp -9.728618982 OK ( 1.87 sec) O2-ROKS.inp -31.8628925 OK ( 7.18 sec) H+solv1.inp -0.1046040392 OK ( 7.33 sec) H2O-solv.inp -14.76967242 OK ( 6.29 sec) H2O-solv2.inp -14.76967242 OK ( 6.23 sec) H2O-xc_none.inp -13.34544294 OK ( 4.99 sec) dynamics.inp -15.53408184 OK ( 1.01 sec) CH3OH.inp - OK ( 1.22 sec) rsgrid-dist-2.inp -17.15330029 OK ( 4.62 sec) rsgrid-dist-3.inp -16.47649111 OK ( 3.71 sec) dynamics-2.inp -17.19699428 OK ( 7.96 sec) ghost_overlap.inp -17.10554013 OK ( 4.51 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 4.50 sec) NO2-mulliken.inp 1 OK ( 9.67 sec) NO2-lowdin.inp 1 OK ( 9.67 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 1.94 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 14.12 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 14.96 sec) CeO2.inp -64.41562845 OK ( 15.78 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-3 (47 of 205) done in 221.90 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 4.01 sec) ch4-gapw-2.inp 333.015 OK ( 3.04 sec) ch4-gapw-3.inp 333.051 OK ( 3.98 sec) ch4-gapw-4.inp 333.493 OK ( 3.84 sec) ch4-gapw-5.inp 290.901 OK ( 4.42 sec) no-gapw-1.inp 1634.49 OK ( 7.13 sec) no-gapw-2.inp 13170.6 OK ( 4.82 sec) no-gapw-3.inp 13191.1 OK ( 5.26 sec) no-gapw-4.inp 320.77 OK ( 6.69 sec) no-gapw-5.inp 16350.1 OK ( 3.52 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 3.91 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 3.93 sec) no-gapw-1-distributed.inp 1634.62 OK ( 7.53 sec) no-gapw-1-replicated.inp 1634.62 OK ( 7.37 sec) w2_qmmm-1.inp 229.358 OK ( 3.67 sec) w2_qmmm-2.inp 230.058 OK ( 3.41 sec) w2_qmmm-3.inp 230.14 OK ( 3.03 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 2.30 sec) no-gapw-gpw-1.inp 1618.58 OK ( 2.57 sec) h2-gapw-1.inp 23.6339 OK ( 0.91 sec) ch3m-gapw-1.inp 424.976 OK ( 8.79 sec) ch3p-gapw-1.inp 692.084 OK ( 8.94 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-6 (48 of 205) done in 103.06 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.42 sec) metadyn2.inp -0.001467269462 OK ( 0.43 sec) metadyn3.inp -0.004655413968 OK ( 0.44 sec) metadyn4.inp -0.004664340983 OK ( 0.46 sec) metadyn5.inp 0.002608156579 OK ( 0.44 sec) metadyn6.inp -0.0001905990685 OK ( 0.41 sec) metadyn7.inp -0.0003393490556 OK ( 0.44 sec) metadyn8.inp 0.009809400932 OK ( 0.45 sec) fixed_points.inp 17.20019987 OK ( 0.15 sec) mtd_test0.inp -0.007528444529 OK ( 5.21 sec) mtd_test0_hill.inp -0.008277939535 OK ( 5.19 sec) mtd_test0_cuthill.inp -0.008761486351 OK ( 5.11 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 5.30 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 5.40 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-15 (49 of 205) done in 29.85 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.84 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 1.00 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 2.18 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 1.99 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.63 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.37 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 2.06 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 5.56 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.99 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 4.37 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 3.40 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 8.30 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 6.13 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.64408418 OK ( 2.64 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 0.86 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 1.12 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 2.94 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 2.72 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.54 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 1.19 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 1.56 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 6.14 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.75 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 2.27 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.1873957 OK ( 2.06 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 4.20 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739587 OK ( 3.36 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739583 OK ( 2.48 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.77 sec) cell_sym_cubic.inp -129.1224791 OK ( 2.79 sec) cell_sym_hexagonal_gamma_120.inp -129.0520653 OK ( 3.31 sec) cell_sym_hexagonal_gamma_60.inp -129.0520653 OK ( 3.40 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 3.32 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 3.23 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 3.32 sec) cell_sym_none.inp -129.2863703 OK ( 3.45 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 3.11 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 2.59 sec) cell_sym_tetragonal_ab.inp -129.2369245 OK ( 2.82 sec) cell_sym_tetragonal_ac.inp -129.2219513 OK ( 2.78 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 2.63 sec) cell_sym_tetragonal.inp -129.2369245 OK ( 2.81 sec) cell_sym_triclinic.inp -129.2863703 OK ( 3.31 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 3.04 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 3.37 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 2.90 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-opt (50 of 205) done in 126.60 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 4.81 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 4.87 sec) uo2_shell_nvt.inp -118.4916179 OK ( 4.90 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 7.12 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 7.23 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 5.11 sec) uo2_shell_npti.inp -118.4799803 OK ( 5.35 sec) uo2_shell_npt300.inp -118.4805435 OK ( 5.14 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.27 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.56 sec) uo2_nvt.inp -14.81239534 OK ( 0.57 sec) uo2_nvt_0.inp -0.400382176 OK ( 2.44 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.42 sec) uo2_nvt_2.inp -7.086975166 OK ( 2.44 sec) uo2_nvt_3.inp -7.079331274 OK ( 2.44 sec) uo2_nvt_4.inp -7.083256549 OK ( 2.47 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 4.86 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 4.96 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 5.03 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 4.95 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 5.01 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 5.26 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 8.41 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 4.96 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 4.87 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 4.86 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 4.95 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 4.92 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 5.11 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 5.16 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 5.24 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 5.18 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 5.22 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 5.20 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 5.19 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 11.24 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 11.19 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 12.06 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 12.17 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 9.76 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 22.22 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 8.37 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 8.39 sec) UO2-4x4x4-core-forces.inp - OK ( 1.92 sec) UO2-4x4x4-core-shell-debug.inp 1.3573059e-05 OK ( 3.36 sec) UO2-4x4x4-shell-forces.inp - OK ( 1.89 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 1.98 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.55 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.60 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.45 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.46 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.45 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.44 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.42 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-7-1 (51 of 205) done in 263.42 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 1.87 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 13.68 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 3.83 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 1.92 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 1.24 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 3.42 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 3.26 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 13.04 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 6.01 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.88 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.56 sec) multipole_ch_dip.dbg_st.inp 1.3961e-08 OK ( 2.67 sec) multipole_ch_dip_qu.dbg_st.inp 3.6251e-08 OK ( 2.28 sec) multipole_ch_qu.dbg_st.inp 5.1381e-08 OK ( 2.02 sec) multipole_charge.dbg_st.inp 1.737e-09 OK ( 0.48 sec) multipole_dip_qu.dbg_st.inp 3.2577e-08 OK ( 2.20 sec) multipole_dipole.dbg_st.inp 1.0659e-08 OK ( 2.62 sec) multipole_quadrupole.dbg_st.inp 5.7912e-08 OK ( 4.02 sec) water_charge_no_array.inp -0.0003964367484 OK ( 1.41 sec) water_charge_array.inp -0.0003964367484 OK ( 1.47 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.88 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.82 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 2.57 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 2.56 sec) argon_atprop.inp -0.2112299639 OK ( 1.41 sec) water_atprop_spme.inp 0.003747604587 OK ( 2.88 sec) water_atprop_pme.inp 0.003755557608 OK ( 10.60 sec) water_atprop_ewald.inp 0.003756647045 OK ( 1.17 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-1-4 (52 of 205) done in 91.77 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 1.34 sec) C2H4.inp -13.40449179 OK ( 6.32 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 6.01 sec) He2_ddapc_constraint-2.inp -45.93916406 OK ( 6.02 sec) He2_ddapc_constraint-3.inp -6.837364082 OK ( 8.55 sec) He2_none.inp -5.143076556 OK ( 3.16 sec) He2_none_full_all.inp -5.146334194 OK ( 6.71 sec) He2_none_full_single.inp -5.146352965 OK ( 6.43 sec) He2_none_full_inverse.inp -5.146353215 OK ( 6.49 sec) He2_lumos.inp - OK ( 10.40 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 3.37 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 6.83 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 11.82 sec) H2O-geo-pdos.inp -17.11090886 OK ( 11.93 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 13.97 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 13.68 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 13.97 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 8.39 sec) sic_ddapc_rt.inp -13.49756236 OK ( 3.62 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 5.87 sec) H2-BECKE-MD.inp -1.223433532 OK ( 47.40 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 22.26 sec) sic_energy.inp -16.68885651 OK ( 1.76 sec) C2H4-elf.inp -13.40989428 OK ( 5.06 sec) He_a_xyz.inp -2.798929716 OK ( 0.49 sec) He_a_xz.inp -2.798927851 OK ( 0.48 sec) He_a_yz.inp -2.798927851 OK ( 0.50 sec) He_a_xy.inp -2.798927851 OK ( 0.51 sec) He_a_x.inp -2.798929886 OK ( 0.50 sec) He_a_y.inp -2.798929886 OK ( 0.53 sec) He_a_z.inp -2.798929886 OK ( 0.52 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 11.74 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 11.70 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot (53 of 205) done in 258.35 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.19 sec) c2h4.inp -311.7837339 OK ( 0.21 sec) ch2o.inp -475.5869878 OK ( 0.24 sec) ch4.inp -180.0547149 OK ( 0.20 sec) ch4-restart.inp -180.0547149 OK ( 0.18 sec) h2o.inp -348.5620132 OK ( 0.34 sec) h2o_lsd.inp -348.5620132 OK ( 0.44 sec) h2op.inp -325.3545797 OK ( 0.24 sec) hcn.inp -346.4968612 OK ( 0.19 sec) hf.inp -499.9850666 OK ( 0.34 sec) nh4.inp -256.9896545 OK ( 0.24 sec) st.inp -2068.332961 OK ( 0.95 sec) ch4-ot.inp -180.0538543 OK ( 0.39 sec) h2o_lsd-ot.inp -348.5620131 OK ( 4.91 sec) O-ROKS.inp -316.09952 OK ( 0.17 sec) O2-ROKS.inp -641.5694794 OK ( 0.44 sec) NO2-ROKS.inp -746.4119575 OK ( 0.43 sec) c2h4_rm1.inp -306.7650672 OK ( 0.22 sec) h2op_2.inp -329.2584342 OK ( 0.87 sec) h2po4.inp -2630.346133 OK ( 3.67 sec) geom.inp -5484.981154 OK ( 6.88 sec) b2h6_pm6.inp -191.2693215 OK ( 0.36 sec) ch2o_pm6.inp -440.2305129 OK ( 0.32 sec) hcn_pm6.inp -314.5286831 OK ( 0.30 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.41 sec) hcl.inp -277.9825332 OK ( 0.24 sec) brcl.inp -421.7043924 OK ( 0.21 sec) sih_x.inp -96.26092844 OK ( 0.38 sec) sih_y.inp -96.26092844 OK ( 0.22 sec) tio.inp -349.2495412 OK ( 0.30 sec) tio_noheader.inp -349.2495412 OK ( 0.25 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.19 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.19 sec) h2o_gks.inp -312.5023836 OK ( 0.18 sec) h2o_gks_p.inp -312.5025523 OK ( 1.51 sec) h2o_gks_e.inp -312.2850627 OK ( 1.43 sec) ice-ewald-mol.inp -2502.02062 OK ( 1.23 sec) ice-ewald-nomol.inp -2502.02062 OK ( 1.22 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 1.16 sec) dimer_atprop.inp -697.0821151 OK ( 1.13 sec) h2o_vib.inp 1922.90893 OK ( 3.68 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest (54 of 205) done in 36.65 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 11.15 sec) Al2O3.inp -202.4557038 OK ( 9.51 sec) gly_noangvel.inp -49.65419017 OK ( 3.41 sec) Co_complex.inp -134.129934 OK ( 2.62 sec) N3_rp_md.inp -270.16556 OK ( 19.03 sec) N3_dp_md.inp -270.1656937 OK ( 19.01 sec) N3_rp_dp_md.inp -270.165613 OK ( 18.95 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-3-4 (55 of 205) done in 83.68 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 44.80 sec) helium-pbe-4A.inp -5.080595414 OK ( 44.63 sec) helium-pbe-5A.inp -5.082976664 OK ( 32.53 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 51.46 sec) furane-pbe-4A.inp -80.83277823 OK ( 144.34 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pod (56 of 205) done in 317.75 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 0.86 sec) H2O-qmmm-gauss-1.inp -16.55275159 OK ( 42.86 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 1.90 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 2.44 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 4.75 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 1.90 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 1.82 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 1.80 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 1.81 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 1.56 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 1.40 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 2.73 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 1.90 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 4.52 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 3.53 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 8.70 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 2.00 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 3.86 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 3.82 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 6.24 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 6.24 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 53.74 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 78.44 sec) H2O-qmmm-noelectrostatics.inp -16.86180642 OK ( 1.91 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-1 (57 of 205) done in 240.73 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 1.91 sec) h2o-gapw-1.inp 458.213 OK ( 5.28 sec) ch4-gapw-1.inp 332.896 OK ( 3.95 sec) o2-gapw-uks-1.inp 754.628 OK ( 11.86 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 1.72 sec) c2h2_list-1.inp 287.924 OK ( 7.50 sec) no_list-1.inp 587.006 OK ( 7.38 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 9.06 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 10.98 sec) w2_3-selected-states-1.inp 364.094 OK ( 5.87 sec) w2_3-selected-states-2.inp 1698.09 OK ( 4.68 sec) ch4-gapw-restart-1.inp 332.896 OK ( 3.96 sec) o2-gapw-uks-restart-1.inp 754.628 OK ( 11.89 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-4 (58 of 205) done in 86.05 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 109.08 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 107.44 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 61.29 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ps-implicit-2-2 (59 of 205) done in 277.81 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.29 sec) H2OandI-dangchang.inp -2.649722647 OK ( 40.18 sec) deca_cg.inp -0.7108721183 OK ( 0.90 sec) deca_sc.inp -0.2527794713 OK ( 1.82 sec) ethanol_cg.inp -0.09237742877 OK ( 0.22 sec) ethanol_sc.inp -0.09237742877 OK ( 0.32 sec) nacl_cg.inp -160.3038542 OK ( 4.11 sec) nacl_sc.inp -160.3038542 OK ( 10.08 sec) quartz_cg.inp 11.09106256 OK ( 17.58 sec) quartz_sc.inp 11.09106257 OK ( 17.14 sec) flibe.inp -1.175120404 OK ( 0.37 sec) fli_small1.inp 1.310083444 OK ( 0.19 sec) fli_small2.inp -0.280532103 OK ( 0.20 sec) fli_small3.inp -0.2042610216 OK ( 0.21 sec) KCl.inp -24.17934865 OK ( 7.75 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-pol (60 of 205) done in 101.34 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 16.75 sec) h2o-2.inp -75.93978939 OK ( 16.73 sec) h2o-3.inp -75.94409355 OK ( 59.95 sec) h2o-4.inp -75.95928404 OK ( 63.57 sec) h2o-5.inp -75.51398967 OK ( 52.28 sec) Hg_rel.inp -19596.66536 OK ( 124.19 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rel (61 of 205) done in 333.47 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/MC/regtest MC_QS.inp -51.34794469 OK ( 11.98 sec) MC_QS_restart.inp -51.34909 OK ( 14.48 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.79 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.74 sec) GEMC_swap_box1.inp 0.558722 OK ( 2.15 sec) canonical.inp 0.55333815 OK ( 0.25 sec) canonical_bias.inp 0.38566238 OK ( 0.52 sec) virial.inp -723.498 OK ( 0.66 sec) hmc.inp -2.49775342 OK ( 22.97 sec) MC_QS_cluster.inp -123.5071437 OK ( 96.65 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/MC/regtest (62 of 205) done in 153.18 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 6.05 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 5.74 sec) H2O-NMR-2.inp 60.5387 OK ( 6.18 sec) H2O-NMR-3.inp 60.4205 OK ( 6.01 sec) H2O-NMR-4.inp 75.1661 OK ( 7.85 sec) H2O-NMR-5.inp 60.5387 OK ( 6.23 sec) H2O-NMR-6.inp 60.5387 OK ( 6.24 sec) H2O-NMR-7.inp 60.5916 OK ( 6.04 sec) H2O-NMR-8.inp 60.5387 OK ( 6.22 sec) H2O-NMR-9.inp 60.4205 OK ( 6.00 sec) H2O-NMR-10.inp 60.5916 OK ( 6.01 sec) H2O-NMR-11.inp 60.5387 OK ( 6.21 sec) H2O-NMR-12.inp 60.6583 OK ( 6.08 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 6.05 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 22.43 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-1 (63 of 205) done in 109.35 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 10.68 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 11.59 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 9.76 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 1.88 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 3.41 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 1.88 sec) H2_GP_pot_checkforces.inp - OK ( 14.35 sec) H2_GP_overlap_checkforces.inp - OK ( 31.03 sec) H2_GP_r12_checkforces.inp - OK ( 14.47 sec) H2_LAZY_checkforces.inp - OK ( 14.48 sec) H2_NN_r12_checkforces.inp - OK ( 14.25 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pao-4 (64 of 205) done in 127.78 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 2.52 sec) water_3_ddist.inp 0.01243314906 OK ( 3.07 sec) JAC_distr.inp -123.3535437 OK ( 22.09 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.93 sec) cf_genpot.inp -0.4377479285 OK ( 0.33 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 2.03 sec) Si_tersoff.inp -4.410687231 OK ( 0.64 sec) Si_tersoff_2.inp -1.687751308 OK ( 3.07 sec) Si_tersoff_3.inp -7.597279448 OK ( 1.12 sec) C_tersoff.inp -97.15456117 OK ( 0.45 sec) SiH_tersoff.inp -3.433439655 OK ( 0.25 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.93 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.88 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 1.22 sec) water_3_ddist_g.inp 0.01243314906 OK ( 3.11 sec) water_3_dist_g.inp -0.000146090953 OK ( 3.05 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 3.02 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 3.04 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 3.06 sec) cubane_15.inp 0.1143720633 OK ( 1.49 sec) cubane_0.inp 0.1143720633 OK ( 1.46 sec) cf_genpot_debug.inp - OK ( 0.44 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 4.62 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 3.06 sec) argon_ext.inp 0.01844193736 OK ( 0.70 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.22 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.22 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.23 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.91 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.88 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 1.00 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 1.03 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 1.03 sec) tabpot_total.inp -2.196556655 OK ( 1.30 sec) tabpot_cgo-cgo.inp 1.822518209 OK ( 1.08 sec) tabpot_cgo-res.inp -6.383543979 OK ( 1.04 sec) tabpot_res-res.inp 2.364469116 OK ( 1.14 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-6 (65 of 205) done in 76.64 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-5 JAC.inp -123.3535437 OK ( 21.36 sec) JAC_us.inp -123.3028415 OK ( 21.39 sec) JAC_gen.inp -125.3316819 OK ( 21.98 sec) arginine.inp 0.1094507244 OK ( 0.46 sec) arginine0.inp 0.1152673853 OK ( 0.40 sec) arginine_crossC.inp 0.1152673853 OK ( 0.38 sec) water_reord.inp 0.001837009433 OK ( 3.07 sec) phenobenz.inp 0.2187388483 OK ( 0.50 sec) liquid.inp -85.77479499 OK ( 2.16 sec) wat125.inp -2.014827862 OK ( 0.89 sec) wat125_Tanneal.inp 125.766658 OK ( 0.91 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.87 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.82 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.25 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.23 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.42 sec) H2OFe-5_75.inp -4.640857361 OK ( 2.19 sec) acn-2.inp - OK ( 0.82 sec) H2OFe-5_75-2.inp - OK ( 1.37 sec) I3.inp 13.03987398 OK ( 0.38 sec) water_tip4p.inp -0.01113905294 OK ( 1.14 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-5 (66 of 205) done in 81.98 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 14.41 sec) NO2-EPR-2.inp -0.00142773 OK ( 23.50 sec) NO2-EPR-3.inp -0.00166564 OK ( 17.86 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 11.96 sec) H2Om.inp -75.90112324 OK ( 24.86 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-epr-1 (67 of 205) done in 92.60 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38599537 OK ( 23.23 sec) 2H2O_dpa_2.inp -34.38594658 OK ( 23.10 sec) 2H2O_dpa_3.inp -34.38555823 OK ( 25.39 sec) 2H2O_dpa_4.inp -34.32111633 OK ( 21.06 sec) 2H2O_dpa_5.inp -34.38555824 OK ( 41.22 sec) 2H2O_dpa_6.inp -34.32111651 OK ( 37.30 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-lrigpw-2 (68 of 205) done in 171.30 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-4 4ring1.inp -596.9932049 OK ( 2.17 sec) 4ring2.inp -596.9925372 OK ( 2.18 sec) 5ring1.inp -747.2103543 OK ( 2.11 sec) 5ring2.inp -747.2103543 OK ( 2.11 sec) 5ring3.inp -747.2096556 OK ( 2.10 sec) 6ring1.inp -896.901104 OK ( 2.14 sec) 6ring2.inp -896.9011801 OK ( 2.08 sec) 6ring3.inp -896.9005808 OK ( 2.07 sec) 6ring4.inp -896.900574 OK ( 2.10 sec) 6ring5.inp -896.9028932 OK ( 2.13 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-4 (69 of 205) done in 21.21 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.17 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.17 sec) 1He_PBE0.inp -2.894541926 OK ( 0.18 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.17 sec) 3He_PBE.inp -1.898978065 OK ( 0.16 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.27 sec) 3He_PBE0.inp -1.898189559 OK ( 0.16 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.16 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.17 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.17 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.17 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.18 sec) 1H2_PBE.inp -1.158884432 OK ( 46.78 sec) 3H2_PBE.inp -0.7952706724 OK ( 76.02 sec) 1H2_PBEsol.inp -1.140600615 OK ( 46.55 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 76.94 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-xc (70 of 205) done in 248.44 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109 OK ( 30.45 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 30.50 sec) c2h2-gpw-off.inp -12.47387109 OK ( 30.44 sec) c2h2-gpw-off.inp 0.261219 OK ( 30.63 sec) c2h2-gpw-reduce.inp -12.47387109 OK ( 30.77 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 31.10 sec) c2h2-gpw-restore.inp -12.47387109 OK ( 30.74 sec) c2h2-gpw-restore.inp 0.261219 OK ( 30.30 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-lvlshift (71 of 205) done in 244.94 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 1.03 sec) CO_xastphh.inp -100.2517107 OK ( 2.08 sec) CO_xastphh_r.inp -90.51322995 OK ( 4.07 sec) CO_xastpfh.inp -79.09997117 OK ( 5.53 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 62.16 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 17.74 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 43.89 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 32.59 sec) c8_broy_gapw_all.inp -303.719427 OK ( 8.94 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 33.26 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 6.37 sec) CO_xastpflex.inp -104.7756481 OK ( 25.11 sec) CO_xastpflex_c0.3l0.7.inp -96.35054213 OK ( 3.55 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 3.56 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gapw-1 (72 of 205) done in 249.89 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.42 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.43 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.65 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.63 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.67 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.83 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.84 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.97 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.62 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.65 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.66 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.69 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.80 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.87 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.78 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.79 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.77 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.93 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.4376009 OK ( 0.94 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369697 OK ( 1.12 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402979 OK ( 1.25 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 2.05 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.74 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.62 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.88 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.79 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 1.13 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.70 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 0.84 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.80 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 0.99 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 2.51 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.78 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.63 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.84 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.64 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.67 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.90 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.68 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.65 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.79 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.65 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.69 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.59 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.61 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 0.90 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.56 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.57 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 1.61 sec) UO2-4x4x4-cs-fixd.inp 0.00841 OK ( 2.13 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 2.13 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.62 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.80 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-7-2 (73 of 205) done in 54.03 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 10.39 sec) hcn_ts_r.inp 0.0841824082 OK ( 10.32 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 9.22 sec) hcn_ts_fix_e.inp -0.0641024022 OK ( 21.26 sec) hcn_ts_fix_x.inp 1.22 OK ( 20.92 sec) hcn_ts_fix_y.inp -0.0003 OK ( 21.46 sec) hcn_ts_fix_z.inp - OK ( 20.89 sec) hcn_md.inp -16.50121472 OK ( 11.76 sec) hcn_meta_coord.inp -16.65113632 OK ( 13.42 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 13.39 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 13.47 sec) H2O_meta_pop.inp -17.15519746 OK ( 14.86 sec) H2O_meta_langevin.inp -17.16840575 OK ( 18.91 sec) Au13ico_mtd.inp -433.3235579 OK ( 80.79 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 54.06 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 54.54 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-2-3 (74 of 205) done in 389.65 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-1 H2O.inp -17.13993294 OK ( 4.41 sec) H2O-print.inp -17.13993294 OK ( 8.63 sec) H2O-OT-1.inp -17.13993289 OK ( 4.42 sec) H2O-OT-2.inp -17.13993271 OK ( 3.86 sec) H2O-OT-3.inp -17.14010565 OK ( 12.42 sec) H2O-OT-4.inp -17.13983664 OK ( 2.17 sec) H2O-OT-5.inp -17.1402812 OK ( 1.20 sec) H2O-OT-6.inp -17.14023441 OK ( 6.54 sec) H2-1.inp -0.8143492894 OK ( 8.04 sec) H2-2.inp -0.8055180833 OK ( 6.52 sec) H2-3.inp -0.8189345848 OK ( 8.03 sec) Ar-14.inp -20.95260104 OK ( 0.82 sec) Ar-15.inp -20.94915329 OK ( 1.16 sec) Ar-16.inp -20.95260104 OK ( 0.83 sec) Ar-17.inp -20.94915311 OK ( 0.87 sec) Ar-18.inp -20.95260104 OK ( 0.85 sec) Ar-19.inp -20.94915329 OK ( 1.00 sec) Ar-20.inp -20.95260104 OK ( 0.84 sec) Ar-21.inp -20.9491533 OK ( 1.06 sec) H2O-7.inp -16.61131961 OK ( 1.03 sec) H2O-8.inp -16.81098264 OK ( 2.77 sec) H2O-9.inp -16.81101028 OK ( 1.75 sec) H2O-10.inp -16.81101155 OK ( 1.99 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 6.76 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 6.47 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 9.24 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 8.79 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 3.89 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 4.32 sec) H2O-bs_input.inp -17.13993294 OK ( 4.38 sec) H2O-broyden-1.inp -17.16150836 OK ( 6.98 sec) H2O-broyden-2.inp -17.16049548 OK ( 7.39 sec) H2O-inverse_up.inp -17.14017488 OK ( 5.82 sec) H2O-magnetic.inp - OK ( 2.62 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-1 (75 of 205) done in 147.87 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 12.63 sec) CO_xastpxhh.inp -103.602119 OK ( 35.40 sec) CO_xastpval.inp -113.2755519 OK ( 2.02 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 6.68 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 16.79 sec) CO_xes_core0.5.inp -103.5126689 OK ( 32.65 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gapw-3 (76 of 205) done in 106.17 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 22.89 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 7.31 sec) H2_tz2p_lri_ot.inp -1.102638482 OK ( 6.73 sec) O2_opt_lribas.inp 0.0001055025 OK ( 8.14 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 8.07 sec) O2_debug_ints.inp - OK ( 6.17 sec) H2O_lri_stress.inp -17.14960221 OK ( 4.78 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 2.35 sec) H2O_lri_shg.inp -10.25090614 OK ( 3.57 sec) H2O_lri_molopt.inp -17.16068942 OK ( 26.51 sec) H2O_lri_ppl.inp 0.00096169 OK ( 26.43 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-lrigpw (77 of 205) done in 122.95 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.36 sec) wat_freq_norot.inp 1736.710173 OK ( 0.35 sec) wat_freq_freeze.inp -37.593284 OK ( 0.26 sec) wat_mode_sel.inp - OK ( 0.23 sec) wat_mode_sel_range.inp - OK ( 0.23 sec) wat_md_vib_init.inp 167.182339 OK ( 0.21 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.40 sec) N3dye_geoopt.inp 0.5616272352 OK ( 46.76 sec) N3dye_vib_bfgs.inp 1505.249514 OK ( 10.33 sec) N3dye_vib_bfgs2.inp 1721.151841 OK ( 4.07 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 4.50 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 4.05 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.71 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 4.02 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-5-vib (78 of 205) done in 77.21 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 133.98 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 87.17 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 45.96 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 50.73 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ps-implicit-2-1 (79 of 205) done in 317.84 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 2.80 sec) H2O-6.inp -17.14603642 OK ( 1.12 sec) H2-geo-1.inp -0.5853180852 OK ( 2.74 sec) H2-geo-2.inp -1.123652437 OK ( 9.06 sec) H2-geo-3.inp -1.123645498 OK ( 7.59 sec) H2-geo-4.inp -1.091085736 OK ( 21.51 sec) H2-geo-5.inp -1.151548651 OK ( 52.62 sec) Cu.inp -64.51883503 OK ( 4.60 sec) H2O-debug-1.inp -8.120845918 OK ( 9.67 sec) H2O-debug-2.inp -16.00183627 OK ( 3.66 sec) H2O-debug-3.inp -15.74262975 OK ( 2.11 sec) H2O-debug-4.inp -15.74262975 OK ( 2.18 sec) H2O-debug-5.inp -0.5351298661 OK ( 17.34 sec) H2O-debug-6.inp -0.5351259941 OK ( 30.60 sec) H2O-debug-7.inp -34.0112205 OK ( 26.22 sec) H2O-debug-8.inp -0.4829712308 OK ( 17.35 sec) C2H4-meta.inp -14.34735861 OK ( 2.60 sec) test-pdb.inp -115.7799696 OK ( 10.72 sec) H2O+SC.inp - OK ( 4.69 sec) spin_restraint.inp -4.638688025 OK ( 5.45 sec) H2O-meta_g.inp -17.16168354 OK ( 15.30 sec) H2O-meta_hydro.inp -77.65379786 OK ( 17.45 sec) H2O-7.inp -17.14737299 OK ( 4.45 sec) H2O_wavelet_free.inp -16.59417145 OK ( 4.63 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 4.61 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 3.56 sec) NO2-EFG-1.inp 0.289520635 OK ( 3.06 sec) H2O-8.inp -16.99998002 OK ( 2.66 sec) H2O-9.inp -17.16151289 OK ( 16.72 sec) H.inp -0.4034550831 OK ( 3.07 sec) basis_none_1.inp -17.10569679 OK ( 16.16 sec) basis_none_2.inp -17.11076727 OK ( 9.51 sec) cell-1.inp -21.04955836 OK ( 2.08 sec) cell-2.inp -21.04965587 OK ( 1.84 sec) He3_multi_ddapc.inp -7.334966937 OK ( 2.96 sec) N.inp -9.66927782 OK ( 2.06 sec) N_notfixedMM.inp -9.660800479 OK ( 2.08 sec) h2o-otdiag.inp -17.09951347 OK ( 2.83 sec) h2o-diag.inp -16.10105776 OK ( 1.21 sec) h2o-diag-sub.inp -17.10796281 OK ( 2.90 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 2.99 sec) H2O-extpot.inp -17.14000272 OK ( 8.88 sec) H-extpot.inp 0.3675831492 OK ( 2.20 sec) H2O-analytic_vee.inp -17.16508983 OK ( 10.95 sec) H2O-read_cube.inp -17.16506959 OK ( 8.87 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 10.95 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 4.84 sec) H2O-gapw.inp -17.13880432 OK ( 5.45 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-4 (80 of 205) done in 408.94 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.73 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.79 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.83 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 1.03 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 2.78 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 2.71 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 2.92 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 3.73 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-2-erf (81 of 205) done in 22.22 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/LIBTEST test_01.inp - OK ( 4.40 sec) test_02.inp - OK ( 3.28 sec) test_pw.inp - OK ( 0.66 sec) test_pw_02.inp - OK ( 0.14 sec) test_pw_03.inp - OK ( 0.13 sec) test_pw_04.inp - OK ( 0.16 sec) test_pw_05.inp - OK ( 0.17 sec) test_cp_fm_gemm_01.inp - OK ( 0.23 sec) test_cp_fm_gemm_02.inp - OK ( 0.30 sec) eig.inp - OK ( 0.16 sec) dbcsr_mm_blas.inp - OK ( 0.20 sec) dbcsr_multistack.inp - OK ( 0.48 sec) dbcsr_types.inp - OK ( 0.26 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 0.60 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 0.54 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 0.50 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 0.54 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 0.47 sec) dbcsr_blocks_06.inp 165599.6072 OK ( 0.19 sec) dbcsr_types_01.inp 215164151.1 OK ( 0.24 sec) dbcsr_types_02.inp 215164151.1 OK ( 0.25 sec) dbcsr_types_03.inp 215164151.1 OK ( 0.23 sec) dbcsr_types_04.inp 215164151.1 OK ( 0.24 sec) dbcsr_types_05.inp 215164151.1 OK ( 0.24 sec) dbcsr_io_1.inp - OK ( 0.20 sec) dbcsr_order_N.inp 1910924.895 OK ( 6.36 sec) dbm_blocks_01.inp 2.097890895e+10 OK ( 0.44 sec) dbm_blocks_02.inp 2.122917413e+10 OK ( 0.40 sec) dbm_blocks_03.inp 2.156153369e+10 OK ( 0.33 sec) dbm_blocks_04.inp 2.13044391e+10 OK ( 0.35 sec) dbm_blocks_05.inp 2.145548829e+10 OK ( 0.34 sec) dbm_blocks_06.inp 165599.6072 OK ( 0.16 sec) dbm_order_N.inp 1910924.895 OK ( 1.16 sec) test_eri_mme_accuracy.inp - OK ( 2.32 sec) test_eri_mme_accuracy_longrange.inp - OK ( 2.34 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 2.33 sec) test_eri_mme_performance.inp - OK ( 2.58 sec) test_minimax.inp - OK ( 0.63 sec) test_shg_integrals_01.inp - OK ( 2.85 sec) test_shg_integrals_02.inp - OK ( 0.90 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/LIBTEST (82 of 205) done in 38.31 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 10.97 sec) wfn_mix_1.inp -16.04727679 OK ( 2.91 sec) wfn_mix_2.inp -17.19408423 OK ( 20.06 sec) wfn_mix_3.inp -17.19408423 OK ( 10.91 sec) wfn_mix_4.inp -17.19408423 OK ( 10.91 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 11.18 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 12.26 sec) wfn_mix_loc-2.inp - OK ( 13.86 sec) wfn_mix_loc-3.inp - OK ( 13.86 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 11.27 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 7.54 sec) H2O_excit_emd.inp -16.6780673 OK ( 18.49 sec) H2O-delta-01.inp -16.81088193 OK ( 70.62 sec) H2O-delta-02.inp -17.17819891 OK ( 34.67 sec) H2O-delta-03.inp -16.81088186 OK ( 70.70 sec) H2O-delta-04.inp -17.17819855 OK ( 34.49 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 15.42 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-3 (83 of 205) done in 370.12 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 5.25 sec) h2o-gapw-3.inp 68.8564 OK ( 5.26 sec) h2o-gapw-4.inp 427.748 OK ( 2.42 sec) o2-gapw-uks-1.inp 754.628 OK ( 11.86 sec) o2-gapw-uks-3.inp 1068.27 OK ( 11.87 sec) o2-gapw-uks-4.inp 766.763 OK ( 5.13 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-5 (84 of 205) done in 41.78 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.30 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.46 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.35 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.74 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.35 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.47 sec) al2o3.inp -281.4947998 OK ( 1.88 sec) al2o3-res.inp -281.5185543 OK ( 4.17 sec) nh3_4x6.inp -0.6090690347 OK ( 0.51 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.52 sec) nh3_dist.inp -0.6090687766 OK ( 0.58 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.64 sec) cu_eam_0.inp 0.165412608 OK ( 0.30 sec) cu_eam_1.inp -4.097149918 OK ( 0.32 sec) cu_eam_2.inp -4.096778366 OK ( 0.33 sec) cu_eam_3.inp -0.08911861109 OK ( 0.52 sec) NaCl.inp -75.42718738 OK ( 1.06 sec) NaCl-H2O.inp -8.480018753 OK ( 1.17 sec) water_2_TS.inp -0.000702308 OK ( 9.92 sec) water_2_TS_CG.inp -0.0034700359 OK ( 22.83 sec) argon.inp -0.0001787063 OK ( 0.24 sec) 2d_pot.inp -0.3565466437 OK ( 0.17 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.52 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 0.51 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.23 sec) agpt.inp -2.920773279 OK ( 0.73 sec) flibe_nopol.inp 0.01126002809 OK ( 0.27 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.19 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.19 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.20 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-3 (85 of 205) done in 50.65 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 2.19 sec) ch2o_2.inp -22.56644339 OK ( 2.18 sec) ch2o_3.inp -59.93603129 OK ( 2.20 sec) ch2o_4.inp -59.93603129 OK ( 2.18 sec) ch2o_5.inp -22.56644339 OK ( 2.18 sec) ch2o_6.inp -59.93603129 OK ( 2.21 sec) ch2o_7.inp -22.56644339 OK ( 2.30 sec) ch2o_8.inp -22.56644339 OK ( 2.19 sec) ch2o_9.inp -22.56644339 OK ( 2.15 sec) H2_upf.inp -1.135018627 OK ( 24.47 sec) H2O_upf.inp -17.11482253 OK ( 42.97 sec) CH2O_upf.inp -22.74200742 OK ( 63.83 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-kind (86 of 205) done in 151.06 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 2.28 sec) H2-emd_EM.inp -0.9022400194 OK ( 3.32 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 2.45 sec) H2-rtp_CN.inp -0.9022396834 OK ( 2.28 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 2.29 sec) H2-emd_restart.inp -0.9022400194 OK ( 2.55 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 1.35 sec) H2-rtp_restart.inp -0.9022396835 OK ( 2.29 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 1.15 sec) H2-rtp-efield.inp -0.8261332453 OK ( 4.44 sec) H2-rtp-efield-vg.inp -0.8355022778 OK ( 4.29 sec) H2-rtp-efield-vg-restart.inp -0.7958942999 OK ( 2.16 sec) H2-emd-efield.inp -0.8948181889 OK ( 4.56 sec) H2-emd-efield-ramp.inp -0.8858220192 OK ( 4.47 sec) H2-emd-efield-custom.inp -0.9022380433 OK ( 4.36 sec) H2-rtp_ETRS_ARNOLDI.inp -0.9022396835 OK ( 2.25 sec) H2-emd_ETRS_ARNOLDI.inp -17.08556436 OK ( 8.60 sec) H2-emd_VG_ETRS_ARNOLDI.inp -17.08551343 OK ( 8.84 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-2 (87 of 205) done in 63.93 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 1.28 sec) N3-2.inp -29.65932125 OK ( 5.32 sec) N3-3.inp -29.49104041 OK ( 5.68 sec) N3-4.inp -29.21393267 OK ( 5.80 sec) N3-5.inp -29.50636857 OK ( 12.31 sec) N3-6.inp -29.47155901 OK ( 5.70 sec) N3-7.inp -29.34245996 OK ( 8.89 sec) N3-8.inp -27.49588881 OK ( 5.93 sec) N3-9.inp -29.51854853 OK ( 5.53 sec) N3-10.inp -29.76885497 OK ( 3.88 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 1.63 sec) H2O-sic-ad-2.inp -16.19211476 OK ( 1.89 sec) H-1.inp -0.4874782293 OK ( 0.78 sec) H-2.inp -0.4874758872 OK ( 0.79 sec) H2O-1.inp -15.4223921 OK ( 0.73 sec) H2O.inp -17.16150637 OK ( 3.62 sec) H2O-dist-1.inp -34.28553811 OK ( 2.46 sec) H2O-dist-2.inp -34.28553811 OK ( 2.42 sec) H2O-dist-3.inp -34.28553811 OK ( 2.42 sec) H2O-dist-4.inp -34.28553811 OK ( 2.44 sec) H2O-dist-8.inp -33.4701239 OK ( 0.69 sec) H2_trip.inp -0.7161956351 OK ( 1.68 sec) C-sic-1.inp -5.252602348 OK ( 3.00 sec) C-sic-2.inp -5.284206206 OK ( 2.05 sec) C_ot.inp -5.337464545 OK ( 1.36 sec) C_fermi.inp -5.341092846 OK ( 1.18 sec) Al_fermi.inp -8.172968387 OK ( 16.43 sec) H2O-plan-2.inp - OK ( 3.58 sec) H2O-plan-3.inp - OK ( 3.57 sec) H2O-broy.inp -15.92280593 OK ( 1.49 sec) H2O-dist-17.inp -33.4701239 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-2 (88 of 205) done in 115.17 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.21 sec) Ag.inp -5315.691187 OK ( 0.59 sec) Al.inp -242.8152325 OK ( 0.41 sec) Am.inp -30427.7928 OK ( 0.71 sec) Ar.inp -526.6944468 OK ( 0.37 sec) As.inp -2260.822277 OK ( 0.53 sec) At.inp -21838.16713 OK ( 0.20 sec) Au.inp -19017.20379 OK ( 0.30 sec) Ba.inp -8135.267023 OK ( 0.26 sec) Be.inp -12.02866675 OK ( 0.19 sec) Bi.inp -21538.49206 OK ( 0.79 sec) B.inp -24.64299612 OK ( 0.42 sec) Bk.inp -29092.10294 OK ( 0.41 sec) Br.inp -2573.230345 OK ( 0.18 sec) Ca.inp -36.62434872 OK ( 0.20 sec) Cd.inp -4755.162251 OK ( 0.18 sec) Ce.inp -7580.953296 OK ( 0.26 sec) Cf.inp -32945.089 OK ( 0.26 sec) C.inp -37.80045348 OK ( 0.36 sec) Cl.inp -12.014422 OK ( 0.20 sec) Cm.inp -32145.5875 OK ( 0.27 sec) Co.inp -1380.064009 OK ( 0.36 sec) Cr.inp -1048.280115 OK ( 0.41 sec) Cs.inp -7783.852859 OK ( 0.54 sec) Cu.inp -1660.94758 OK ( 0.57 sec) Dy.inp -12424.35925 OK ( 0.58 sec) Er.inp -13365.37635 OK ( 0.42 sec) Es.inp -28975.41815 OK ( 0.17 sec) Eu.inp -11038.90094 OK ( 0.45 sec) Fe.inp -1269.185907 OK ( 0.19 sec) F.inp -24.15593024 OK ( 0.17 sec) Fm.inp -31274.34582 OK ( 0.42 sec) Fr.inp -24256.5335 OK ( 0.46 sec) Ga.inp -141.3051365 OK ( 0.21 sec) Gd.inp -10382.68767 OK ( 0.26 sec) Ge.inp -2076.605271 OK ( 0.50 sec) He.inp -2.855160426 OK ( 0.17 sec) Hf.inp -14315.15786 OK ( 0.25 sec) Hg.inp -18489.96942 OK ( 0.73 sec) H.inp -0.4576486485 OK ( 0.15 sec) Ho.inp -12061.46364 OK ( 0.44 sec) I.inp -6277.337938 OK ( 0.17 sec) In.inp -5742.002592 OK ( 0.49 sec) Ir.inp -16809.39285 OK ( 0.57 sec) K.inp -599.8947678 OK ( 0.17 sec) Kr.inp -1202.23854 OK ( 0.24 sec) La.inp -8907.178393 OK ( 0.26 sec) Li.inp -7.448964316 OK ( 0.15 sec) Lr.inp -33560.76145 OK ( 0.31 sec) Lu.inp -13847.75484 OK ( 0.25 sec) Md.inp -32034.92039 OK ( 0.30 sec) Mg.inp -199.838236 OK ( 0.16 sec) Mn.inp -1148.426746 OK ( 0.33 sec) Mo.inp -7.280764062 OK ( 0.18 sec) Na.inp -162.1643619 OK ( 0.58 sec) Nb.inp -3788.706945 OK ( 0.24 sec) Nd.inp -9285.360557 OK ( 0.47 sec) Ne.inp -128.7412924 OK ( 0.45 sec) Ni.inp -1507.584369 OK ( 0.41 sec) N.inp -54.32439274 OK ( 0.21 sec) No.inp -32781.06299 OK ( 0.27 sec) Np.inp -26324.22702 OK ( 0.25 sec) O.inp -74.91645222 OK ( 0.20 sec) Os.inp -16293.59374 OK ( 0.36 sec) Pa.inp -25009.63765 OK ( 0.37 sec) Pb.inp -19523.62004 OK ( 0.58 sec) Pd.inp -4937.941494 OK ( 0.59 sec) P.inp -341.0254221 OK ( 0.64 sec) Pm.inp -9651.249736 OK ( 0.42 sec) Po.inp -20670.5023 OK ( 0.39 sec) Pr.inp -8895.9693 OK ( 0.26 sec) Pt.inp -16995.85582 OK ( 0.26 sec) Pu.inp -27028.45989 OK ( 0.64 sec) Ra.inp -14723.1044 OK ( 0.22 sec) Rb.inp -2936.319637 OK ( 0.36 sec) Re.inp -15779.78313 OK ( 0.27 sec) Rh.inp -4682.99153 OK ( 0.21 sec) Rn.inp -21819.77638 OK ( 0.44 sec) Ru.inp -4438.88236 OK ( 0.36 sec) Sb.inp -6310.230408 OK ( 0.32 sec) Sc.inp -758.6652874 OK ( 0.31 sec) Se.inp -2401.12096 OK ( 0.47 sec) Si.inp -289.360567 OK ( 0.36 sec) S.inp -398.0932977 OK ( 0.36 sec) Sm.inp -10038.12256 OK ( 0.61 sec) Sn.inp -6019.814832 OK ( 0.38 sec) Sr.inp -3129.388219 OK ( 0.38 sec) Ta.inp -14795.4749 OK ( 0.43 sec) Tb.inp -11229.64912 OK ( 0.30 sec) Tc.inp -4206.714144 OK ( 0.24 sec) Te.inp -6614.277191 OK ( 0.49 sec) Th.inp -24362.66531 OK ( 0.57 sec) Ti.inp -849.0698698 OK ( 0.43 sec) Tl.inp -18964.98039 OK ( 0.28 sec) Tm.inp -12943.67323 OK ( 0.59 sec) U.inp -25598.13038 OK ( 0.56 sec) V.inp -941.6606751 OK ( 0.21 sec) W.inp -15283.01803 OK ( 0.42 sec) Xe.inp -5307.534782 OK ( 0.24 sec) Yb.inp -13395.79405 OK ( 0.29 sec) Y.inp -3333.557346 OK ( 0.27 sec) Zn.inp -1699.535304 OK ( 0.19 sec) Zr.inp -3536.662608 OK ( 0.34 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/ATOM/regtest-1 (89 of 205) done in 36.83 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 1.55 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 37.28 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 8.80 sec) H2O_md_polar.inp 0.6192882063 OK ( 64.69 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.29 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.30 sec) h2o_LRraman_LRI.inp 0.004283846216 OK ( 2.70 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-polar (90 of 205) done in 115.60 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 10.97 sec) h2o_apt_uks.inp -0.879582 OK ( 19.52 sec) h2o_apt_loc.inp -0.879586 OK ( 11.36 sec) h2o_apt_pbc.inp -0.938707 OK ( 27.55 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 28.04 sec) h2o_aat.inp -0.857427 OK ( 13.17 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dcdr (91 of 205) done in 110.60 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.74 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.72 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.76 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.75 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.78 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.80 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.90 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 1.05 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 1.28 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 6.81 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-2-swave (92 of 205) done in 19.95 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 4.37 sec) extrap-2.inp -34.29743947 OK ( 5.08 sec) extrap-3.inp -34.29743947 OK ( 4.70 sec) extrap-4.inp -34.29743962 OK ( 7.06 sec) extrap-5.inp -34.29743947 OK ( 4.65 sec) extrap-6.inp -34.2974397 OK ( 4.49 sec) extrap-7.inp -34.29743936 OK ( 6.96 sec) extrap-8.inp -34.29743792 OK ( 3.88 sec) extrap-9.inp -34.29743943 OK ( 5.42 sec) extrap-10.inp -34.29743947 OK ( 4.74 sec) extrap-1-far.inp -34.03789069 OK ( 4.26 sec) extrap-2-far.inp -34.03789067 OK ( 4.04 sec) extrap-3-far.inp -34.03789067 OK ( 4.15 sec) extrap-4-far.inp -34.03789067 OK ( 4.20 sec) extrap-5-far.inp -34.03789067 OK ( 4.15 sec) extrap-6-far.inp -34.03789056 OK ( 4.38 sec) extrap-7-far.inp -34.03789065 OK ( 5.06 sec) extrap-8-far.inp -34.03789067 OK ( 4.17 sec) extrap-9-far.inp -34.03789088 OK ( 5.68 sec) extrap-10-far.inp -34.03789067 OK ( 4.15 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-md-extrap (93 of 205) done in 95.58 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 0.82 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 0.83 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 0.63 sec) H2_curvy-1.inp -27.80868729 OK ( 8.61 sec) H2_curvy-2.inp -27.80868729 OK ( 24.78 sec) H2_curvy-3.inp -27.80868729 OK ( 8.61 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 1.53 sec) H2O-ewindow-01.inp -17.17845907 OK ( 11.05 sec) H2O-dft-ecube.inp -51.49612315 OK ( 12.73 sec) H2O-dipole.inp 0.4862112 OK ( 11.03 sec) H2O-restart-write.inp -51.49612315 OK ( 10.33 sec) H2O-restart-read.inp -51.49612342 OK ( 4.32 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 6.37 sec) H2O-curvy-prop.inp -17.16392679 OK ( 12.17 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 0.77 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 0.89 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 3.02 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 4.39 sec) C_TRS4.inp -5.308691554 OK ( 20.90 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dm-ls-scf-3 (94 of 205) done in 143.78 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 54.62 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 76.31 sec) almo-md-no-aspc.inp -136.4734843 OK ( 28.58 sec) xalmo-scf-md.inp -136.7055993 OK ( 55.59 sec) almo-md.inp -136.6225825 OK ( 31.80 sec) almo-md-wannier.inp -136.473479 OK ( 19.41 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-md (95 of 205) done in 266.31 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.59 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.85 sec) H+.inp 0.016349648 OK ( 1.22 sec) ef.inp 0.0002374429735 OK ( 0.16 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.44 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.26 sec) multipole_charge.inp -15.28764244 OK ( 0.21 sec) multipole_charge_check.inp -15.28764165 OK ( 0.22 sec) multipole_charge2.inp 6.59667401 OK ( 0.14 sec) multipole_charge3.inp 2.73306025 OK ( 0.14 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.15 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.14 sec) multipole_dipole.inp -0.01081858895 OK ( 0.15 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.15 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.16 sec) multipole_zero.inp 0.1138900356 OK ( 0.15 sec) deca_ala_include.inp -1.036150905 OK ( 0.49 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 2.08 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.52 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 3.60 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 1.95 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 1.71 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 13.50 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 6.24 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.40 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 0.87 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.39 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-1-3 (96 of 205) done in 37.86 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 107.59 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 41.51 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ps-implicit-2-3 (97 of 205) done in 149.10 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.13 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.19 sec) nh3-meta-ref.inp - OK ( 0.40 sec) nh3-meta-ref2.inp - OK ( 0.22 sec) nh3-meta-2.inp 0.1036620339 OK ( 1.19 sec) ethene_colv0.inp 0.006463893109 OK ( 0.89 sec) ethene_colv1.inp 0.006465626681 OK ( 0.90 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 0.96 sec) ethene_colv2.inp 0.01767438685 OK ( 0.88 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 0.99 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 1.49 sec) H2O-restraint.inp 0.00160734238 OK ( 0.23 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.33 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.33 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.33 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.32 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.23 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.30 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.30 sec) loop.inp -1.109752142 OK ( 0.61 sec) pentadiene.inp 0.03471293069 OK ( 0.39 sec) cyhex.inp 0.03344674451 OK ( 0.39 sec) cycbut.inp 0.1466999556 OK ( 0.30 sec) H2O-1.inp -0.0001707547128 OK ( 0.21 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.26 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.21 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.22 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.22 sec) h2o2_amber.inp 0.03791021745 OK ( 0.26 sec) gly_amber.inp -0.007347946905 OK ( 0.30 sec) mol_amber.inp -0.00785339124 OK ( 0.29 sec) acn_respa.inp -0.1612282397 OK ( 1.79 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.26 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.57 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.39 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.27 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.30 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 0.93 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 0.90 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.30 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.31 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 1.14 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 1.19 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 1.21 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 1.14 sec) H2O-meta-combine.inp 0.001043487593 OK ( 0.33 sec) lewis.inp -25.42349944 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-4 (98 of 205) done in 28.01 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 0.83 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 3.17 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 3.29 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 3.33 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 1.21 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 1.36 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 1.44 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.60 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 0.82 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 0.85 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dm-ls-scf-2 (99 of 205) done in 16.91 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 3.03 sec) water_3_g3x3.inp -0.0001460912836 OK ( 3.04 sec) water_3_dist.inp -0.000146090953 OK ( 3.02 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.45 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 3.06 sec) ethene.inp 0.003001931812 OK ( 0.38 sec) butane.inp 0.04659131174 OK ( 1.41 sec) deca_ala.inp -1.036150905 OK ( 0.49 sec) deca_ala2.inp -1.036144564 OK ( 0.51 sec) deca_ala2_xyz.inp -1.011389102 OK ( 0.65 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.51 sec) deca_ala3.inp -1.036150905 OK ( 0.52 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.50 sec) deca_ala4.inp -1.041881139 OK ( 0.55 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.46 sec) deca_ala_reftraj2_deprecated.inp -1.041881139 OK ( 0.47 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.27 sec) deca_ala_reftraj3_deprecated.inp -1.041515539 OK ( 0.27 sec) deca_ala5.inp -0.9626461164 OK ( 0.53 sec) h2po4.inp -7.93833783 OK ( 1.80 sec) multi_psf.inp -3.795124601 OK ( 3.26 sec) multi_frag.inp -4.17322869 OK ( 4.13 sec) multi_frag_check.inp -4.17322869 OK ( 3.60 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.22 sec) water_intern.inp 0.003267090217 OK ( 0.17 sec) argon_msst.inp 400.6214697 OK ( 0.31 sec) argon_msst_damped.inp 393.9878894 OK ( 0.25 sec) h2.inp 0.0031286159 OK ( 0.20 sec) h2_parse.inp 0.0031286159 OK ( 0.16 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-1-2 (100 of 205) done in 34.24 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 2.14 sec) wfn_ex2.inp -636.1263536 OK ( 1.95 sec) wfn_ex3.inp -636.1263536 OK ( 2.18 sec) wfn_ex4.inp -636.1263536 OK ( 2.39 sec) H2O-4.inp -636.0429871 OK ( 3.29 sec) LiH.inp 10.45280944 OK ( 1.94 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-3-3 (101 of 205) done in 13.90 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.21 sec) ch2o-2.inp -5.821590614 OK ( 0.24 sec) ch2o-3.inp -5.813734135 OK ( 0.27 sec) ch2o-r.inp -5.813734135 OK ( 0.25 sec) h2-1.inp -0.7087556536 OK ( 0.19 sec) h2-2.inp -0.7087556536 OK ( 0.19 sec) h2-3.inp -0.7087556536 OK ( 0.17 sec) h2-4.inp -0.7104295297 OK ( 0.24 sec) h2o-32_1.inp -131.0863694 OK ( 0.99 sec) h2o-32_2.inp -131.0799969 OK ( 1.02 sec) h2o-32_3.inp -131.0752091 OK ( 0.77 sec) h2o-32_4.inp -131.0752091 OK ( 3.80 sec) MoS.inp -2.996161829 OK ( 0.80 sec) n2.inp -4.865607296 OK ( 0.75 sec) s2.inp -4.837318087 OK ( 0.25 sec) ch2o_atprop.inp -5.812814203 OK ( 0.19 sec) MoS_atprop.inp -2.996161829 OK ( 0.81 sec) h2o-32_atprop.inp -131.0863694 OK ( 1.08 sec) co2_1.inp -8.555862466 OK ( 0.20 sec) co2_2.inp -8.555862466 OK ( 0.22 sec) co2_3.inp -8.555862466 OK ( 0.21 sec) si_kp1.inp -10.06358203 OK ( 0.84 sec) si_kp2.inp - OK ( 7.70 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-nonscc (102 of 205) done in 21.41 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 14.53 sec) CH_BeckeRoussel_R_1.0.inp -5.195660478 OK ( 14.67 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 3.11 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 2.81 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.96 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.414216057 OK ( 4.88 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 2.09 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.532503078 OK ( 12.17 sec) CH_GV09_1.0.inp -4.433077607 OK ( 20.38 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 20.88 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-hole-funct (103 of 205) done in 96.49 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 6.01 sec) H2O-chi-gpw-2.inp 212.696 OK ( 6.01 sec) O2-uks-chi-gpw-1.inp 102.372 OK ( 11.62 sec) O2-uks-chi-gpw-2.inp 102.372 OK ( 11.61 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-chi-1 (104 of 205) done in 35.24 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 6.58 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 11.02 sec) H2O-field.inp -15.9032015 OK ( 1.76 sec) H2O-field-lsd.inp -15.92914916 OK ( 2.97 sec) HF-field.inp -24.70767796 OK ( 21.24 sec) HF-field-gopt.inp -24.70292863 OK ( 60.50 sec) HF-field-debug.inp - OK ( 112.93 sec) HF-dfilter-debug.inp - OK ( 46.08 sec) HF-dfield-gopt.inp -24.70417206 OK ( 44.03 sec) HF-dfield.inp -24.7040434 OK ( 21.34 sec) HF-dfield-debug.inp - OK ( 20.97 sec) HF-loc-field.inp -24.70412191 OK ( 24.35 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 70.26 sec) HF-loc-field-debug.inp - OK ( 49.35 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-p-efield (105 of 205) done in 493.39 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 15.27 sec) H2O-meta.inp -17.16168354 OK ( 15.23 sec) H2O-meta_res0.inp -17.16173774 OK ( 6.45 sec) H2O-meta_res1.inp -17.16200759 OK ( 3.74 sec) H2O-meta_res2.inp -17.16019189 OK ( 9.55 sec) H2O-meta_res3.inp -17.16211384 OK ( 9.53 sec) H2O-tpss.inp -34.4756404 OK ( 10.57 sec) H2O-tpss_new.inp -34.4756404 OK ( 9.55 sec) farming.inp - OK ( 10.36 sec) H2O-meta_coord.inp -17.15682022 OK ( 16.15 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 8.90 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 9.52 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-2-2 (106 of 205) done in 124.83 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.33 sec) He_1.inp -1.399307797 OK ( 0.19 sec) He_2.inp -1.336212351 OK ( 0.16 sec) He_3.inp -1.416270865 OK ( 0.15 sec) He_5.inp -1.408879881 OK ( 0.15 sec) F_1.inp -24.17195477 OK ( 0.21 sec) F_2.inp -24.17195477 OK ( 0.21 sec) F_3.inp -24.17195477 OK ( 0.20 sec) F_4.inp -23.51779082 OK ( 0.20 sec) F_5.inp -23.43762368 OK ( 0.19 sec) U.inp -25598.25332 OK ( 3.54 sec) Ru.inp -15.95180662 OK ( 2.77 sec) Ru_basis.inp -15.95180662 OK ( 0.18 sec) Ru_conf.inp -15.98977747 OK ( 4.78 sec) atom_1.inp -0.4625068826 OK ( 0.19 sec) atom_2.inp -0.3568591391 OK ( 0.18 sec) atom_3.inp -0.4625068826 OK ( 0.19 sec) atom_4.inp -0.1465317301 OK ( 0.17 sec) atom_5.inp -0.4625068826 OK ( 0.19 sec) atom_c1.inp -0.460470116 OK ( 0.17 sec) atom_c2.inp -0.3486336494 OK ( 0.17 sec) atom_c3.inp -0.460470116 OK ( 0.17 sec) atom_c4.inp -0.03818239205 OK ( 0.17 sec) atom_c5.inp -0.460470116 OK ( 0.17 sec) slater_0.inp -2.847630187 OK ( 0.16 sec) slater_1.inp -526.292494 OK ( 0.16 sec) slater_2.inp -24.24303605 OK ( 0.56 sec) slater_3.inp -2.838751324 OK ( 0.15 sec) slater_4.inp 8.063992741 OK ( 0.17 sec) slater_5.inp 109583.1142 OK ( 0.18 sec) slater_6.inp 3762956.063 OK ( 0.31 sec) slater_7.inp -2.86165513 OK ( 0.94 sec) slater_8.inp -0.1875976021 OK ( 0.17 sec) slater_9.inp -525.7615444 OK ( 0.29 sec) slater_10.inp -2.84105821 OK ( 0.16 sec) Hg.inp -19601.62477 OK ( 2.14 sec) C.inp -37.7998718 OK ( 0.36 sec) C_ADMM.inp -37.7587218 OK ( 0.28 sec) C_tpss.inp -37.80143887 OK ( 0.44 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/ATOM/regtest-2 (107 of 205) done in 21.50 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 46.44 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 53.65 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sccs-1 (108 of 205) done in 100.09 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 4.55 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 16.51 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 9.27 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 12.46 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 12.37 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 12.43 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-4-3 (109 of 205) done in 67.60 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.46 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.92 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.45 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.30 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.25 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.29 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.28 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.25 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.48 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.26 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.55 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.31 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.28 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.53 sec) water_IPBV.inp -7.744266186 OK ( 1.98 sec) water_IPBV_flex.inp -6.428099992 OK ( 1.80 sec) sod.inp 11.94215043 OK ( 0.29 sec) sod2.inp 11.94215043 OK ( 0.31 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.24 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.26 sec) nacl_wat.inp -9.110296224 OK ( 4.70 sec) H2O-ST_debug.inp 1.981839e-06 OK ( 8.92 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 0.63 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.66 sec) H2O_cs_intra_debug.inp - OK ( 11.26 sec) H2O_cs_intra_debug.inp 1.57e-06 OK ( 11.27 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 1.95 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-2 (110 of 205) done in 51.89 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 43.76 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 53.56 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sccs-3 (111 of 205) done in 97.32 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 4.42 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 2.41 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 2.26 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 4.33 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 4.32 sec) C4H10-qmmm-gauss-5.inp -14.206401 OK ( 4.35 sec) C4H10-qmmm-gauss-6.inp -14.206401 OK ( 4.29 sec) C4H10-qmmm-gauss-7.inp -14.93841857 OK ( 4.24 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 2.28 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 2.80 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 6.65 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 6.97 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 5.95 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 5.97 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 3.32 sec) constr.inp -28.23141514 OK ( 13.62 sec) C4H10-qmmm-gauss-12.inp -14.206401 OK ( 4.51 sec) constr_hb_mm.inp -30.72831524 OK ( 9.57 sec) constr_hb_qm.inp -30.55019252 OK ( 9.49 sec) water_3_dist.inp -17.13144098 OK ( 2.67 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-3 (112 of 205) done in 104.41 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 4.64 sec) 2gly_IT-NEB-CV.inp -1.787452875 OK ( 3.91 sec) 2gly_IT-NEB-CV-res.inp -1.798249354 OK ( 1.86 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 11.28 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8442875 OK ( 9.91 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NEB/regtest-4 (113 of 205) done in 31.59 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 10.01 sec) NO2-EPR-2.inp -0.00132302 OK ( 6.06 sec) NO2-EPR-3.inp -0.001235 OK ( 6.94 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-epr-2 (114 of 205) done in 23.01 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 13.54 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 14.46 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 13.49 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 22.22 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 4.66 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-image (115 of 205) done in 68.37 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 13.31 sec) almo-guess.inp -137.6530429 OK ( 36.68 sec) almo-scf.inp -137.6522141 OK ( 37.98 sec) almo-d.inp -85.96394479 OK ( 46.62 sec) almo-fullx.inp -137.6538995 OK ( 16.86 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 27.03 sec) almo-then-wannier.inp -137.653091 OK ( 16.96 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-1 (116 of 205) done in 195.43 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 4.52 sec) HeH-cdft-newton-fd1backward.inp -2.800990701 OK ( 4.26 sec) HeH-cdft-newton-fd2.inp -2.713197736 OK ( 5.41 sec) HeH-cdft-newton-fd1central.inp -2.763574467 OK ( 5.44 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448526458 OK ( 15.14 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 3.14 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 18.96 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-4-2 (117 of 205) done in 56.87 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-8 G87.inp -1.45433971 OK ( 4.04 sec) G87_2.inp -1.45433971 OK ( 4.08 sec) G96.inp -1.369749662 OK ( 3.93 sec) G96_ei_scale.inp -1.457680673 OK ( 3.97 sec) water.inp -2.176717912e-05 OK ( 1.95 sec) water_vel.inp 0.0003269551419 OK ( 1.94 sec) water_2.inp 0.002109871169 OK ( 1.95 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-8 (118 of 205) done in 21.86 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.32 sec) wdim_nonscc.inp -5.770172371 OK ( 0.33 sec) wdimmc_scc.inp -5.766599393 OK ( 0.31 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.32 sec) epc_1.inp -5.770199034 OK ( 0.35 sec) epc_2.inp -5.770172371 OK ( 0.26 sec) epc_3.inp -5.770199034 OK ( 0.38 sec) epc_4.inp -5.770211194 OK ( 0.44 sec) fdeb_1.inp - OK ( 4.63 sec) fdeb_2.inp - OK ( 1.75 sec) fdeb_3.inp - OK ( 1.07 sec) fdeb_4.inp - OK ( 8.97 sec) fdeb_5.inp - OK ( 1.33 sec) fdeb_6.inp - OK ( 2.19 sec) fdeb_7.inp - OK ( 3.78 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/xTB/regtest (119 of 205) done in 26.41 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 5.03 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 5.01 sec) vib-mixed.inp 2160.693948 OK ( 10.70 sec) dip-mixed.inp -17.24850633 OK ( 2.61 sec) vib-int-mixed.inp 2284.489403 OK ( 45.24 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-1-vib (120 of 205) done in 68.60 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 0.99 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 1.03 sec) water_colv_excl_mm.inp -12.80717763 OK ( 1.06 sec) water_colv_excl_qm.inp -12.80780864 OK ( 1.02 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.90 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.06 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 0.92 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 1.00 sec) Si_tersoff_qmmm.inp -3418.068093 OK ( 7.79 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/SE/regtest_2 (121 of 205) done in 15.78 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 11.03 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.38 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 14.23 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 16.23 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 41.06 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 14.19 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 14.50 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NNP/regtest-1 (122 of 205) done in 111.62 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.24 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.28 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.28 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.27 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.26 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.28 sec) nh3-meta-0.inp 0.1103559725 OK ( 1.19 sec) nh3-meta-1.inp 0.02395480691 OK ( 1.21 sec) nh3-meta-2.inp 0.006461194533 OK ( 1.17 sec) nh3-meta-3.inp 0.002564878078 OK ( 1.20 sec) nh3-meta-4.inp 0.01529445258 OK ( 2.14 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 1.33 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 1.34 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.44 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 1.16 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 1.12 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 1.15 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-10 (123 of 205) done in 15.05 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 4.80 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 4.52 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 4.70 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 3.11 sec) acn-qmmm-re.inp -14.78512402 OK ( 2.05 sec) acn-conn-1.inp -291.8827795 OK ( 4.84 sec) wat_nacl.inp -16.69150388 OK ( 6.56 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-4 (124 of 205) done in 30.58 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 5.73 sec) H2-big-2.inp -27.80842206 OK ( 5.60 sec) H2-big-3.inp -27.8085864 OK ( 5.73 sec) H2-big-4.inp -27.80850517 OK ( 5.62 sec) H2-big-5.inp -18.23364515 OK ( 2.21 sec) H2-big-6.inp -18.23364515 OK ( 2.03 sec) H2-big-7.inp -27.80842206 OK ( 10.36 sec) H2-big-8.inp -27.80842206 OK ( 8.35 sec) H2-big-9.inp -27.80839564 OK ( 5.39 sec) H2-big-10.inp -27.86156791 OK ( 25.60 sec) H2-big-11.inp -27.86159054 OK ( 48.86 sec) H2-big-12.inp -27.80842206 OK ( 5.61 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 2.41 sec) H2-big-nimages.inp -27.80842206 OK ( 5.67 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 0.64 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 2.15 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 0.63 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dm-ls-scf-1 (125 of 205) done in 142.57 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.33 sec) c_32_B6Cu.inp - OK ( 0.17 sec) c_32_BaHg11.inp - OK ( 0.23 sec) c_32_bcc.inp - OK ( 0.16 sec) c_32_bcristobalite.inp - OK ( 0.17 sec) c_32_Ca33Ge.inp - OK ( 0.19 sec) c_32_Ca7Ge.inp - OK ( 0.16 sec) c_32_causterite.inp - OK ( 0.29 sec) c_32_cferrite.inp - OK ( 0.29 sec) c_32_Cr23C6.inp - OK ( 0.30 sec) c_32_Cr3Si.inp - OK ( 0.20 sec) c_32_CsCl.inp - OK ( 0.17 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.18 sec) c_32_diamond.inp - OK ( 0.17 sec) c_32_F3W3C.inp - OK ( 0.26 sec) c_32_fcc.inp - OK ( 0.16 sec) c_32_ferrite.inp - OK ( 0.22 sec) c_32_fluorite.inp - OK ( 0.18 sec) c_32_Ga4Ni3.inp - OK ( 0.37 sec) c_32_hausterite.inp - OK ( 0.22 sec) c_32_Heusler.inp - OK ( 0.18 sec) c_32_hferrite16.inp - OK ( 0.20 sec) c_32_hferrite54.inp - OK ( 0.29 sec) c_32_La2O3.inp - OK ( 0.18 sec) c_32_NaCl.inp - OK ( 0.16 sec) c_32_NbO.inp - OK ( 0.19 sec) c_32_NiTi2.inp - OK ( 0.24 sec) c_32_Pt3O4.inp - OK ( 0.17 sec) c_32_Sb2Tl7.inp - OK ( 0.22 sec) c_32_Si34.inp - OK ( 0.27 sec) c_32_Si46.inp - OK ( 0.31 sec) c_32_spinel.inp - OK ( 0.22 sec) c_32_UB12.inp - OK ( 0.22 sec) c_3_Te.inp - OK ( 0.19 sec) c_4_PbZrO3.inp - OK ( 0.20 sec) c_5_AgAuTe4.inp - OK ( 0.19 sec) c_5_AlCl3.inp - OK ( 0.19 sec) c_5_AsCu3S4.inp - OK ( 0.22 sec) c_5_aSe.inp - OK ( 0.28 sec) c_5_AsGa.inp - OK ( 0.19 sec) c_5_AsK3S4.inp - OK ( 0.25 sec) c_5_Au5Mn2.inp - OK ( 0.18 sec) c_5_AuTe2.inp - OK ( 0.19 sec) c_5_B2Pd5.inp - OK ( 0.20 sec) c_5_bSe.inp - OK ( 0.30 sec) c_5_CdTe.inp - OK ( 0.16 sec) c_5_CeNiC2.inp - OK ( 0.18 sec) c_5_CuO.inp - OK ( 0.19 sec) c_5_FeCaSi2O6.inp - OK ( 0.22 sec) c_5_GeS2.inp - OK ( 0.21 sec) c_5_HgBr2.inp - OK ( 0.16 sec) c_5_KClO3.inp - OK ( 0.19 sec) c_5_NiTi.inp - OK ( 0.17 sec) c_5_O2.inp - OK ( 0.17 sec) c_5_P84.inp - OK ( 0.60 sec) c_5_PdSn2.inp - OK ( 0.17 sec) c_5_Pu.inp - OK ( 0.20 sec) c_5_ZrO2.inp - OK ( 0.18 sec) c_7_AgZn.inp - OK ( 0.19 sec) c_7_BiI3.inp - OK ( 0.18 sec) c_7_cubane.inp - OK ( 0.23 sec) c_7_FeTiO3.inp - OK ( 0.22 sec) c_7_PdAl.inp - OK ( 0.27 sec) c_8_AlF3.inp - OK ( 0.19 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-4 (126 of 205) done in 14.13 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.69 sec) pot_input.inp 0.0427871243 OK ( 0.20 sec) pot_bond.inp 0.01832010638 OK ( 0.19 sec) pot_bend.inp 0.006399018117 OK ( 0.20 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 ( 0.19 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.19 sec) gmax.inp -1.082992226 OK ( 0.27 sec) argon_wildcard.inp -0.2096349295 OK ( 0.22 sec) argon_muc.inp -0.4170663342 OK ( 0.97 sec) argon_muc-r.inp -0.4190923589 OK ( 1.02 sec) argon.inp -0.2112299639 OK ( 0.90 sec) argon_npt.inp -0.2059740245 OK ( 0.87 sec) water_1.inp 0.003747604587 OK ( 1.54 sec) water_1_res_1.inp 0.002806767262 OK ( 0.44 sec) water_1_res_2.inp 0.009063524399 OK ( 0.30 sec) water_1_res_3.inp 0.008010945505 OK ( 0.32 sec) water_2.inp 0.002683365303 OK ( 1.49 sec) water_2_rescaleF.inp 0.9387010189 OK ( 1.51 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-1-1 (127 of 205) done in 11.91 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 4.55 sec) HeH-cdft-secant.inp -2.433801614 OK ( 6.72 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 10.91 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 10.97 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707903 OK ( 7.83 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-4-1 (128 of 205) done in 40.99 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 12.10 sec) dftd2_t1.inp -0.002910714182 OK ( 0.94 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.23 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.24 sec) dftd2_t4.inp -0.0278560736 OK ( 7.47 sec) dftd3_t1.inp -0.001476851988 OK ( 0.97 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.26 sec) dftd3_t3.inp -0.000215884852 OK ( 0.73 sec) dftd3src1.inp -0.02610167828 OK ( 10.61 sec) dftd3src2.inp -0.0119047261 OK ( 27.53 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dft-vdw-corr-1 (129 of 205) done in 61.08 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/DFTB/regtest wdim_scc.inp -4.073550237 OK ( 0.23 sec) wdim_nonscc.inp -4.104984501 OK ( 0.24 sec) wdimmc_scc.inp -4.070607573 OK ( 0.23 sec) wdimmc_nonscc.inp -4.101697973 OK ( 0.22 sec) epc_1.inp -4.073572058 OK ( 0.31 sec) epc_2.inp -4.073550237 OK ( 0.21 sec) epc_3.inp -4.105009108 OK ( 0.29 sec) epc_4.inp -4.073580204 OK ( 0.47 sec) fdeb_1.inp - OK ( 4.47 sec) fdeb_2.inp - OK ( 4.71 sec) fdeb_3.inp - OK ( 0.96 sec) fdeb_4.inp - OK ( 8.92 sec) fdeb_5.inp - OK ( 1.21 sec) fdeb_6.inp - OK ( 9.18 sec) fdeb_7.inp - OK ( 12.91 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/DFTB/regtest (130 of 205) done in 44.58 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 4.75 sec) langevin_regions-2.inp -34.29678092 OK ( 4.59 sec) langevin_regions-3.inp -34.28350497 OK ( 4.60 sec) langevin_regions-4.inp -34.2872733 OK ( 4.69 sec) langevin_regions-5.inp -34.36743843 OK ( 5.12 sec) langevin_regions-6.inp -34.36335813 OK ( 5.09 sec) langevin_regions-7.inp -34.3740412 OK ( 5.10 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-md-lgvregion (131 of 205) done in 33.94 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 1.04 sec) htest_2.inp -17.14603642 OK ( 1.05 sec) htest_3.inp -17.14603642 OK ( 1.13 sec) htest_4.inp -17.14603642 OK ( 1.08 sec) htest_5.inp -17.14603642 OK ( 1.06 sec) htest_6.inp -17.14603642 OK ( 1.41 sec) htest_7.inp -17.13771713 OK ( 1.33 sec) htest_8.inp -17.13771713 OK ( 1.36 sec) htest_9.inp -17.13771713 OK ( 1.73 sec) hlsd_1.inp -16.81101157 OK ( 1.92 sec) hlsd_2.inp -16.81101157 OK ( 2.56 sec) hlsd_3.inp -16.81101157 OK ( 1.94 sec) hlsd_4.inp -16.81101157 OK ( 2.03 sec) hlsd_5.inp -16.81101157 OK ( 2.48 sec) hlsd_6.inp -16.80070758 OK ( 2.52 sec) hlsd_7.inp -16.80070758 OK ( 2.50 sec) hlsd_8.inp -16.80070758 OK ( 3.10 sec) hlsd_9.inp -16.80070758 OK ( 2.94 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-hirshfeld (132 of 205) done in 33.17 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 6.48 sec) water-cdft-1.inp 7.980507208 OK ( 1.08 sec) water-cdft-2.inp 7.980507208 OK ( 1.11 sec) water-cdft-3.inp 7.980507208 OK ( 1.09 sec) water-cdft-4.inp 7.980507208 OK ( 1.10 sec) water-cdft-5.inp 7.980507208 OK ( 1.09 sec) water-cdft-6.inp 7.980507208 OK ( 1.11 sec) water-cdft-9.inp 9.993315307 OK ( 18.05 sec) water-cdft-7.inp 7.895327943 OK ( 1.09 sec) water-cdft-8.inp 7.980463707 OK ( 1.08 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-1 (133 of 205) done in 33.30 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555831 OK ( 2.25 sec) h2o_ot_refine_2.inp -17.09533893 OK ( 2.25 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 2.69 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 2.68 sec) o2_ot_refine_1.inp -31.50322327 OK ( 3.57 sec) o2_ot_refine_2.inp -31.29867257 OK ( 3.54 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 4.28 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 4.15 sec) ethylene_l1_loc.inp 40.6360164 OK ( 4.66 sec) o2_ot_refine_roks.inp -31.23722654 OK ( 3.54 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-refine (134 of 205) done in 33.61 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 43.22 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sccs-2 (135 of 205) done in 43.22 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.79 sec) argon-nose.inp -0.1695623756 OK ( 0.99 sec) argon-csvr.inp -0.170032262 OK ( 0.87 sec) argon-gle.inp -0.1788822513 OK ( 0.94 sec) argon-gle_r.inp -0.1703203103 OK ( 0.97 sec) water_mm3.inp 0.003534941657 OK ( 0.14 sec) lamol.inp 0.8088165094 OK ( 4.56 sec) imp_test_11.inp 0.8045746472 OK ( 0.19 sec) imp_test_12.inp 0.8045746472 OK ( 0.16 sec) imp_test_21.inp 0.8045746472 OK ( 0.15 sec) imp_test_22.inp 0.8045746472 OK ( 0.15 sec) opbend_test.inp 3.691532536 OK ( 0.15 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.15 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.16 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.17 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.16 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.16 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.16 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 ( 0.16 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.15 sec) ignore.inp -9.116365366e-07 OK ( 0.25 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-14 (136 of 205) done in 11.76 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 39.96 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-eda (137 of 205) done in 39.96 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 2.17 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 2.16 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 2.21 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 2.22 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 2.21 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 2.33 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 2.23 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 2.22 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 2.21 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 2.19 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 2.17 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 2.12 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 2.18 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 2.20 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 2.17 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 2.13 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dm-ls-scf-4 (138 of 205) done in 35.14 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 6.71 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 7.62 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 14.19 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-all-electron (139 of 205) done in 28.53 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 3.33 sec) NO2-ROKS.inp -203.7783357 OK ( 9.01 sec) C-levelshift.inp -37.44694658 OK ( 3.55 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 16.54 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 3.46 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gapw-2 (140 of 205) done in 35.88 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FARMING/regtest-2 farming-1.inp - OK ( 0.82 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FARMING/regtest-2 (141 of 205) done in 0.82 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.34 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.29 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-excl-R (142 of 205) done in 19.53 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 56.42 sec) acid_water_meta.inp -79.84585656 OK ( 17.99 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-meta (143 of 205) done in 74.41 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.17 sec) c_27_CdSb.inp - OK ( 0.17 sec) c_27_Cementite.inp - OK ( 0.20 sec) c_27_CNCl.inp - OK ( 0.16 sec) c_27_Co2Si.inp - OK ( 0.20 sec) c_27_CrB.inp - OK ( 0.16 sec) c_27_Cu3Sb.inp - OK ( 0.17 sec) c_27_CuSbS2.inp - OK ( 0.18 sec) c_27_CuTe.inp - OK ( 0.15 sec) c_27_Fe2C.inp - OK ( 0.17 sec) c_27_FeB.inp - OK ( 0.21 sec) c_27_FeS2.inp - OK ( 0.16 sec) c_27_Ga3Pt5.inp - OK ( 0.19 sec) c_27_GeS.inp - OK ( 0.16 sec) c_27_gPu.inp - OK ( 0.15 sec) c_27_HgCl2.inp - OK ( 0.17 sec) c_27_I2.inp - OK ( 0.18 sec) c_27_KCNS.inp - OK ( 0.19 sec) c_27_MgB2C2.inp - OK ( 0.30 sec) c_27_MgB4.inp - OK ( 0.21 sec) c_27_MnP.inp - OK ( 0.17 sec) c_27_MoPt2.inp - OK ( 0.20 sec) c_27_PbCl2.inp - OK ( 0.17 sec) c_27_PtSn4.inp - OK ( 0.17 sec) c_27_ReSi2.inp - OK ( 0.16 sec) c_27_Sb2O3.inp - OK ( 0.19 sec) c_27_Sb2S3.inp - OK ( 0.19 sec) c_27_sGa.inp - OK ( 0.16 sec) c_27_SnS.inp - OK ( 0.17 sec) c_27_SSi2.inp - OK ( 0.16 sec) c_27_TiO2.inp - OK ( 0.22 sec) c_27_TiS2.inp - OK ( 0.16 sec) c_27_TlF.inp - OK ( 0.15 sec) c_28_aHg.inp - OK ( 0.15 sec) c_28_arsenic.inp - OK ( 0.16 sec) c_28_bPo.inp - OK ( 0.14 sec) c_28_CO.inp - OK ( 0.16 sec) c_28_corundum.inp - OK ( 0.18 sec) c_28_CoU.inp - OK ( 0.17 sec) c_28_CuPt.inp - OK ( 0.15 sec) c_28_Ga4Ni.inp - OK ( 0.19 sec) c_28_NH3.inp - OK ( 0.20 sec) c_28_NiSSb.inp - OK ( 0.18 sec) c_29_Al12W.inp - OK ( 0.21 sec) c_29_aN2.inp - OK ( 0.15 sec) c_29_BC8.inp - OK ( 0.18 sec) c_29_bixbyite.inp - OK ( 0.30 sec) c_29_SC16.inp - OK ( 0.20 sec) c_29_skutterudite.inp - OK ( 0.20 sec) c_2_aPu.inp - OK ( 0.20 sec) c_2_Cf.inp - OK ( 0.16 sec) c_2_P2I4.inp - OK ( 0.15 sec) c_31_aMn.inp - OK ( 0.28 sec) c_31_AsCu3S4.inp - OK ( 0.16 sec) c_31_C3Pu2.inp - OK ( 0.21 sec) c_31_cl16.inp - OK ( 0.17 sec) c_31_Cu5Zn8.inp - OK ( 0.22 sec) c_31_Fe4C.inp - OK ( 0.16 sec) c_31_MgAgAs.inp - OK ( 0.16 sec) c_31_MgSnCu4.inp - OK ( 0.17 sec) c_31_SiF4.inp - OK ( 0.16 sec) c_31_sulvanite.inp - OK ( 0.16 sec) c_31_zincblende.inp - OK ( 0.15 sec) c_32_Ag2O.inp - OK ( 0.16 sec) c_32_aPo.inp - OK ( 0.16 sec) c_32_aReO3.inp - OK ( 0.19 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-3 (144 of 205) done in 11.89 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FARMING/regtest-1 farming-1.inp - OK ( 1.10 sec) farming-2.inp - OK ( 1.09 sec) farming-3.inp - OK ( 1.08 sec) farming-4.inp - OK ( 1.08 sec) farming-5.inp - OK ( 1.20 sec) farming-6.inp - OK ( 0.99 sec) farming-7.inp - OK ( 1.13 sec) farming-8.inp - OK ( 1.09 sec) farming-9.inp - OK ( 0.44 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FARMING/regtest-1 (145 of 205) done in 9.20 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 3.35 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 1.67 sec) H2-rtp.inp -0.9022396835 OK ( 2.26 sec) H2-emd.inp -0.9022400194 OK ( 2.84 sec) H2plus-emd-1.inp -0.650541654 OK ( 2.32 sec) H2plus-emd.inp -0.6404551279 OK ( 3.57 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-1 (146 of 205) done in 16.01 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.32 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.31 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.28 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.30 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.29 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.31 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-excl-G (147 of 205) done in 19.02 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.22 sec) c_10_Al3Ni2.inp - OK ( 0.16 sec) c_10_aSm.inp - OK ( 0.16 sec) c_10_BaPtSb.inp - OK ( 0.16 sec) c_10_bB.inp - OK ( 0.79 sec) c_10_Bi2Te3.inp - OK ( 0.16 sec) c_10_bO2.inp - OK ( 0.15 sec) c_10_CaC6.inp - OK ( 0.17 sec) c_10_caswellsiverite.inp - OK ( 0.17 sec) c_10_Fe7W6.inp - OK ( 0.20 sec) c_10_H3Ho.inp - OK ( 0.22 sec) c_10_hgraphite.inp - OK ( 0.16 sec) c_10_LiNbO3.inp - OK ( 0.18 sec) c_10_Mo2B5.inp - OK ( 0.18 sec) c_10_omega.inp - OK ( 0.15 sec) c_10_WC.inp - OK ( 0.15 sec) c_12_Al2CdS4.inp - OK ( 0.16 sec) c_12_BPO4.inp - OK ( 0.17 sec) c_13_MoNi4.inp - OK ( 0.20 sec) c_13_PdS.inp - OK ( 0.19 sec) c_13_Te4Ti5.inp - OK ( 0.18 sec) c_14_cristaobalite.inp - OK ( 0.18 sec) c_14_keatite.inp - OK ( 0.26 sec) c_14_ST12.inp - OK ( 0.18 sec) c_15_BaS3.inp - OK ( 0.15 sec) c_15_chalcopyrite.inp - OK ( 0.16 sec) c_15_PZT.inp - OK ( 0.16 sec) c_15_stannite.inp - OK ( 0.17 sec) c_17_Al2Cu.inp - OK ( 0.16 sec) c_17_Al3Ti.inp - OK ( 0.15 sec) c_17_Al3Zr.inp - OK ( 0.16 sec) c_17_Al4Ba.inp - OK ( 0.16 sec) c_17_anatase.inp - OK ( 0.18 sec) c_17_aPa.inp - OK ( 0.15 sec) c_17_AsCuSiZr.inp - OK ( 0.16 sec) c_17_AuCu.inp - OK ( 0.17 sec) c_17_B50.inp - OK ( 0.38 sec) c_17_bBeO.inp - OK ( 0.17 sec) c_17_BCT5Si.inp - OK ( 0.14 sec) c_17_bNp.inp - OK ( 0.15 sec) c_17_bSn.inp - OK ( 0.15 sec) c_17_bU.inp - OK ( 0.18 sec) c_17_Cu2Sb.inp - OK ( 0.15 sec) c_17_CuTi3.inp - OK ( 0.15 sec) c_17_Ga2Hf.inp - OK ( 0.16 sec) c_17_gCuTi.inp - OK ( 0.16 sec) c_17_HoCoGa5.inp - OK ( 0.16 sec) c_17_In2S3.inp - OK ( 0.24 sec) c_17_In.inp - OK ( 0.17 sec) c_17_Ir3Si.inp - OK ( 0.18 sec) c_17_Mn12Th.inp - OK ( 0.21 sec) c_17_Mn3O4.inp - OK ( 0.18 sec) c_17_MoB.inp - OK ( 0.19 sec) c_17_MoSi2.inp - OK ( 0.15 sec) c_17_N2.inp - OK ( 0.15 sec) c_17_NbNi8.inp - OK ( 0.18 sec) c_17_NbP.inp - OK ( 0.16 sec) c_17_PbO.inp - OK ( 0.20 sec) c_17_PPr4.inp - OK ( 0.30 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-1 (148 of 205) done in 11.14 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.16 sec) c_17_rutile.inp - OK ( 0.17 sec) c_17_sCrFe.inp - OK ( 0.27 sec) c_17_SeTl.inp - OK ( 0.17 sec) c_17_Si2U3.inp - OK ( 0.18 sec) c_17_SiU3.inp - OK ( 0.16 sec) c_17_TCC.inp - OK ( 0.19 sec) c_17_ThH2.inp - OK ( 0.20 sec) c_17_V4Zn5.inp - OK ( 0.19 sec) c_17_zircon.inp - OK ( 0.20 sec) c_1_AsKSe2.inp - OK ( 0.17 sec) c_1_FeS2.inp - OK ( 0.18 sec) c_21_bainite.inp - OK ( 0.17 sec) c_21_bquartz.inp - OK ( 0.17 sec) c_21_CrSi2.inp - OK ( 0.16 sec) c_21_Mg2Ni.inp - OK ( 0.21 sec) c_22_Al5C3N.inp - OK ( 0.21 sec) c_22_bgraphite.inp - OK ( 0.17 sec) c_22_BN.inp - OK ( 0.15 sec) c_22_moissanite4.inp - OK ( 0.19 sec) c_22_moissanite6.inp - OK ( 0.19 sec) c_22_wurzite.inp - OK ( 0.15 sec) c_23_calcite.inp - OK ( 0.17 sec) c_23_Fe2P.inp - OK ( 0.18 sec) c_23_KAgCN2.inp - OK ( 0.22 sec) c_24_aLa.inp - OK ( 0.15 sec) c_24_AlB4Mg.inp - OK ( 0.18 sec) c_24_AlCCr2.inp - OK ( 0.18 sec) c_24_AlN3Ti4.inp - OK ( 0.21 sec) c_24_AsTi.inp - OK ( 0.17 sec) c_24_BNk.inp - OK ( 0.17 sec) c_24_CaCu5.inp - OK ( 0.15 sec) c_24_CaIn2.inp - OK ( 0.15 sec) c_24_CMo.inp - OK ( 0.19 sec) c_24_CoSn.inp - OK ( 0.16 sec) c_24_Ctb.inp - OK ( 0.24 sec) c_24_Cu2Te.inp - OK ( 0.16 sec) c_24_CuS.inp - OK ( 0.17 sec) c_24_graphite.inp - OK ( 0.16 sec) c_24_hcpA3.inp - OK ( 0.14 sec) c_24_idealo.inp - OK ( 0.17 sec) c_24_InNi2.inp - OK ( 0.20 sec) c_24_lavesC14.inp - OK ( 0.17 sec) c_24_lavesC36.inp - OK ( 0.22 sec) c_24_Li3N.inp - OK ( 0.16 sec) c_24_LiBC.inp - OK ( 0.19 sec) c_24_londsalite.inp - OK ( 0.17 sec) c_24_MoS2.inp - OK ( 0.16 sec) c_24_Na3As.inp - OK ( 0.15 sec) c_24_Ni3Sn.inp - OK ( 0.19 sec) c_24_NiAs.inp - OK ( 0.15 sec) c_24_sHex.inp - OK ( 0.17 sec) c_24_tridymite.inp - OK ( 0.17 sec) c_24_W2B5.inp - OK ( 0.21 sec) c_25_AgAuSe.inp - OK ( 0.17 sec) c_25_AlPS4.inp - OK ( 0.17 sec) c_25_BaS3.inp - OK ( 0.18 sec) c_27_aIrV.inp - OK ( 0.16 sec) c_27_aNp.inp - OK ( 0.17 sec) c_27_aS.inp - OK ( 0.26 sec) c_27_aU.inp - OK ( 0.17 sec) c_27_bP.inp - OK ( 0.18 sec) c_27_C3Cr7.inp - OK ( 0.33 sec) c_27_CaCl2.inp - OK ( 0.18 sec) c_27_CaTiO3.inp - OK ( 0.23 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-2 (149 of 205) done in 11.88 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nonortho graphite.inp -19.52493251 OK ( 3.34 sec) graphite2.inp -19.72729669 OK ( 4.12 sec) graphite3.inp -19.52493251 OK ( 3.27 sec) graphite-stm.inp - OK ( 40.65 sec) graphite-lumo.inp -15.51703 OK ( 8.26 sec) graph_b111.inp 21.59561879 OK ( 73.06 sec) graph_b111_gapw.inp 17.06607697 OK ( 90.36 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nonortho (150 of 205) done in 223.06 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 12.61 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 6.08 sec) no-gapw-nics.inp 16507 OK ( 3.52 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-3 (151 of 205) done in 22.21 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 1.94 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 1.46 sec) 2gly_DIIS-SD-NEB.inp -0.9269735246 OK ( 1.11 sec) 2gly_DIIS-SD-2.inp -1.064907758 OK ( 1.53 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 1.46 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 1.44 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NEB/regtest-2 (152 of 205) done in 8.93 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 4.54 sec) He+-noconstraint.inp -2.050079345 OK ( 0.73 sec) H-noconstraint.inp -0.4573446578 OK ( 0.80 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.80 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.86 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.81 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.87 sec) HeH-cdft-9.inp - OK ( 0.93 sec) HeH-cdft-5.inp 0.1451730893 OK ( 2.30 sec) HeH-cdft-6.inp 0.1451730893 OK ( 2.27 sec) HeH-cdft-7.inp 0.1451730893 OK ( 2.24 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.85 sec) HeH-cdft-10.inp - OK ( 0.93 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-2 (153 of 205) done in 18.93 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 1.83 sec) ch4-gapw-issc-2.inp 1.124127265 OK ( 1.97 sec) no-gapw-issc-1.inp 241.1487818 OK ( 2.45 sec) nh3-issc-op-1.inp 18.40828424 OK ( 1.25 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 1.84 sec) he-polar-1.inp 13.6258 OK ( 0.71 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-spin-spin-1 (154 of 205) done in 10.06 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.67 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.46 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.43 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.70 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.54 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.48 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.68 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.45 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.44 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.49 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.49 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.51 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.50 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-9 (155 of 205) done in 6.84 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 9.70 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 9.76 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 9.71 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FE/regtest-1 (156 of 205) done in 29.18 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532118 OK ( 0.93 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 1.14 sec) h2o_ot_lwdn_1.inp -17.0960722 OK ( 0.92 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 1.15 sec) o2_ot_chol_1.inp -31.70785813 OK ( 1.20 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 1.50 sec) o2_ot_lwdn_1.inp -31.70373819 OK ( 1.17 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 1.50 sec) h2o_ot_precond_2.inp -15.99989408 OK ( 0.39 sec) h2o_ot_precond_3.inp -15.99989408 OK ( 0.38 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.43 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.44 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.44 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.44 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.43 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.43 sec) no_ot_precond_2.inp -24.42342774 OK ( 0.59 sec) no_ot_precond_3.inp -24.42342774 OK ( 0.59 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.66 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.66 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.68 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.68 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.67 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-refine-2 (157 of 205) done in 18.09 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 12.21 sec) he2_bug_disp.inp 144.732 OK ( 3.11 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nmr-2 (158 of 205) done in 15.32 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.18 sec) c_8_Fe2P.inp - OK ( 0.17 sec) c_8_gSe.inp - OK ( 0.16 sec) c_8_Ni3S2.inp - OK ( 0.19 sec) c_9_LiNbO3.inp - OK ( 0.21 sec) c_9_moissanite.inp - OK ( 0.21 sec) c_9_NiS.inp - OK ( 0.20 sec) c_s24_CrCl3.inp - OK ( 0.23 sec) G_C1.inp - OK ( 0.15 sec) G_C2h.inp - OK ( 0.16 sec) G_C2.inp - OK ( 0.16 sec) G_C2v.inp - OK ( 0.18 sec) G_C3h.inp - OK ( 0.17 sec) G_C3.inp - OK ( 0.16 sec) G_C3v.inp - OK ( 0.16 sec) G_C4h.inp - OK ( 0.17 sec) G_C4.inp - OK ( 0.17 sec) G_C4v.inp - OK ( 0.17 sec) G_C5h.inp - OK ( 0.15 sec) G_C5.inp - OK ( 0.18 sec) G_C5v.inp - OK ( 0.17 sec) G_C6h.inp - OK ( 0.17 sec) G_C6.inp - OK ( 0.16 sec) G_C6v.inp - OK ( 0.16 sec) G_C7h.inp - OK ( 0.15 sec) G_C7.inp - OK ( 0.24 sec) G_C7v.inp - OK ( 0.18 sec) G_C8h.inp - OK ( 0.15 sec) G_C8.inp - OK ( 0.18 sec) G_C8v.inp - OK ( 0.18 sec) G_Ci.inp - OK ( 0.15 sec) G_Cinfv.inp - OK ( 0.15 sec) G_Cs.inp - OK ( 0.15 sec) G_D2d.inp - OK ( 0.18 sec) G_D2h.inp - OK ( 0.17 sec) G_D2.inp - OK ( 0.15 sec) G_D3d.inp - OK ( 0.17 sec) G_D3h.inp - OK ( 0.16 sec) G_D3.inp - OK ( 0.18 sec) G_D4d.inp - OK ( 0.17 sec) G_D4h.inp - OK ( 0.17 sec) G_D4.inp - OK ( 0.17 sec) G_D5d.inp - OK ( 0.15 sec) G_D5h.inp - OK ( 0.16 sec) G_D5.inp - OK ( 0.15 sec) G_D6d.inp - OK ( 0.19 sec) G_D6h.inp - OK ( 0.15 sec) G_D6.inp - OK ( 0.16 sec) G_D7d.inp - OK ( 0.18 sec) G_D7h.inp - OK ( 0.17 sec) G_D7.inp - OK ( 0.17 sec) G_D8d.inp - OK ( 0.16 sec) G_D8h.inp - OK ( 0.15 sec) G_D8.inp - OK ( 0.18 sec) G_Dinfh.inp - OK ( 0.15 sec) G_Ih.inp - OK ( 0.15 sec) G_I.inp - OK ( 0.24 sec) G_Kh.inp - OK ( 0.18 sec) G_Oh.inp - OK ( 0.17 sec) G_O.inp - OK ( 0.17 sec) G_S4.inp - OK ( 0.16 sec) G_S6.inp - OK ( 0.18 sec) G_S8.inp - OK ( 0.18 sec) G_Td.inp - OK ( 0.17 sec) G_Th.inp - OK ( 0.17 sec) G_T.inp - OK ( 0.15 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sym-5 (159 of 205) done in 11.26 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045716 OK ( 1.53 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045716 OK ( 1.57 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.708152 OK ( 2.13 sec) o2_ot_poly_on_the_fly_l1.inp -31.708152 OK ( 2.13 sec) h2o_ot_refine_3.inp -17.08884672 OK ( 0.95 sec) h2o_ot_refine_4.inp -17.11857283 OK ( 0.95 sec) o2_ot_refine_3.inp -31.60858514 OK ( 1.27 sec) o2_ot_refine_4.inp -31.58768163 OK ( 1.21 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.51 sec) h2o_ot_precond_2.inp -16.0679008 OK ( 0.43 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.53 sec) h2o_ot_precond_4.inp -15.85782186 OK ( 0.45 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-ot-refine-3 (160 of 205) done in 13.65 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 4.52 sec) HeH-cdft-state-1.inp 0.04840644457 OK ( 6.13 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 6.74 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 1.52 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-cdft-3-1 (161 of 205) done in 18.91 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 0.35 sec) LJ10_minhop_2.inp -0.028421848 OK ( 0.29 sec) LJ10_mincrawl_1.inp -0.028422238 OK ( 0.79 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SWARM/regtest-glbopt-1 (162 of 205) done in 1.43 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-tddfpt-prop h2o_f01.inp -17.14073254 OK ( 12.34 sec) h2o_f02.inp -17.14073254 OK ( 21.07 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-tddfpt-prop (163 of 205) done in 33.41 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-iao ch2o.inp - OK ( 5.25 sec) gapw.inp - OK ( 8.61 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-iao (164 of 205) done in 13.86 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 1.78 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 1.75 sec) 2gly_EB-NEB.inp 49.32408423 OK ( 1.77 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 1.53 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NEB/regtest-1 (165 of 205) done in 6.83 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.47 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.43 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.45 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.44 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.46 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.48 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.48 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.49 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.47 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.51 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.46 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-11 (166 of 205) done in 6.05 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/optimize_input/regtest-1 argon-ref.inp - OK ( 0.20 sec) driver.inp 107.2347064 OK ( 0.42 sec) driver-restart.inp 107.6965059 OK ( 0.56 sec) driver-stride.inp 107.2343389 OK ( 0.28 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/optimize_input/regtest-1 (167 of 205) done in 1.45 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 0.35 sec) ch2o_t02.inp 0.7122767748 OK ( 0.34 sec) ch2o_t03.inp 0.7555342178 OK ( 0.71 sec) ch2o_t04.inp 0.7187561347 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-debug (168 of 205) done in 2.07 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 1.42 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 1.42 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/NEB/regtest-3 (169 of 205) done in 2.84 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.79 sec) H-0.inp -0.3192583848 OK ( 0.22 sec) H2-0.inp -0.9932808812 OK ( 0.32 sec) H2.inp -0.03730516777 OK ( 0.35 sec) H2O-MNDO.inp -12.91304835 OK ( 1.06 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/SE/regtest-3-1 (170 of 205) done in 2.74 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-field efield.inp - OK ( 0.47 sec) dfield.inp - OK ( 0.34 sec) efield_md.inp 0.003747604587 OK ( 1.43 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-field (171 of 205) done in 2.24 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 45.59 sec) Si-nlmos.inp 118.5296582 OK ( 55.57 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-nlmo (172 of 205) done in 101.16 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 7.56 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FE/regtest-2 (173 of 205) done in 7.56 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 4.39 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-lrigpw (174 of 205) done in 4.39 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-optbas H2O-ref.inp -17.02896605 OK ( 6.20 sec) H2-ref.inp -1.118249892 OK ( 3.20 sec) opt-1.inp -469.16008 OK ( 7.40 sec) opt-2.inp -552.79835 OK ( 9.70 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-optbas (175 of 205) done in 26.50 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-linearscaling test-shrt.inp - OK ( 1.69 sec) w3-filter.inp -51.14051793 OK ( 3.65 sec) w3-filter-2.inp -78.3055508 OK ( 1.40 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-linearscaling (176 of 205) done in 6.73 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/TAMC/regtest dimer.inp -31.33601076 OK ( 16.20 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/TAMC/regtest (177 of 205) done in 16.20 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 2.40 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 1.32 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 1.34 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 1.36 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 1.32 sec) He_pao_initguess_equi.inp -2.888972913 OK ( 1.31 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-pao-3 (178 of 205) done in 9.05 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 7.62 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 6.02 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/FE/regtest-3 (179 of 205) done in 13.64 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-vdw tb_uff.inp -5.754630732 OK ( 0.32 sec) tb_d3.inp -5.762887726 OK ( 0.36 sec) tb_d3bj.inp -5.76508212 OK ( 0.36 sec) tb_d2.inp -5.851630529 OK ( 0.35 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/DFTB/regtest-vdw (180 of 205) done in 1.40 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS C.inp -5.338630598 OK ( 15.99 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS (181 of 205) done in 15.99 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 3.17 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 2.93 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 3.21 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 2.92 sec) h2o_pbe_t1.inp -16.96729858 OK ( 3.81 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 2.92 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 2.92 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-mom-1 (182 of 205) done in 21.87 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 9.74 sec) c8_broy.inp -43.77621009 OK ( 13.21 sec) c8_broy_gop.inp -44.22132785 OK ( 24.33 sec) c8_broy_gapw.inp -41.31719461 OK ( 18.57 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 34.40 sec) Ne_nlcc_md.inp -70.15254024 OK ( 17.73 sec) c8_broy_elpa.inp -43.77621009 OK ( 13.20 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 17.06 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-6-4 (183 of 205) done in 148.25 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.15 sec) gss-gsscs.inp -0.1789539142 OK ( 0.16 sec) gss-gss.inp -0.1414271406 OK ( 0.16 sec) gss-pntcs.inp -0.1666364174 OK ( 0.16 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.16 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.16 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.15 sec) pnt-gss.inp -0.1910652897 OK ( 0.14 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.14 sec) pnt-pnt.inp -0.2059018994 OK ( 0.14 sec) gcd.gcd.inp -0.2374898971 OK ( 0.14 sec) gcd.pcd.inp -0.2108033655 OK ( 0.14 sec) gc_.gcd.inp -0.1953044272 OK ( 0.14 sec) gc_.gq_.inp -0.2404962634 OK ( 0.14 sec) gc_.pcd.inp -0.1867886024 OK ( 0.14 sec) g_d.g_d.inp 0.00289073679 OK ( 0.13 sec) g_d.p_d.inp 0.001676117357 OK ( 0.14 sec) pcd.gcd.inp -0.2108033655 OK ( 0.14 sec) pcd.pcd.inp -0.247802765 OK ( 0.22 sec) pc_.gcd.inp -0.1867886024 OK ( 0.14 sec) pc_.gq_.inp -0.2125465276 OK ( 0.14 sec) pc_.pcd.inp -0.1903379851 OK ( 0.14 sec) pc_.pq_.inp -0.2518713293 OK ( 0.14 sec) p_d.g_d.inp 0.001676117357 OK ( 0.14 sec) p_d.p_d.inp 0.00391208105 OK ( 0.14 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-gauss (184 of 205) done in 3.65 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 14.29 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-sto (185 of 205) done in 14.29 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 1.22 sec) CH3OH_periodic.inp 2.456029 OK ( 1.21 sec) graphite.inp -1.073313 OK ( 6.11 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 1.19 sec) graphite_REPEAT.inp 0.006058 OK ( 6.07 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-properties/resp (186 of 205) done in 15.80 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 2.79 sec) test_gal21.inp -2.729695005 OK ( 5.72 sec) test_npt_ia.inp 3.35 OK ( 1.50 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-16 (187 of 205) done in 10.01 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 9.34 sec) check_ex_14.inp 0.005020140884 OK ( 0.19 sec) test_ex_14.inp 0.005020140884 OK ( 0.18 sec) si_muc_cell_opt.inp -2.722226045 OK ( 0.44 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.14 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.14 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.14 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.14 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.17 sec) Si_direct_cell_opt.inp -20.28131888 OK ( 3.63 sec) Si_direct_cell_opt_sym.inp -20.28131888 OK ( 0.82 sec) Si_geo_opt_cell_opt.inp -20.28131888 OK ( 6.11 sec) Si_nosym_hexagonal_abc.inp -18.37504322 OK ( 1.78 sec) Si_nosym_hexagonal.inp -18.37504322 OK ( 2.13 sec) Si_sym_hexagonal_gamma_120.inp -18.37504322 OK ( 1.20 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/Fist/regtest-13 (188 of 205) done in 26.56 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 25.79 sec) H2-vib_tc.inp -5.75148845 OK ( 25.77 sec) N2_raman.inp 2662.743559 OK ( 46.31 sec) H2O-2.inp -17.14619645 OK ( 2.46 sec) H2O-3.inp -17.14553123 OK ( 2.64 sec) H2O-4.inp -17.14677585 OK ( 2.65 sec) ZrO.inp -62.20561058 OK ( 1.85 sec) Ar-12.inp -21.04252 OK ( 2.80 sec) Ar-13.inp -21.12624107 OK ( 2.60 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-2-1 (189 of 205) done in 112.87 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 72.05 sec) FHchain-dogleg.inp -99.28298486 OK ( 121.79 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 19.25 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 82.15 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-trustr (190 of 205) done in 295.24 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 175.68 sec) bn1.inp 27 OK ( 3.48 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-kp-3 (191 of 205) done in 179.16 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213709 OK ( 31.68 sec) si8_lsd_broy_wc_list.inp 992.1693046 OK ( 31.79 sec) si8_lsd_broy_wc_list_rst.inp 991.9475824 OK ( 31.65 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 31.45 sec) c8_kerker.inp -44.11857063 OK ( 6.86 sec) c8_pmix.inp -43.56688834 OK ( 6.85 sec) c8_pmix_gapw.inp -41.11266625 OK ( 9.50 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-6-3 (192 of 205) done in 149.79 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 17.03 sec) almo-no-deloc.inp -137.5573048 OK ( 16.01 sec) s-almo-no-deloc.inp -376.101217 OK ( 29.37 sec) s-almo-no-deloc-odd-ne.inp -115.2556113 OK ( 30.81 sec) FH-chain.inp -98.10832 OK ( 15.12 sec) ion-pair.inp -115.0062796 OK ( 157.44 sec) LiF.inp -127.5393195 OK ( 106.69 sec) zero-electron-frag.inp -98.72860526 OK ( 25.92 sec) matrix-iterate.inp -127.3791245 OK ( 141.60 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-almo-2 (193 of 205) done in 539.99 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 29.17 sec) si8_broy_kry.inp -31.0653445 OK ( 44.90 sec) si8_broy_kry_r.inp -31.06537127 OK ( 83.94 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 15.35 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 16.91 sec) si8_broy_lsd.inp -31.14863008 OK ( 56.67 sec) md-01.inp -1.163861679 OK ( 16.81 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-7 (194 of 205) done in 263.75 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-bs cu2cl6_m1_std.inp -183.7748283 OK ( 57.80 sec) cu2cl6_m3_std.inp -169.4314833 OK ( 57.96 sec) cu2cl6_m1_clp6cud9.inp -183.9892066 OK ( 57.97 sec) cu2cl6_m3_clp6cud9.inp -183.7605197 OK ( 57.46 sec) o2.inp -31.67129697 OK ( 43.29 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-bs (195 of 205) done in 274.49 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-slab hbn3_1h2o_ff.inp 7.7458083 OK ( 80.15 sec) hbn3_1h2o_ff_pyz.inp 29.6955615 OK ( 80.09 sec) hbn3_1h2o_dipcor_ff.inp 13.9821167 OK ( 80.84 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.1475805 OK ( 83.08 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.9500356 OK ( 74.79 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-slab (196 of 205) done in 398.94 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-shell-pol input_rigid.inp -178.8364924 OK ( 71.80 sec) input_shell.inp -178.8364924 OK ( 71.36 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QMMM/QS/regtest-shell-pol (197 of 205) done in 143.15 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-LnPP2 cecl3.inp -77.31559707 OK ( 14.14 sec) prcl3.inp -78.91224829 OK ( 13.41 sec) ndcl3.inp -79.61092935 OK ( 13.20 sec) pmcl3.inp -79.80305284 OK ( 12.73 sec) smcl3.inp -80.73520444 OK ( 13.21 sec) eucl3.inp -81.46010323 OK ( 13.03 sec) gdcl3.inp -82.08536205 OK ( 12.96 sec) tbcl3.inp -82.73896727 OK ( 12.33 sec) dycl3.inp -83.38393687 OK ( 12.46 sec) hocl3.inp -84.04982299 OK ( 12.50 sec) ercl3.inp -84.72562058 OK ( 12.34 sec) tmcl3.inp -85.00748037 OK ( 12.40 sec) ybcl3.inp -85.8791809 OK ( 12.23 sec) lucl3.inp -86.48488078 OK ( 12.00 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-LnPP2 (198 of 205) done in 178.93 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gapw-ext H2S-e1.inp -11.30826769 OK ( 10.39 sec) H2S-e2.inp -11.30826685 OK ( 12.52 sec) H2S-e3.inp -11.30821434 OK ( 19.81 sec) H2S-e4.inp -11.3081816 OK ( 68.29 sec) H2O-e1.inp -17.16408671 OK ( 8.21 sec) H2O-e2.inp -17.16377544 OK ( 4.12 sec) H2O-e3.inp -17.16475812 OK ( 2.64 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gapw-ext (199 of 205) done in 125.96 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 59.50 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 59.32 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 59.68 sec) si8_noort_broy_wc_direct_ene.inp 555.1771781 OK ( 59.33 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 37.18 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 31.46 sec) si8_lsd_broy_wc.inp 2032.378847 OK ( 31.01 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-6-2 (200 of 205) done in 337.48 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-8 bug_ai_moments.inp 0.2839176 OK ( 1.52 sec) si8_broy_stm.inp -30.92831595 OK ( 22.12 sec) si8_broy_wc.inp 1902.345864 OK ( 16.39 sec) si8_broy_wc_crazy.inp 149.4750129 OK ( 16.62 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 16.61 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 29.26 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 45.20 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 29.07 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 57.01 sec) si8_broy_std_md.inp -31.06548771 OK ( 70.22 sec) si8_broy_dav_md.inp -31.07283551 OK ( 70.30 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 65.03 sec) si8_broy_ch.inp -30.95911274 OK ( 60.21 sec) mao_1.inp -34.30168602 OK ( 31.54 sec) mao_2.inp -34.30168602 OK ( 31.01 sec) mao_3.inp -34.30168602 OK ( 30.87 sec) mao_4.inp -16.76483187 OK ( 28.78 sec) mao_5.inp -17.15424637 OK ( 8.46 sec) local_energy.inp -34.30165996 OK ( 11.09 sec) local_stress.inp -31.06560243 OK ( 87.91 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-8 (201 of 205) done in 729.23 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 69.61 sec) Si_bulk8-2.inp -31.29782164 OK ( 69.44 sec) Si_bulk8-3.inp -31.29782164 OK ( 69.27 sec) Si_bulk8-4.inp -31.29782164 OK ( 67.51 sec) Si_bulk8-5.inp -31.29782164 OK ( 68.63 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-dft-filtermat (202 of 205) done in 344.46 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-stress LiH-stress-lda-rks.inp 0.01432163169 OK ( 14.61 sec) LiH-stress-lda-uks.inp -0.05413312336 OK ( 17.85 sec) LiH-stress-pbe-rks.inp 0.3105924288 OK ( 19.11 sec) LiH-stress-pbe-uks.inp 0.1150907443 OK ( 28.67 sec) SiC-stress-pbe-nlcc.inp -18.46323671 OK ( 19.52 sec) SiC-stress-tpss.inp 1.331450561 OK ( 149.89 sec) SiC-stress-br89.inp -5.122234096 OK ( 106.43 sec) LiH-stress-pbe-uks-vdW.inp -0.26652349 OK ( 28.12 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-stress (203 of 205) done in 384.19 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-5 H2O-dens-pulse-1.inp -17.16754063 OK ( 9.14 sec) H2O-dens-pulse-2.inp -17.17094396 OK ( 9.17 sec) H2O-dens-pulse-3.inp -17.17097877 OK ( 9.10 sec) H2O-dens-pulse-4.inp -17.17778822 OK ( 8.79 sec) H2O-dens-pulse-5.inp -17.16699565 OK ( 9.16 sec) H2O-uks-dens-pulse-1.inp -17.16754063 OK ( 16.05 sec) H2O-uks-dens-pulse-2.inp -17.17094397 OK ( 15.92 sec) H2O-uks-dens-pulse-3.inp -17.17097877 OK ( 15.89 sec) H2O-uks-dens-pulse-4.inp -17.17778822 OK ( 14.53 sec) H2O-uks-dens-pulse-5.inp -17.16699568 OK ( 15.90 sec) H2O-charged-dens-pulse-1.inp -16.80277137 OK ( 17.43 sec) H2O-charged-dens-pulse-2.inp -16.80344506 OK ( 17.19 sec) H2O-charged-dens-pulse-3.inp -16.80402085 OK ( 17.32 sec) H2O-charged-dens-pulse-4.inp -16.81031776 OK ( 15.73 sec) H2O-charged-dens-pulse-5.inp -16.80215385 OK ( 17.37 sec) H2O-wfn-mix-dens-pulse-1.inp -16.80397943 OK ( 64.89 sec) H2O-mom-dens-pulse-1.inp -16.77310344 OK ( 42.91 sec) H2O-periodic-dens-pulse-1.inp -17.17071489 OK ( 36.12 sec) H2O-periodic-dens-pulse-2.inp -17.16724674 OK ( 36.20 sec) si8-smearing-rtp-dens.inp -32.38438018 OK ( 186.47 sec) si8-smearing-rtp-dens-pulse-1.inp -30.86382482 OK ( 183.37 sec) H2O-dens-restart.inp -17.17842705 OK ( 2.97 sec) H2O-uks-dens-restart.inp -17.17842705 OK ( 5.11 sec) H2O-charged-dens-restart.inp -16.81087707 OK ( 5.22 sec) H2O-periodic-dens-restart.inp -17.17819966 OK ( 11.41 sec) si8-smearing-rtp-dens-restart.inp -32.37909123 OK ( 79.44 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-rtp-5 (204 of 205) done in 862.77 sec >>> /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 28.83 sec) si8_kerker.inp -31.15224295 OK ( 28.91 sec) si8_pulay.inp -31.16058546 OK ( 28.82 sec) si8_broy.inp -31.14863008 OK ( 28.79 sec) si8_pulay_md.inp -31.16216175 OK ( 105.07 sec) si8_pulay_skip.inp -31.16145405 OK ( 54.93 sec) si8_pulay_reduce.inp -31.16058546 OK ( 28.86 sec) si8_pulay_restore.inp -31.16058546 OK ( 28.80 sec) si8_pulay_inverse.inp -31.16058546 OK ( 28.71 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 28.74 sec) si8_pulay_off.inp -33.01431208 OK ( 28.15 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 27.93 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 28.51 sec) si7c_kerker_test4.inp -32.89224024 OK ( 29.94 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 30.25 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 40.47 sec) si7c_broy_gapw.inp -32.75458171 OK ( 46.85 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 57.79 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 8.08 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 57.27 sec) <<< /opt/cp2k/regtesting/minimal/sdbg/TEST-minimal-sdbg-2023-12-02_08-20-51/QS/regtest-gpw-5 (205 of 205) done in 745.68 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=187.52, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=80.66, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=62.98, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=35.36, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=17.98, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.79, yerr=0.0 ----------------------------- Slow Tests ------------------------------- Duration threshold (2x 95th %ile): 70.73 sec Found 22 slow tests (20 suppressed): QS/regtest-almo-strong/bn.inp ( 97.85 sec) QMMM/QS/regtest-1/H2O-qmmm-gauss-force-mixing-1.inp ( 78.44 sec) QS/regtest-gpw-2-3/Au13ico_mtd.inp ( 80.79 sec) QS/regtest-almo-md/almo-md-full-x-then-scf.inp ( 76.31 sec) QS/regtest-nonortho/graph_b111.inp ( 73.06 sec) QS/regtest-almo-trustr/BN-cg.inp ( 72.05 sec) QS/regtest-almo-trustr/ice-block-diag-trustr.inp ( 82.15 sec) QS/regtest-almo-2/LiF.inp ( 106.69 sec) QS/regtest-almo-2/matrix-iterate.inp ( 141.60 sec) QS/regtest-gpw-7/si8_broy_kry_r.inp ( 83.94 sec) QS/regtest-slab/hbn3_1h2o_ff.inp ( 80.15 sec) QS/regtest-slab/hbn3_1h2o_ff_pyz.inp ( 80.09 sec) QS/regtest-slab/hbn3_1h2o_dipcor_ff.inp ( 80.84 sec) QS/regtest-slab/hbn3_1h2o_dipcor_ff_pyz.inp ( 83.08 sec) QS/regtest-slab/hbn3_1h2o_ff_pyz_2dps.inp ( 74.79 sec) QMMM/QS/regtest-shell-pol/input_rigid.inp ( 71.80 sec) QMMM/QS/regtest-shell-pol/input_shell.inp ( 71.36 sec) QS/regtest-gpw-8/local_stress.inp ( 87.91 sec) QS/regtest-stress/SiC-stress-tpss.inp ( 149.89 sec) QS/regtest-stress/SiC-stress-br89.inp ( 106.43 sec) QS/regtest-rtp-5/si8-smearing-rtp-dens-restart.inp ( 79.44 sec) QS/regtest-gpw-5/si8_pulay_md.inp ( 105.07 sec) ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 2922 Total number of tests 2922 Summary: correct: 2922 / 2922; 17min Status: OK *************************** Testing ended ****************************** Removing intermediate container dd37dfaf41db ---> 9aabc945de02 Step 42/43 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in d2987a96e129 Removing intermediate container d2987a96e129 ---> b8dd4fe77c71 Step 43/43 : ENTRYPOINT [] ---> Running in 0530edbf4a42 Removing intermediate container 0530edbf4a42 ---> e7780b1fd986 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built e7780b1fd986 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-minimal:master Pushing new image... done. #################### Running Image cp2k-minimal #################### EndDate: 2023-12-02 08:39:08+00:00