StartDate: 2020-01-17 11:08:49+00:00 CpuId: 32x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions Trying to pull image cp2k-toolchain-gcc6... image not found. #################### Building Image cp2k-toolchain-gcc6 #################### Dockerfile: /tools/toolchain/Dockerfile.ubuntu_nompi Build-Args: LIBINT_LMAX=4 GCC_VERSION=6 Sending build context to Docker daemon 278.5kB Step 1/10 : FROM ubuntu:18.04 18.04: Pulling from library/ubuntu 5c939e3a4d10: Pulling fs layer c63719cdbe7a: Pulling fs layer 19a861ea6baf: Pulling fs layer 651c9d2d6c4f: Pulling fs layer 651c9d2d6c4f: Waiting 19a861ea6baf: Verifying Checksum 19a861ea6baf: Download complete c63719cdbe7a: Download complete 651c9d2d6c4f: Verifying Checksum 651c9d2d6c4f: Download complete 5c939e3a4d10: Verifying Checksum 5c939e3a4d10: Download complete 5c939e3a4d10: Pull complete c63719cdbe7a: Pull complete 19a861ea6baf: Pull complete 651c9d2d6c4f: Pull complete Digest: sha256:8d31dad0c58f552e890d68bbfb735588b6b820a46e459672d96e585871acc110 Status: Downloaded newer image for ubuntu:18.04 ---> ccc6e87d482b Step 2/10 : ARG GCC_VERSION=8 ---> Running in fd42939f597a Removing intermediate container fd42939f597a ---> e1d3a21f616a Step 3/10 : ARG LIBINT_LMAX=5 ---> Running in a77031456fad Removing intermediate container a77031456fad ---> a11cfda03dd8 Step 4/10 : USER root ---> Running in 0e27d436ea49 Removing intermediate container 0e27d436ea49 ---> fecd1d874127 Step 5/10 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends autoconf autogen automake autotools-dev ca-certificates cmake g++ git less libtool make nano pkg-config python unzip wget zlib1g-dev gcc-${GCC_VERSION} g++-${GCC_VERSION} gfortran-${GCC_VERSION} fftw3-dev libopenblas-dev liblapack-dev libgsl-dev libhdf5-dev && rm -rf /var/lib/apt/lists/* ---> Running in 98d258b00a87 debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package multiarch-support. 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Setting up m4 (1.4.18-1) ... Setting up libgdbm5:amd64 (1.14.1-6) ... Setting up libfftw3-double3:amd64 (3.3.7-1) ... Setting up libkrb5support0:amd64 (1.16-2ubuntu0.1) ... Setting up libxml2:amd64 (2.9.4+dfsg1-6.1ubuntu1.2) ... Setting up libmagic-mgc (1:5.32-2ubuntu0.3) ... Setting up libmagic1:amd64 (1:5.32-2ubuntu0.3) ... Setting up librhash0:amd64 (1.3.6-2) ... Setting up liblsan0:amd64 (8.3.0-6ubuntu1~18.04.1) ... Setting up gcc-7-base:amd64 (7.4.0-1ubuntu1~18.04.1) ... Setting up libfftw3-quad3:amd64 (3.3.7-1) ... Setting up binutils-common:amd64 (2.30-21ubuntu1~18.04.2) ... Setting up nano (2.9.3-2) ... 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 libmpx2:amd64 (8.3.0-6ubuntu1~18.04.1) ... Setting up patch (2.7.6-2ubuntu1.1) ... Setting up autotools-dev (20180224.1) ... Setting up libssl1.1:amd64 (1.1.1-1ubuntu2.1~18.04.5) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Setting up xz-utils (5.2.2-1.3) ... update-alternatives: using /usr/bin/xz to provide /usr/bin/lzma (lzma) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/lzma.1.gz because associated file /usr/share/man/man1/xz.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/unlzma.1.gz because associated file /usr/share/man/man1/unxz.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcat.1.gz because associated file /usr/share/man/man1/xzcat.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzmore.1.gz because associated file /usr/share/man/man1/xzmore.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzless.1.gz because associated file /usr/share/man/man1/xzless.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzdiff.1.gz because associated file /usr/share/man/man1/xzdiff.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzcmp.1.gz because associated file /usr/share/man/man1/xzcmp.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzgrep.1.gz because associated file /usr/share/man/man1/xzgrep.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzegrep.1.gz because associated file /usr/share/man/man1/xzegrep.1.gz (of link group lzma) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/lzfgrep.1.gz because associated file /usr/share/man/man1/xzfgrep.1.gz (of link group lzma) doesn't exist Setting up libheimbase1-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libltdl7:amd64 (2.4.6-2) ... Setting up openssl (1.1.1-1ubuntu2.1~18.04.5) ... Setting up wget (1.19.4-1ubuntu2.2) ... Setting up libopts25:amd64 (1:5.18.12-4) ... Setting up libsqlite3-0:amd64 (3.22.0-1ubuntu0.2) ... Setting up libfftw3-single3:amd64 (3.3.7-1) ... Setting up libmpc3:amd64 (1.1.0-1) ... Setting up libc-dev-bin (2.27-3ubuntu1) ... Setting up libgdbm-compat4:amd64 (1.14.1-6) ... Setting up libkeyutils1:amd64 (1.5.9-9.2ubuntu2) ... Setting up libgslcblas0:amd64 (2.4+dfsg-6) ... Setting up ca-certificates (20180409) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Updating certificates in /etc/ssl/certs... 133 added, 0 removed; done. Setting up libfftw3-long3:amd64 (3.3.7-1) ... Setting up libc6-dev:amd64 (2.27-3ubuntu1) ... Setting up hdf5-helpers (1.10.0-patch1+docs-4) ... Setting up libitm1:amd64 (8.3.0-6ubuntu1~18.04.1) ... Setting up libpython2.7-stdlib:amd64 (2.7.17-1~18.04) ... Setting up liblzo2-2:amd64 (2.08-1.2) ... Setting up libsz2:amd64 (0.3.2-2) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-0ubuntu2) ... Setting up libjpeg8:amd64 (8c-2ubuntu8) ... Setting up libisl19:amd64 (0.19-1) ... Setting up libjsoncpp1:amd64 (1.7.4-3) ... Setting up libk5crypto3:amd64 (1.16-2ubuntu0.1) ... Setting up libfftw3-bin (3.3.7-1) ... Setting up libasan3:amd64 (6.5.0-2ubuntu1~18.04) ... Setting up libwind0-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libasan4:amd64 (7.4.0-1ubuntu1~18.04.1) ... Setting up libgfortran4:amd64 (7.4.0-1ubuntu1~18.04.1) ... Setting up libgsl23:amd64 (2.4+dfsg-6) ... Setting up libbinutils:amd64 (2.30-21ubuntu1~18.04.2) ... Setting up libgsl-dev (2.4+dfsg-6) ... Setting up libarchive13:amd64 (3.2.2-3.1ubuntu0.5) ... Setting up libcilkrts5:amd64 (7.4.0-1ubuntu1~18.04.1) ... Setting up libasn1-8-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libubsan0:amd64 (7.4.0-1ubuntu1~18.04.1) ... Setting up libgfortran3:amd64 (6.5.0-2ubuntu1~18.04) ... Setting up libhcrypto4-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libaec-dev:amd64 (0.3.2-2) ... Setting up python2.7 (2.7.17-1~18.04) ... Setting up libopts25-dev:amd64 (1:5.18.12-4) ... Setting up file (1:5.32-2ubuntu0.3) ... Setting up libhx509-5-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libgcc-7-dev:amd64 (7.4.0-1ubuntu1~18.04.1) ... Setting up cpp-7 (7.4.0-1ubuntu1~18.04.1) ... Setting up libstdc++-7-dev:amd64 (7.4.0-1ubuntu1~18.04.1) ... Setting up libpython-stdlib:amd64 (2.7.15~rc1-1) ... Setting up libjpeg-turbo8-dev:amd64 (1.5.2-0ubuntu5.18.04.3) ... Setting up libjpeg8-dev:amd64 (8c-2ubuntu8) ... Setting up libjpeg-dev:amd64 (8c-2ubuntu8) ... Setting up libperl5.26:amd64 (5.26.1-6ubuntu0.3) ... Setting up guile-2.0-libs:amd64 (2.0.13+1-5ubuntu0.1) ... Setting up libfftw3-dev:amd64 (3.3.7-1) ... Setting up libkrb5-3:amd64 (1.16-2ubuntu0.1) ... Setting up cpp-6 (6.5.0-2ubuntu1~18.04) ... Setting up libkrb5-26-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up libheimntlm0-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up python (2.7.15~rc1-1) ... Setting up libopenblas-base:amd64 (0.2.20+ds-4) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas/libblas.so.3 to provide /usr/lib/x86_64-linux-gnu/libblas.so.3 (libblas.so.3-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas/liblapack.so.3 to provide /usr/lib/x86_64-linux-gnu/liblapack.so.3 (liblapack.so.3-x86_64-linux-gnu) in auto mode Setting up binutils-x86-64-linux-gnu (2.30-21ubuntu1~18.04.2) ... Setting up cpp (4:7.4.0-1ubuntu2.3) ... Setting up libgcc-6-dev:amd64 (6.5.0-2ubuntu1~18.04) ... Setting up libstdc++-6-dev:amd64 (6.5.0-2ubuntu1~18.04) ... Setting up libhdf5-100:amd64 (1.10.0-patch1+docs-4) ... Setting up liblapack3:amd64 (3.7.1-4ubuntu1) ... Setting up libgfortran-6-dev:amd64 (6.5.0-2ubuntu1~18.04) ... Setting up libgssapi-krb5-2:amd64 (1.16-2ubuntu0.1) ... Setting up perl (5.26.1-6ubuntu0.3) ... Setting up binutils (2.30-21ubuntu1~18.04.2) ... Setting up libopenblas-dev:amd64 (0.2.20+ds-4) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas/libblas.so to provide /usr/lib/x86_64-linux-gnu/libblas.so (libblas.so-x86_64-linux-gnu) in auto mode update-alternatives: using /usr/lib/x86_64-linux-gnu/openblas/liblapack.so to provide /usr/lib/x86_64-linux-gnu/liblapack.so (liblapack.so-x86_64-linux-gnu) in auto mode Setting up libgssapi3-heimdal:amd64 (7.5.0+dfsg-1) ... Setting up liblapack-dev:amd64 (3.7.1-4ubuntu1) ... Setting up libhdf5-cpp-100:amd64 (1.10.0-patch1+docs-4) ... Setting up gcc-7 (7.4.0-1ubuntu1~18.04.1) ... Setting up liberror-perl (0.17025-1) ... Setting up g++-7 (7.4.0-1ubuntu1~18.04.1) ... Setting up autogen (1:5.18.12-4) ... Setting up libdpkg-perl (1.19.0.5ubuntu2.3) ... Setting up libhdf5-dev (1.10.0-patch1+docs-4) ... update-alternatives: using /usr/lib/x86_64-linux-gnu/pkgconfig/hdf5-serial.pc to provide /usr/lib/x86_64-linux-gnu/pkgconfig/hdf5.pc (hdf5.pc) in auto mode Setting up autoconf (2.69-11) ... Setting up gcc (4:7.4.0-1ubuntu2.3) ... Setting up gcc-6 (6.5.0-2ubuntu1~18.04) ... Setting up g++-6 (6.5.0-2ubuntu1~18.04) ... Setting up dpkg-dev (1.19.0.5ubuntu2.3) ... Setting up libldap-2.4-2:amd64 (2.4.45+dfsg-1ubuntu1.4) ... Setting up automake (1:1.15.1-3ubuntu2) ... update-alternatives: using /usr/bin/automake-1.15 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-1.15.1.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-1.15.1.gz (of link group automake) doesn't exist Setting up g++ (4:7.4.0-1ubuntu2.3) ... 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 (2.4.6-2) ... Setting up gfortran-6 (6.5.0-2ubuntu1~18.04) ... Setting up libcurl3-gnutls:amd64 (7.58.0-2ubuntu3.8) ... Setting up libcurl4:amd64 (7.58.0-2ubuntu3.8) ... Setting up pkg-config (0.29.1-0ubuntu2) ... Setting up cmake (3.10.2-1ubuntu2.18.04.1) ... Setting up git (1:2.17.1-1ubuntu0.5) ... Processing triggers for libc-bin (2.27-3ubuntu1) ... Processing triggers for ca-certificates (20180409) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container 98d258b00a87 ---> 7fde577d4c94 Step 6/10 : RUN ln -sf gcc-${GCC_VERSION} /usr/bin/gcc && ln -sf g++-${GCC_VERSION} /usr/bin/g++ && ln -sf gfortran-${GCC_VERSION} /usr/bin/gfortran ---> Running in ae59c5f85771 Removing intermediate container ae59c5f85771 ---> 7df75be8d925 Step 7/10 : WORKDIR /opt/cp2k-toolchain ---> Running in da90a55e05b7 Removing intermediate container da90a55e05b7 ---> ad0ddac01260 Step 8/10 : COPY ./scripts ./scripts ---> 34df78c119a6 Step 9/10 : COPY ./install_cp2k_toolchain.sh . ---> df4b4f2dc8e3 Step 10/10 : RUN ./install_cp2k_toolchain.sh --mpi-mode=no --with-gcc=system --with-cmake=system --with-fftw=system --with-openblas=system --with-reflapack=system --with-gsl=system --with-hdf5=system --with-libxc=install --with-libxsmm=install --with-libint=install --libint-lmax=${LIBINT_LMAX} && rm -rf ./build ---> Running in 0b3d93d4565f WARNING: (./install_cp2k_toolchain.sh, line 327) No MPI installation detected on your system. Ignore this message if you are using Cray Linux Environment nvcc not found, disabling CUDA by default Not using MPI, so scalapack is disabled. Not using MPI, so ELPA is disabled. Not using MPI, so PEXSI is disabled. Not using MPI, so sirius is disabled Not using MPI, so spfft is disabled Compiling with 32 processes. ==================== 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. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.6.tar.gz: OK Checksum of OpenBLAS-0.3.6.tar.gz Ok OpenBLAS detected LIBCORE = haswell OpenBLAS detected ARCH = x86_64 ==================== Finding CMake from system paths ==================== path to cmake is /usr/bin/cmake Step cmake took 0.00 seconds. Step valgrind took 0.00 seconds. ==================== Finding LAPACK from system paths ==================== libblas is found in ld search path liblapack is found in ld search path Step reflapack took 0.00 seconds. ==================== Finding LAPACK from system paths ==================== libopenblas is found in ld search path Step openblas took 0.00 seconds. ==================== Finding FFTW from system paths ==================== libfftw3 is found in ld search path libfftw3_omp is found in ld search path Found include directory /usr/include Step fftw took 1.00 seconds. Step spfft took 0.00 seconds. ==================== Installing LIBINT ==================== libint-v2.6.0-cp2k-lmax-4.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-4.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4 Step libint took 354.00 seconds. ==================== Installing LIBXC ==================== libxc-4.3.4.tar.gz: OK Checksum of libxc-4.3.4.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-4.3.4 Step libxc took 160.00 seconds. Step libsmm took 0.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.14.tar.gz: OK Checksum of libxsmm-1.14.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.14 Step libxsmm took 60.00 seconds. Step scalapack took 0.00 seconds. WARNING: (./scripts/install_elpa.sh, line 28) MPI is disabled, skipping elpa installation Step ptscotch took 0.00 seconds. Step parmetis took 0.00 seconds. Step metis took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 0.00 seconds. Step quip took 1.00 seconds. Step plumed took 0.00 seconds. ==================== Finding gsl from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step gsl took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.12.2.tar.gz: OK Checksum of spglib-1.12.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.12.2 Step spglib took 2.00 seconds. ==================== Finding hdf5 from system paths ==================== path to pkg-config is /usr/bin/pkg-config Step hdf5 took 0.00 seconds. ==================== Installing libvdwxc ==================== 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 11.00 seconds. Step sirius took 0.00 seconds. ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.sopt Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg ========================== 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="sopt sdbg ssmp" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for valgrind versions are named "local_valgrind.*" 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 0b3d93d4565f ---> 12281d550328 Successfully built 12281d550328 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc6-arch-132:gittree-c640b8b-buildargs-48f7fe0 Pushing image cp2k-toolchain-gcc6... done. Trying to pull image cp2k-gcc6... image not found. #################### Building Image cp2k-gcc6 #################### Dockerfile: /tools/docker/Dockerfile.test_ssmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-gcc6-arch-132:gittree-c640b8b-buildargs-48f7fe0 Sending build context to Docker daemon 74.24kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 12281d550328 Step 3/9 : WORKDIR /workspace ---> Running in 2830095ba586 Removing intermediate container 2830095ba586 ---> aa2e8b18a6fd Step 4/9 : COPY ./scripts/install_basics.sh . ---> e25196bf1f96 Step 5/9 : RUN ./install_basics.sh ---> Running in 616188240c5c debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 16945 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-11_amd64.deb ... Unpacking libpopt0:amd64 (1.16-11) ... Selecting previously unselected package locales. Preparing to unpack .../locales_2.27-3ubuntu1_all.deb ... Unpacking locales (2.27-3ubuntu1) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.2-2.1ubuntu1_amd64.deb ... Unpacking rsync (3.1.2-2.1ubuntu1) ... Setting up libpopt0:amd64 (1.16-11) ... Setting up rsync (3.1.2-2.1ubuntu1) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of restart. Setting up locales (2.27-3ubuntu1) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Generating locales (this might take a while)... Generation complete. Processing triggers for libc-bin (2.27-3ubuntu1) ... Generating locales (this might take a while)... en_US.UTF-8... done Generation complete. Removing intermediate container 616188240c5c ---> 647754b1bb9a Step 6/9 : COPY ./scripts/install_regtest.sh . ---> c5792e374dad Step 7/9 : RUN ./install_regtest.sh local ssmp ---> Running in ca26a5e271d4 './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.sopt' -> '/opt/cp2k-toolchain/install/arch/local.sopt' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.sdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.sdbg' Warming cache by trying to compile... done. Trying to run regtests which lack reference values... done. Removing intermediate container ca26a5e271d4 ---> e4a22d420300 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> 57166c37e35b Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "ssmp"] ---> Running in 4b803ea1e0f2 Removing intermediate container 4b803ea1e0f2 ---> b88ad56ee25a Successfully built b88ad56ee25a Successfully tagged gcr.io/cp2k-org-project/img_cp2k-gcc6-arch-132:gittree-219e598-buildargs-713bea0 Pushing image cp2k-gcc6... done. #################### Running Image cp2k-gcc6 #################### ========== Fetching Git Commit ========== CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitSubject: SIRIUS: Add LSAN suppressions ========== Running Test ========== ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/ssmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version ssmp -cp2kdir ../../../ *************************** testing started ****************************** started on Fri Jan 17 11:32:57 UTC 2020 configuration: local-ssmp regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 1 OMP_NUM_THREADS = 2 cp2k_run_prefix = cp2k_run_postfix = cp2k_prefix = /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp cp2k_postfix = cp2k_version = ssmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick noreset = reset shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 --------------------------- GIT ------------------------------------------ CommitSHA: 7bf90922cbafbb3ac0585b47576f2ca24f0ace6b Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 679566c6a4b67d5484aafe2accd513b8bd9eacd8 Commmit SHA of submodule in exts/dbcsr/modules/tools/fprettify: 8f78aa8d3bcc2948f03bc3158ca8be7afe72f8f7 Commmit SHA of submodule in exts/dbcsr: e4db53ef9f983fcfda72edc747d598935038b77d CommitTime: 2020-01-17 11:15:25 +0100 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: SIRIUS: Add LSAN suppressions --------------------------- 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 115610 115610 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = gcc CXX = g++ AR = ar -r FC = gfortran LD = gfortran # DFLAGS = -D__LIBXSMM -D__FFTW3 -D__LIBINT -D__LIBXC -D__SPGLIB # WFLAGS = -Werror=aliasing -Werror=ampersand -Werror=c-binding-type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=unused-but-set-variable -Werror=unused-variable -Werror=unused-dummy-argument -Werror=conversion -Werror=zerotrip -Werror=uninitialized -Wno-maybe-uninitialized -Wuse-without-only # FCDEBFLAGS = -ffree-form -std=f2008 -fimplicit-none CFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(DFLAGS) FCFLAGS = -march=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/usr/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-4.3.4/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.14/include' -I/opt/cp2k-toolchain/install/spglib-1.12.2/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-4.3.4/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.14/lib' -L'/opt/cp2k-toolchain/install/spglib-1.12.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.12.2/lib' LIBS = -lsymspg -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3 -lfftw3_omp -lopenblas -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (ssmp) =========== gfortran --version GNU Fortran (Ubuntu 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 Copyright (C) 2017 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 (ssmp) =========== gcc --version gcc (Ubuntu 6.5.0-2ubuntu1~18.04) 6.5.0 20181026 Copyright (C) 2017 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 (ssmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.30 Copyright (C) 2018 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (ssmp) ========== make --version GNU Make 4.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2014 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (ssmp) ========= /usr/bin/env python --version Python 2.7.17 ----------------------- External Modules --------------------------------- DBCSR Version: 2.0.1 (2019-11-15) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=ssmp (make output is written to /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/make.out) make -j 32 ARCH=local VERSION=ssmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/ssmp/../../..//exe/local/cp2k.ssmp : linux-vdso.so.1 (0x00007fffdcbba000) libsymspg.so.1 => /opt/cp2k-toolchain/install/spglib-1.12.2/lib/libsymspg.so.1 (0x00007ffb3e632000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007ffb3e42e000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007ffb3e20f000) libfftw3.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3.so.3 (0x00007ffb3de0d000) libfftw3_omp.so.3 => /usr/lib/x86_64-linux-gnu/libfftw3_omp.so.3 (0x00007ffb3dc06000) libopenblas.so.0 => /usr/lib/x86_64-linux-gnu/libopenblas.so.0 (0x00007ffb3b960000) libstdc++.so.6 => /usr/lib/x86_64-linux-gnu/libstdc++.so.6 (0x00007ffb3b5d7000) libgfortran.so.3 => /usr/lib/x86_64-linux-gnu/libgfortran.so.3 (0x00007ffb3b2a6000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007ffb3af08000) libgomp.so.1 => /usr/lib/x86_64-linux-gnu/libgomp.so.1 (0x00007ffb3acd9000) libgcc_s.so.1 => /lib/x86_64-linux-gnu/libgcc_s.so.1 (0x00007ffb3aac1000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007ffb3a6d0000) /lib64/ld-linux-x86-64.so.2 (0x00007ffb42720000) libgfortran.so.4 => /usr/lib/x86_64-linux-gnu/libgfortran.so.4 (0x00007ffb3a2f1000) libquadmath.so.0 => /usr/lib/x86_64-linux-gnu/libquadmath.so.0 (0x00007ffb3a0b1000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc xsmm spglib Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : parallel Skipping QS/regtest-cdft-hirshfeld-2 : missing required feature : mpiranks>1 Skipping SIRIUS/regtest-1 : missing required feature : sirius Skipping QS/regtest-elpa-2 : missing required feature : elpa Skipping QMMM/QS/regtest-cdft : missing required feature : parallel Skipping QMMM/QS/regtest-cdft : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-rma : missing required feature : mpi3 Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-cdft-3 : missing required feature : parallel Skipping QS/regtest-cdft-3 : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping QS/regtest-pexsi : missing required feature : pexsi Skipping QS/regtest-rma-3D : missing required feature : mpi3 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping QS/regtest-rpa-cubic-scaling : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Skipping TMC/regtest_ana_on_the_fly : missing required feature : parallel Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Skipping TMC/regtest : missing required feature : parallel Skipping TMC/regtest : missing required feature : mpiranks>1 Skipping QS/regtest-elpa-qr : missing required feature : elpa Skipping TMC/regtest_ana_post_proc : missing required feature : parallel Skipping TMC/regtest_ana_post_proc : missing required feature : mpiranks>1 Skipping QS/regtest-elpa : missing required feature : elpa Skipping Fist/regtest-quip : missing required feature : quip Skipping Fist/regtest-plumed2 : missing required feature : plumed2 Skipping QS/regtest-ri-laplace-mp2-cubic : missing required feature : mpiranks==2||mpiranks==4||mpiranks==6||mpiranks==16||mpiranks==24 Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/test/UNIT/parallel_rng_types_unittest (1 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/UNIT/parallel_rng_types_unittest (1 of 243) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/test/UNIT/libcp2k_unittest (2 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-gapw (3 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rs-dhft (4 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sos-mp2-lr (5 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/UNIT/libcp2k_unittest (2 of 243) done in 1.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rpa-lr (6 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-lr (7 of 243) Missing file TEST_FILES_RESET in QS/regtest-xastdp ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-xastdp (8 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-negf (9 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-negf-fft (10 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa-axk (11 of 243) Missing file TEST_FILES_RESET in QS/regtest-ri-rpa-rse ? Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa-rse (12 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-hirshfeld (13 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-embed (14 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pod (15 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-1 (16 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-2 (17 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-3 (18 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615058 OK ( 1.87 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.46 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.62 sec) HeH-cdft-1.inp 1.135281644087 OK ( 0.42 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.34 sec) HeH-cdft-3.inp 1.197176183546 OK ( 0.63 sec) HeH-cdft-4.inp 1.567706385954 OK ( 0.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-hirshfeld (13 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-diag (19 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -6.235769997143329 OK ( 7.49 sec) H2O-srLDAlrMP2.inp -14.953293495365950 OK ( 8.63 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rs-dhft (4 of 243) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-1 (20 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757775049 OK ( 14.15 sec) Cubic_RPA_RSE_H2.inp -1.174786326067125 OK ( 3.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa-rse (12 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-2 (21 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102426455492 OK ( 13.27 sec) H2O-sos-mp2-lr.inp -16.861066997408081 OK ( 13.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sos-mp2-lr (5 of 243) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-3 (22 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265829 OK ( 7.24 sec) H2O-mp2-gpw-lr.inp -16.964068900743449 OK ( 5.32 sec) H2O-ri-mp2-lr.inp -16.861821881785907 OK ( 7.45 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033299 OK ( 18.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-lr (7 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-4 (23 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-negf li_chain.inp - OK ( 49.99 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-negf (9 of 243) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-5 (24 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828959621644 OK ( 9.24 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018877 OK ( 6.92 sec) H2O-rpa-axk-lr.inp -16.840956522841161 OK ( 18.68 sec) H2O-rpa-cubic-lr.inp -16.867724875644143 OK ( 10.85 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482753989 OK ( 5.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rpa-lr (6 of 243) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-strong (25 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327563711 OK ( 1.77 sec) H2O-32-xtb-ls-2.inp -46.150675466684653 OK ( 0.60 sec) H2O-32-xtb-ls-3.inp -92.315985245115911 OK ( 0.83 sec) H2O-32-xtb-ls-4.inp -92.315984055511123 OK ( 1.02 sec) H2O-32-xtb-ls-5.inp -92.315984901303821 OK ( 0.82 sec) H2O-32-xtb-ls-6.inp -92.315984055511109 OK ( 0.93 sec) H2O-32-xtb-ls-7.inp -92.315984880742988 OK ( 0.85 sec) H2O-32-xtb-ls-8.inp -92.315984904028014 OK ( 0.79 sec) H2O-xtb-tc2-1.inp -92.315984177974514 OK ( 1.20 sec) H2O-xtb-tc2-2.inp -92.315984177974826 OK ( 0.85 sec) H2O-32-xtb-trs4.inp -46.150675498716282 OK ( 0.52 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498716275 OK ( 0.57 sec) h2o_vib.inp 1465.675518 OK ( 3.95 sec) tmol.inp -41.908538858132417 OK ( 1.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-4 (23 of 243) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-5 (26 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 61.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-negf-fft (10 of 243) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Pimd/regtest-1 (27 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507411406450 OK ( 31.59 sec) RPA_AXK_H2O_svd.inp -17.230359328507198 OK ( 32.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa-axk (11 of 243) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Pimd/regtest-2 (28 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010512329 OK ( 0.97 sec) H2O-field-gopt-lsd.inp -5.76960970105321 OK ( 3.24 sec) H2O-field.inp - OK ( 9.05 sec) H2O-field-lsd.inp -5.76948986139990 OK ( 0.92 sec) HF-field.inp -5.62817044142932 OK ( 1.98 sec) HF-field-gopt.inp -5.66007154859035 OK ( 0.74 sec) HF-field-debug.inp - OK ( 11.37 sec) HF-dfilter-debug.inp - OK ( 6.22 sec) HF-dfield-gopt.inp -5.66113975858255 OK ( 2.49 sec) HF-dfield.inp -5.66099020967573 OK ( 0.87 sec) HF-dfield-debug.inp - OK ( 6.01 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.20 sec) HF-loc-field-gopt.inp -5.66976248345251 OK ( 1.31 sec) HF-loc-field-debug.inp - OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-2 (21 of 243) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-grad (29 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-3 NdF3.inp -16.30904020314353 OK ( 0.26 sec) h2o_rtp.inp -5.76549019125162 OK ( 6.80 sec) h2o_emd.inp -5.76683221361977 OK ( 3.62 sec) si8_wan.inp -14.36403406798004 OK ( 2.46 sec) si_kp.inp -14.75266668089124 OK ( 5.81 sec) tmol.inp -41.90853885813245 OK ( 1.41 sec) ch2o.inp -7.84456570305607 OK ( 0.27 sec) ch2o_print.inp -7.84456570305607 OK ( 0.41 sec) ch2o_cube.inp -7.84456570305607 OK ( 1.37 sec) ch2o_dens.inp -7.84456570305607 OK ( 2.13 sec) ch2o_loc.inp -13.55045387785750 OK ( 1.30 sec) ch2o_mos.inp -7.84456570305607 OK ( 1.13 sec) si_print.inp -14.75266668088229 OK ( 6.00 sec) si_band.inp -14.75266668088229 OK ( 4.55 sec) H2O-geo-pdos.inp -5.76984102059289 OK ( 0.34 sec) graphite-stm.inp -7.91352193418528 OK ( 6.40 sec) si_dos.inp -14.75266668088229 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-3 (22 of 243) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-2 (30 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941182E+02 OK ( 41.03 sec) h2o_pbe0_admm.inp 0.159060491447E+02 OK ( 45.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-3 (18 of 243) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-2 (31 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102482 OK ( 0.99 sec) He2H-cdft-state-1a.inp 1.594524947126 OK ( 2.40 sec) He2H-cdft-state-1b.inp 0.515235783270 OK ( 5.50 sec) He2H-cdft-state-2a.inp 1.994632273717 OK ( 5.18 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 2.07 sec) He2H-mixed-cdft-1.inp -6.84813719605516 OK ( 1.69 sec) He2H-mixed-cdft-2.inp -7.90368524075205 OK ( 1.61 sec) He2H-mixed-cdft-3.inp -5.78009324696008 OK ( 1.49 sec) He2H-mixed-cdft-4.inp -6.73674734006555 OK ( 6.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-5 (26 of 243) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-2 (32 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-strong atomic-water.inp -33.939454719891785 OK ( 13.38 sec) bn.inp -50.599959228858154 OK ( 10.35 sec) BNH2-sheet.inp -13.641848381243717 OK ( 13.10 sec) FH-chain.strong.inp -98.638850796080746 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-strong (25 of 243) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-3 (33 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636669E+00 OK ( 12.28 sec) h2o_polar.inp 0.164538039001E+02 OK ( 15.52 sec) h2o_pdip.inp 0.961018561809E+00 OK ( 8.21 sec) h2o_periodic.inp 0.139741440657E+02 OK ( 10.98 sec) h2o_gga.inp 0.163373158129E+02 OK ( 36.35 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 36.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-1 (16 of 243) done in 123.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-1 ch2o.inp -7.84456570296342 OK ( 1.20 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.29 sec) ch2o_lsd.inp -7.19650182424155 OK ( 1.97 sec) ch2o_smear.inp -7.19650182424154 OK ( 1.86 sec) tmol.inp -41.90853885813245 OK ( 1.03 sec) h2.inp -1.03458111733093 OK ( 0.39 sec) h2o-md.inp -185.14802701318175 OK ( 14.17 sec) h2o_str.inp -5.76547341028092 OK ( 5.16 sec) h2o-atprop.inp -185.16704903931227 OK ( 16.09 sec) h2o-atprop0.inp -187.45499307089051 OK ( 2.44 sec) si_geo.inp -14.55678348854955 OK ( 3.73 sec) si_kp.inp -14.75431646498811 OK ( 52.66 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-1 (20 of 243) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-p-efield (34 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-stress (35 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 2.48 sec) He2-cdft-diag-1.inp -4.526329437291809 OK ( 3.36 sec) He2-cdft-diag-2.inp -4.526329530761156 OK ( 3.17 sec) He2-mixed-cdft-diag-1.inp 444.493157682005 OK ( 1.98 sec) He2-mixed-cdft-diag-2.inp 0.120864933677 OK ( 2.17 sec) He2-mixed-cdft-diag-3.inp 444.493471275985 OK ( 2.19 sec) He2-mixed-cdft-diag-5.inp 444.493471275985 OK ( 2.12 sec) He2-mixed-cdft-diag-6.inp 34.273313989931 OK ( 2.34 sec) He2-mixed-cdft-diag-7.inp 535.869873289155 OK ( 2.03 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112112377 OK ( 3.27 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417262470 OK ( 2.92 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790172821 OK ( 2.42 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520439 OK ( 18.63 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492488 OK ( 17.49 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075415484 OK ( 24.67 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550178254 OK ( 17.03 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401443 OK ( 12.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-diag (19 of 243) done in 129.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa (36 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-xastdp Ne-LDA-extRI_XAS.inp 833.277232 OK ( 27.06 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.64 sec) H2O-B3LYP-full.inp 519.570612 OK ( 8.44 sec) H2O-B3LYP-full-restart.inp - OK ( 1.38 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 12.50 sec) Ne-pbc-shortrange.inp 890.494623 OK ( 6.40 sec) Ne-pbc-shortrange-metric.inp 890.495800 OK ( 6.64 sec) Ne-pbc-truncated.inp 890.773794 OK ( 6.71 sec) Ne-pbc-truncated-metric.inp 890.780820 OK ( 7.72 sec) SiH4-PBE0-admm-pseudo.inp 146.188189 OK ( 19.82 sec) CH3-PBE-uks.inp 265.243216 OK ( 23.36 sec) Ar-HF-2p-SOC-rcs.inp 261.348884 OK ( 4.78 sec) Ar-HF-2p-SOC-os.inp 261.347343 OK ( 5.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-xastdp (8 of 243) done in 139.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pod hellium-pbe-3A.inp -5.07324596212970 OK ( 14.48 sec) hellium-pbe-4A.inp -4.96152027219957 OK ( 30.10 sec) hellium-pbe-5A.inp -4.96149931113632 OK ( 24.26 sec) ethylene-pbe-4A.inp -26.56120428551344 OK ( 18.33 sec) furane-pbe-4A.inp -80.83277822270709 OK ( 48.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pod (15 of 243) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kg (37 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ec (38 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 15.84 sec) ch2o_t2.inp 0.241502E+00 OK ( 22.69 sec) ch2o_t3.inp 0.183087E+00 OK ( 10.78 sec) ch2o_t4.inp 0.241502E+00 OK ( 7.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-3 (33 of 243) done in 60.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918440 OK ( 9.34 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918450 OK ( 10.55 sec) CH3-BP-CAUCHY.inp -7.34857884918442 OK ( 10.75 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959472 OK ( 7.40 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 14.91 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 4.06 sec) O2-triplet-ADMMS.inp -31.32005439216107 OK ( 36.74 sec) MD-1.inp -8.05212222523897 OK ( 24.33 sec) H2-geo-ALL.inp -1.15504228285159 OK ( 18.23 sec) MD-2-ALL.inp -8.05318571814704 OK ( 19.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-gapw (3 of 243) done in 160.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-8 (40 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331256500E+02 OK ( 36.34 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 48.81 sec) h2o_hfx.inp 0.155040875037E+02 OK ( 20.97 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 55.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-debug-2 (17 of 243) done in 165.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-3 (41 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 44.02 sec) ice.inp -46.31849039679943 OK ( 13.71 sec) ice2.inp -46.30633640977950 OK ( 34.12 sec) Ru_geo.inp -7.01246011346119 OK ( 24.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/xTB/regtest-5 (24 of 243) done in 119.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-3 (42 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-4 (39 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973159456011 OK ( 16.17 sec) H2O_grad_gpw.inp -16.990049471172608 OK ( 13.88 sec) H2_H2_no_freeHFX.inp -2.307711033963862 OK ( 8.21 sec) O2_dyn.inp -31.519145469519426 OK ( 9.91 sec) O2_dyn_mme.inp 0.50585916 OK ( 16.05 sec) CH_dyn_screen.inp -5.700371305164088 OK ( 13.83 sec) MOM_MP2_geoopt.inp -13.969021689703126 OK ( 12.93 sec) H2O_MD_mme.inp -17.056807611794607 OK ( 24.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-grad (29 of 243) done in 120.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-5 (43 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665379895255 OK ( 14.11 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667238890011 OK ( 17.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-3 (42 of 243) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx (44 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-stress H2O_stress_an.inp -6.50927129E+00 OK ( 11.68 sec) H2O_stress_numdiag_mme.inp 7.69739715E-02 OK ( 16.84 sec) H2_stress_num.inp -3.92969741E+00 OK ( 19.28 sec) H2_stress_num_mme.inp -1.10026734E+00 OK ( 16.32 sec) CH3_stress_an.inp 1.66382999E+01 OK ( 16.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-stress (35 of 243) done in 84.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-2 (45 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759380189 OK ( 1.62 sec) H2O-sl.inp -16.68704759380182 OK ( 1.98 sec) H2O-lsd-c.inp -16.68704759380188 OK ( 1.82 sec) H2O-lsd-sl.inp -16.68704759380182 OK ( 2.62 sec) H2O-lsd-c_ic.inp -16.68704759380189 OK ( 1.64 sec) H2O-lsd-sl_ic.inp -16.68704759380182 OK ( 2.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-2 (45 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-7-1 (46 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kg H2_MD.inp -3.154884538931046 OK ( 16.25 sec) H2_MD-2.inp -3.154887172324882 OK ( 11.09 sec) H2_MD-3.inp -2.128219667685900 OK ( 8.58 sec) H2-libxc.inp -3.045352311648391 OK ( 0.74 sec) H2-libxc-ot.inp -3.045352311439550 OK ( 2.98 sec) H2-libxc-diag.inp -3.045352311652287 OK ( 1.64 sec) geo-phase-1.inp -2.229629925849907 OK ( 18.61 sec) geo-phase-2.inp - OK ( 0.15 sec) H2_KG-1.inp -3.085715086489011 OK ( 0.88 sec) H2_KG-2.inp -3.226998407353694 OK ( 3.58 sec) H2_H2O-xcLC.inp -18.143825547885854 OK ( 1.07 sec) H2_H2O-xcLLP.inp -18.143534964747055 OK ( 1.21 sec) H2_H2O-xcPW86.inp -18.143043340247033 OK ( 1.38 sec) H2_H2O-xcPW91.inp -18.142668216945410 OK ( 1.05 sec) H2_H2O-xcT92.inp -18.143724634599987 OK ( 1.18 sec) H2_H2O_ks.inp -18.130229622911159 OK ( 1.89 sec) H2_H2O_lsks.inp -18.130225854904943 OK ( 1.54 sec) H2-none.inp -3.359679864564145 OK ( 2.80 sec) H2_H2O-vdW.inp -18.149003390914356 OK ( 1.26 sec) H2_H2O-lri.inp 0.00011458 OK ( 6.89 sec) H2_H2O-kglri.inp -18.315743030584919 OK ( 7.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kg (37 of 243) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mom-2 (47 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385565334 OK ( 16.17 sec) H2O_H2_pbe_mp2.inp -18.317851247000654 OK ( 21.58 sec) H2O_H2_pbe_rpa_restart.inp -18.361086670576192 OK ( 9.21 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805906276 OK ( 67.77 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711924 OK ( 9.99 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558187 OK ( 9.53 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244876 OK ( 16.22 sec) H2O_H2_pbe_grid.inp -18.324624975506044 OK ( 15.86 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387301 OK ( 8.63 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378217 OK ( 8.81 sec) H_H_given_embed.inp -0.490806789474799 OK ( 3.04 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766613 OK ( 25.96 sec) H2O_H2_pbe_FAB.inp -18.382658543410169 OK ( 25.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-embed (14 of 243) done in 244.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw (48 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381007387622 OK ( 1.28 sec) H2_H2O_ec.inp -18.464108628166407 OK ( 3.82 sec) H2_H2O_ecprim.inp -18.407102543305747 OK ( 3.43 sec) 2H2O_ecmao.inp -34.083890171064489 OK ( 11.55 sec) 2H2O_ecmao2.inp -34.502458683241095 OK ( 66.61 sec) H2O_ec.inp -17.262953794246055 OK ( 2.39 sec) HF_ec_dipole.inp -24.891706036835419 OK ( 7.13 sec) HF_ec_field.inp -24.890870603139515 OK ( 6.51 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ec (38 of 243) done in 107.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rel (49 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376183 OK ( 9.79 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244193 OK ( 8.78 sec) RI_RPA_CH3.inp -7.415612316023349 OK ( 12.54 sec) RI_RPA_H2O_SYRK.inp -17.145691221376190 OK ( 10.66 sec) RI_RPA_minimax_H_atom.inp -0.510122901484682 OK ( 4.41 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 10.71 sec) RI_RPA_H2O_PBE0.inp -17.122863632433706 OK ( 12.16 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055696 OK ( 14.79 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745206 OK ( 6.13 sec) RI_RPA_H2O_svd.inp -17.145632690184996 OK ( 10.42 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315844343 OK ( 8.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-rpa (36 of 243) done in 115.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-qps (50 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860884 OK ( 2.79 sec) H2O-field-gopt-lsd.inp -16.84348812830084 OK ( 6.42 sec) H2O-field.inp -15.90320150373302 OK ( 0.70 sec) H2O-field-lsd.inp -15.92914916395207 OK ( 1.28 sec) HF-field.inp -24.70767796237117 OK ( 5.04 sec) HF-field-gopt.inp -24.70292863028879 OK ( 15.19 sec) HF-field-debug.inp - OK ( 25.84 sec) HF-dfilter-debug.inp - OK ( 15.80 sec) HF-dfield-gopt.inp -24.70417205608727 OK ( 10.55 sec) HF-dfield.inp -24.70404339826409 OK ( 5.58 sec) HF-dfield-debug.inp - OK ( 28.18 sec) HF-loc-field.inp -24.70412191165745 OK ( 5.88 sec) HF-loc-field-gopt.inp -24.72100063320892 OK ( 16.20 sec) HF-loc-field-debug.inp - OK ( 12.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-p-efield (34 of 243) done in 158.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-1 (51 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.85329 OK ( 26.35 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21230 OK ( 22.71 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.90427 OK ( 37.98 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.18878 OK ( 26.74 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87145 OK ( 30.59 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.87063 OK ( 25.72 sec) no_pbe_uks_d_tddfpt.inp 0.27363 OK ( 18.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-2 (32 of 243) done in 193.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812326306 OK ( 2.28 sec) H2O_pao_exp.inp -17.202700832965441 OK ( 10.58 sec) H2O_pao_fock.inp -17.202700809205894 OK ( 20.70 sec) H2O_pao_rotinv.inp -17.202692125293133 OK ( 48.82 sec) H2O_pao_eq_prim.inp -17.202700829851949 OK ( 0.96 sec) H2O_pao_gth.inp -17.202684748184836 OK ( 21.02 sec) H2O_pao_exp_cluster.inp -17.202700830164307 OK ( 1.10 sec) H2O_pao_exp_cluster_sp.inp -17.202701914316890 OK ( 0.88 sec) H2O_pao_exp_sp.inp -17.202700151507496 OK ( 0.72 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 20.10 sec) H2O_pao_exp_hybrid.inp -17.202700830084272 OK ( 3.90 sec) H2O_pao_fock_hybrid.inp -17.202700806798656 OK ( 6.70 sec) H2O_pao_rotinv_hybrid.inp -17.202694072062158 OK ( 17.56 sec) H2O_pao_gth_hybrid.inp -17.202681595944732 OK ( 2.29 sec) H2O_ref2.inp -17.202822380853693 OK ( 1.56 sec) H2O_pao_rotinv_restart.inp -17.202811345577341 OK ( 2.06 sec) H2O_pao_check_grad.inp - OK ( 11.49 sec) H2O_pao_mixing.inp -17.204697953022389 OK ( 14.63 sec) H2O_pao_minimal.inp -17.140031230468161 OK ( 2.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-2 (31 of 243) done in 199.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-1 (52 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-3 (53 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300646945 OK ( 3.13 sec) si8_kerker.inp -31.15224294850918 OK ( 3.60 sec) si8_pulay.inp -31.16058546016074 OK ( 3.45 sec) si8_broy.inp -31.14863007616836 OK ( 3.38 sec) si8_pulay_md.inp -31.16148751725105 OK ( 13.06 sec) si8_pulay_skip.inp -31.16145405088853 OK ( 5.89 sec) si8_pulay_reduce.inp -31.16058546016117 OK ( 3.27 sec) si8_pulay_restore.inp -31.16058546016103 OK ( 3.38 sec) si8_pulay_inverse.inp -31.16058546016112 OK ( 3.16 sec) si8_pulay_inv_dbcsr.inp -31.16058546015939 OK ( 3.60 sec) si8_pulay_off.inp -33.01431207828684 OK ( 3.26 sec) si8_pmix_nosmear_mocubes.inp -31.18760296982244 OK ( 3.33 sec) si8_pulay_mocubes.inp -31.16058546016110 OK ( 3.54 sec) si7c_kerker_test4.inp -32.89092890918081 OK ( 4.21 sec) si7c_kerker_test4_nopmix.inp -32.96309487108206 OK ( 4.20 sec) si7c_pulay_gapw.inp -32.83710556023742 OK ( 5.69 sec) si7c_broy_gapw.inp -32.76991775855267 OK ( 5.52 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474205780 OK ( 7.08 sec) si7c_broy_gapw_a04_restart.inp -32.70494373736452 OK ( 1.45 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168871447 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-5 (43 of 243) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-slab (54 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28412117 OK ( 0.70 sec) si8_broy_stm.inp -30.92831595105483 OK ( 3.46 sec) si8_broy_wc.inp 1902.3472931908 OK ( 2.51 sec) si8_broy_wc_crazy.inp 149.4750128521 OK ( 3.27 sec) si8_broy_wc_crazy_ene.inp 154.1072048902 OK ( 3.19 sec) si8_broy_dav_t300.inp -30.97124289404115 OK ( 3.79 sec) si8_broy_dav_t300_r.inp -31.06536104799987 OK ( 5.19 sec) si8_broy_dav_t5000_r.inp -31.15851464230694 OK ( 3.48 sec) si8_broy_dav_t300_lsd.inp -30.97300207092937 OK ( 6.58 sec) si8_broy_std_md.inp -31.06548770704141 OK ( 8.86 sec) si8_broy_dav_md.inp -31.07283550679411 OK ( 8.19 sec) si8_broy_davsparse_md.inp -31.06607603272785 OK ( 7.77 sec) si8_broy_ch.inp -30.95911274380949 OK ( 6.43 sec) mao_1.inp -34.30168601782063 OK ( 11.91 sec) mao_2.inp -34.30168601782044 OK ( 11.89 sec) mao_3.inp -34.30168601782061 OK ( 13.45 sec) mao_4.inp -16.76483187199728 OK ( 14.23 sec) mao_5.inp -17.15424637319676 OK ( 3.75 sec) local_energy.inp -34.30165995964965 OK ( 4.47 sec) local_stress.inp -31.06560242710613 OK ( 11.61 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-8 (40 of 243) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-pseudo (55 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 4.80 sec) hcn_ts_r.inp 0.0841824076 OK ( 5.21 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 4.56 sec) hcn_ts_fix_e.inp -0.0641024104 OK ( 10.02 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 8.91 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 9.48 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 10.27 sec) hcn_md.inp -16.50121471893109 OK ( 6.59 sec) hcn_meta_coord.inp -16.65113632018288 OK ( 6.93 sec) hcn_meta_chaincoord.inp -16.64019903523830 OK ( 7.50 sec) hcn_meta_chaincoord_kind.inp -16.64019903523838 OK ( 6.53 sec) H2O_meta_pop.inp -17.15519744685261 OK ( 5.97 sec) H2O_meta_langevin.inp -17.16840573455563 OK ( 7.04 sec) Au13ico_mtd.inp -433.32355790140394 OK ( 13.14 sec) Au12_rmsd_AB_mtd.inp -397.79481882169574 OK ( 9.74 sec) Au12_rmsd_A_mtd.inp -397.77606915975326 OK ( 9.83 sec) H2O-tpss_lsd.inp -34.34058398102034 OK ( 5.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-3 (41 of 243) done in 139.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-scc (56 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913258754 OK ( 14.03 sec) H2O_sccs_td_cd5_fg.inp -17.23638536454363 OK ( 16.96 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-1 (51 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-scc-2 (57 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-3 cc1.inp -45.38964266770499 OK ( 30.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-3 (53 of 243) done in 31.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 47.51 sec) Ar_2.inp -1055.79170847234786 OK ( 3.91 sec) Ar_3.inp -1055.30526447111015 OK ( 4.40 sec) Al_1_4.inp -8.27931596226325 OK ( 26.93 sec) H_sym.inp - OK ( 1.25 sec) cc1.inp -45.64761389790398 OK ( 27.43 sec) cc2.inp -46.03625569798452 OK ( 31.19 sec) C_bs.inp -11.26359819449280 OK ( 2.29 sec) C_band1.inp -45.08915810859662 OK ( 10.49 sec) C_band2.inp -45.08915810859660 OK ( 9.56 sec) C_band3.inp -45.08903830930028 OK ( 11.82 sec) ccn1.inp 12.8455 OK ( 8.52 sec) ccn2.inp 12.8456 OK ( 14.34 sec) ccn3.inp 3.7586 OK ( 4.35 sec) ccn4.inp 3.7586 OK ( 8.00 sec) cc2_lri.inp -55.63725190782355 OK ( 19.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-2 (30 of 243) done in 238.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-3 (58 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot (59 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 46.00 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 44.61 sec) w512_pint_nose.inp 9.5780711530210318 OK ( 2.55 sec) w512_pint_gle.inp -3.5646497002021911 OK ( 3.53 sec) w512_pint_pile.inp 3.1079980573532229 OK ( 5.65 sec) w512_pint_piglet.inp 218.99114652708727 OK ( 35.02 sec) w512_pint_qtb_fp0.inp 3.1097152626528901 OK ( 6.29 sec) w512_pint_qtb_fp1.inp 3.1102704018035565 OK ( 6.54 sec) w512_pint_qtb_fp1-1.restart 8.5170440538051579 OK ( 6.77 sec) centroid_velocity_init.inp 0.32999751991202309 OK ( 0.57 sec) he32_density.inp -2.1415575929544179E-005 OK ( 6.58 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 28.66 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 11.14 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 27.39 sec) water-in-helium-striding.inp 9.2149634888323700E-002 OK ( 26.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Pimd/regtest-2 (28 of 243) done in 281.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-1 (60 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535885577 OK ( 1.21 sec) H2O-6.inp -17.14603641576940 OK ( 0.58 sec) H2-geo-1.inp -0.58531808516964 OK ( 0.66 sec) H2-geo-2.inp -1.12365243716354 OK ( 2.48 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.82 sec) H2-geo-4.inp -1.09108573590441 OK ( 5.33 sec) H2-geo-5.inp -1.15154865141102 OK ( 16.05 sec) Cu.inp -64.51883502592329 OK ( 1.14 sec) H2O-debug-1.inp -8.12084591824420 OK ( 2.11 sec) H2O-debug-2.inp -16.00183627256369 OK ( 1.48 sec) H2O-debug-3.inp -15.74262975087414 OK ( 0.68 sec) H2O-debug-4.inp -15.74262975087414 OK ( 0.84 sec) H2O-debug-5.inp -0.535129866059E+00 OK ( 6.79 sec) H2O-debug-6.inp -0.535125994114E+00 OK ( 15.46 sec) H2O-debug-7.inp -34.01122049553658 OK ( 13.52 sec) C2H4-meta.inp -14.34735860769280 OK ( 1.57 sec) test-pdb.inp -115.77996962493094 OK ( 3.40 sec) H2O+SC.inp - OK ( 2.37 sec) spin_restraint.inp -4.63868802467566 OK ( 2.91 sec) H2O-meta_g.inp -17.16168353864566 OK ( 4.85 sec) H2O-meta_hydro.inp -77.65379785725636 OK ( 4.39 sec) H2O-7.inp -17.14737299477587 OK ( 1.66 sec) H2O_wavelet_free.inp -16.59417144697735 OK ( 1.77 sec) H2O_wavelet_free2.inp -16.58217277102577 OK ( 1.86 sec) H2O_wavelet_XZ.inp -16.58705134777258 OK ( 1.21 sec) NO2-EFG-1.inp 0.2895206349786328E+00 OK ( 1.52 sec) H2O-8.inp -16.99998002341023 OK ( 1.35 sec) H2O-9.inp -17.16151288983609 OK ( 6.49 sec) H.inp -0.40345508311902 OK ( 1.02 sec) basis_none_1.inp -17.10569678703757 OK ( 14.38 sec) basis_none_2.inp -17.11076726662870 OK ( 10.55 sec) cell-1.inp -21.0495583581 OK ( 1.01 sec) cell-2.inp -21.0496558677 OK ( 0.99 sec) He3_multi_ddapc.inp -7.33496693794041 OK ( 1.54 sec) N.inp -9.66927782045851 OK ( 0.60 sec) N_notfixedMM.inp -9.66080047890003 OK ( 0.64 sec) h2o-otdiag.inp -17.09951347001243 OK ( 2.52 sec) h2o-diag.inp -16.10105776220371 OK ( 0.39 sec) h2o-diag-sub.inp -17.10796281400149 OK ( 0.82 sec) h2o-otdiag-lsd.inp -12.43939517292100 OK ( 2.78 sec) H2O-extpot.inp -17.140002715561561 OK ( 5.95 sec) H-extpot.inp 0.367583149161544 OK ( 2.44 sec) H2O-analytic_vee.inp -17.165089831978865 OK ( 8.55 sec) H2O-read_cube.inp -17.165069594465511 OK ( 3.08 sec) 2H2O_meta_welltemp.inp -34.16302155141459 OK ( 2.79 sec) ND3_meta_welltemp.inp -11.80921591725915 OK ( 1.72 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-4 (39 of 243) done in 185.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-1 (61 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092142638413133 OK ( 13.23 sec) G0W0_H2O_PBE_ev_sc.inp -17.052375554355567 OK ( 12.77 sec) G0W0_OH_PBE_ev_sc.inp -16.414924714793116 OK ( 18.18 sec) G0W0_H2O_PBE_ev_sc_RI_HFX.inp -13.112415607655903 OK ( 13.34 sec) G0W0_H2O_PBE_periodic.inp -17.143194694009519 OK ( 13.88 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 10.21 sec) G0W0_OH_PBE_ev_sc_svd.inp -16.414906390700605 OK ( 16.81 sec) G0W0_H2O_PBE_ev_sc_RI_HFX_svd.inp -13.112371113796696 OK ( 13.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw (48 of 243) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-3 (62 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089171 OK ( 2.15 sec) H2O-hfx-2.inp -75.88215405089176 OK ( 2.25 sec) H2O-hfx-3.inp -75.90339016479484 OK ( 2.53 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 7.68 sec) CH-hfx-md-2.inp -0.382647034598E+02 OK ( 8.14 sec) H2O_pw.inp -3.7204188635 OK ( 4.81 sec) 4H2O-disk.inp -301.75610704462036 OK ( 7.00 sec) 4H2O-mix-disk-ram.inp -301.75610704462048 OK ( 6.67 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704462014 OK ( 16.75 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 20.58 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 11.94 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 11.80 sec) H2O-hfx-atprop.inp -16.95511512921175 OK ( 2.58 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 11.24 sec) H2O-hfx-ls-rtp.inp -16.83980778496521 OK ( 6.02 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496521 OK ( 5.10 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 10.44 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 15.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx (44 of 243) done in 161.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-3 (63 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rel h2o-1.inp -75.93975427733621 OK ( 6.33 sec) h2o-2.inp -75.93978939362829 OK ( 6.15 sec) h2o-3.inp -75.94409355515890 OK ( 21.22 sec) h2o-4.inp -75.95928404028059 OK ( 20.33 sec) h2o-5.inp -75.51398967191220 OK ( 19.24 sec) Hg_rel.inp -19596.66535602225849 OK ( 46.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rel (49 of 243) done in 123.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-opt (64 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 2.24 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 2.33 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 2.29 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 3.60 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 3.77 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 3.04 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 2.67 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 2.47 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.20 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.45 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.45 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.99 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.17 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.97 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 1.19 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 1.00 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 2.50 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 2.39 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 2.64 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 2.44 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 2.70 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 2.85 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 3.74 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 2.41 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 2.46 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 2.31 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 2.40 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 2.45 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 2.50 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 2.65 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 2.52 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 2.52 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 2.54 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 2.69 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 2.62 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 5.42 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 5.08 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 5.94 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 5.52 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 4.15 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 10.17 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 3.96 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 4.09 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 1.52 sec) UO2-4x4x4-core-shell-debug.inp 0.0000131976 OK ( 2.65 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 1.42 sec) UO2-4x4x4-autofit.inp -948.240950200111001 OK ( 1.68 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.19 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.39 sec) UO2-2x2x2-coord-0.inp -77.461096471996441 OK ( 0.18 sec) UO2-2x2x2-coord-1.inp -77.461096471996413 OK ( 0.18 sec) UO2-2x2x2-coord-2.inp -77.461096471996342 OK ( 0.20 sec) UO2-2x2x2-coord-3.inp -77.461096471996484 OK ( 0.20 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482420388 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-7-1 (46 of 243) done in 150.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-block (65 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24953726498480 OK ( 23.04 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94460291504248 OK ( 22.13 sec) h2o_pbe0_admm-none_mom_s2.inp -16.85700206144972 OK ( 27.73 sec) h2o_pbe0_admm-none_t1.inp -16.95601021348503 OK ( 34.11 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87732775152200 OK ( 31.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mom-2 (47 of 243) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ls-rtp (66 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.28 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629502E-002 OK ( 0.26 sec) h2o_pint_qs_nve.inp -17.137404051108664 OK ( 11.00 sec) h2o_pint_qs_nose.inp -17.129537082523935 OK ( 10.80 sec) h2o_pint_qs_nose_restart.inp -17.129536882845038 OK ( 9.62 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.24 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.23 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.24 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.16 sec) he32_only.inp -2.1415575929544179E-005 OK ( 52.64 sec) he32_only_restart.inp -1.4377236656991926E-005 OK ( 49.98 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 50.34 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 47.95 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 48.06 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Pimd/regtest-1 (27 of 243) done in 320.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest-force-mixing (67 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083291513 OK ( 10.03 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083157066 OK ( 32.26 sec) H2O-ADMMP-OPTX.inp -16.85527517093382 OK ( 3.49 sec) H2O-ADMMS.inp -16.85334183947313 OK ( 4.45 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905325 OK ( 29.67 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257257 OK ( 41.93 sec) O2-triplett-ADMMS.inp -31.21968910684340 OK ( 10.02 sec) H2O-ADMMS-OPTX.inp -16.85655784132824 OK ( 4.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-qps (50 of 243) done in 140.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-xc (68 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74956799 OK ( 21.32 sec) hbn3_1h2o_ff_pyz.inp 29.86872919 OK ( 21.34 sec) hbn3_1h2o_dipcor_ff.inp 13.98723226 OK ( 21.75 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.32531993 OK ( 21.42 sec) hbn3_1h2o_ff_pyz_2dps.inp 30.03289242 OK ( 19.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-slab (54 of 243) done in 108.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-wfn-fitting (69 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.73 sec) H+.TI.inp 0.01842623370778 OK ( 0.74 sec) He2H-.inp -0.64219584509871 OK ( 0.56 sec) H+-bloechl.inp 0.01842328533384 OK ( 0.45 sec) He2H-bloechl-md.inp -0.53855807719803 OK ( 0.91 sec) He2H-bloechl.inp -0.33998448719899 OK ( 0.49 sec) H2O-bloechl.inp -17.15579833538234 OK ( 2.86 sec) H2O-bloechl-Spl.inp -17.15578542659982 OK ( 3.07 sec) H2O-bloechl-restraint.inp -17.14839328274864 OK ( 3.44 sec) CN.inp 0.751382 OK ( 0.58 sec) rsgrid-dist-1.inp -1.71460240870923 OK ( 2.29 sec) 2H2O_bsse.inp -0.000221 OK ( 1.57 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.10 sec) 3H2O_bsse.inp -1.271091 OK ( 3.29 sec) 3H2O_bsse_multi_LIST.inp -1.271091 OK ( 3.34 sec) OH-H2O-bsse.inp -0.112213 OK ( 6.69 sec) H2O-langevin-1.inp -17.14549194477158 OK ( 1.10 sec) H2O-langevin-2.inp -17.14566019283182 OK ( 0.75 sec) H2O-ref-1.inp -17.14023455321826 OK ( 1.19 sec) H2O-ref-2.inp -17.14023455852142 OK ( 0.93 sec) H2O-ata.inp -17.14619644954590 OK ( 1.03 sec) CN-lowdin.inp 1.000000 OK ( 0.72 sec) H-ROKS.inp -0.47437344090953 OK ( 0.94 sec) N-ROKS.inp -9.72861898224370 OK ( 1.04 sec) O2-ROKS.inp -31.86289250210089 OK ( 3.66 sec) H+solv1.inp -0.10460403923647 OK ( 2.69 sec) H2O-solv.inp -14.76967241572262 OK ( 2.90 sec) H2O-solv2.inp -14.76967241572263 OK ( 2.92 sec) H2O-xc_none.inp -13.34544335665427 OK ( 1.65 sec) dynamics.inp -15.53408184178956 OK ( 0.54 sec) CH3OH.inp - OK ( 0.64 sec) rsgrid-dist-2.inp -17.15330028497962 OK ( 2.35 sec) rsgrid-dist-3.inp -16.47649111001166 OK ( 1.96 sec) dynamics-2.inp -17.19699427513456 OK ( 3.10 sec) ghost_overlap.inp -17.10554013166115 OK ( 1.95 sec) ghost_overlap_vdw.inp -17.10561530236846 OK ( 2.10 sec) NO2-mulliken.inp 1.000000 OK ( 3.22 sec) NO2-lowdin.inp 1.000000 OK ( 2.55 sec) O2-UKS-GPW-relax_multip.inp -31.86509210046758 OK ( 0.95 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069235402 OK ( 7.88 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209571113 OK ( 17.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-3 (58 of 243) done in 112.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot C2H4-init.inp -12.67942274233263 OK ( 0.46 sec) C2H4.inp -13.40449179372097 OK ( 2.16 sec) He2_ddapc_constraint.inp -5.12409717641065 OK ( 2.68 sec) He2_ddapc_constraint-2.inp -45.93912599720418 OK ( 2.75 sec) He2_ddapc_constraint-3.inp -6.83736408108609 OK ( 3.04 sec) He2_none.inp -5.14307655580282 OK ( 1.32 sec) He2_none_full_all.inp -5.14633419449012 OK ( 2.88 sec) He2_none_full_single.inp -5.14635296460529 OK ( 2.46 sec) He2_none_full_inverse.inp -5.14635321492701 OK ( 2.79 sec) He2_lumos.inp - OK ( 7.38 sec) H2O-geo-ot-evals.inp -16.79779859561404 OK ( 1.23 sec) H2O-geo-ot-mols.inp -33.56384349082025 OK ( 2.83 sec) H2O-geo-ot-pdos.inp -17.11010057083328 OK ( 4.37 sec) H2O-geo-pdos.inp -17.11090886162138 OK ( 3.62 sec) H2O-geo-pdos_comp.inp -17.11090886166302 OK ( 5.34 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083334 OK ( 7.59 sec) H2O-geo-pdos_comp_list.inp -17.11090886166301 OK ( 5.89 sec) H2O-geo-ot-lumo-all.inp -17.08951226957505 OK ( 4.10 sec) sic_ddapc_rt.inp -13.49756230182842 OK ( 1.61 sec) He2_ddapc_constraint-4.inp -5.11306984458354 OK ( 2.54 sec) H2-BECKE-MD.inp -1.22343353229853 OK ( 9.87 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115981 OK ( 5.90 sec) sic_energy.inp -16.68885651350374 OK ( 0.85 sec) C2H4-elf.inp -13.40989428665442 OK ( 2.14 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.30 sec) He_a_xz.inp -2.79892418663782 OK ( 0.41 sec) He_a_yz.inp -2.79892418663782 OK ( 0.23 sec) He_a_xy.inp -2.79892418663782 OK ( 0.37 sec) He_a_x.inp -2.79892988624903 OK ( 0.53 sec) He_a_y.inp -2.79892988624903 OK ( 0.28 sec) He_a_z.inp -2.79892988624903 OK ( 0.48 sec) H2O-geo-dos-1.inp -17.11090886164507 OK ( 5.99 sec) H2O-geo-dos-2.inp -17.11090886164506 OK ( 4.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot (59 of 243) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt (70 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-stda (71 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954554 OK ( 0.87 sec) base2.inp -4.08611630192434 OK ( 3.76 sec) base3.inp -4.08519715577319 OK ( 7.90 sec) str1.inp -4.08612900850098 OK ( 8.66 sec) str2.inp -32.67544573650540 OK ( 52.30 sec) str3.inp -4.08521550626912 OK ( 50.53 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-scc-2 (57 of 243) done in 127.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-libxc (72 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-1 c_1.inp -45.10384660417798 OK ( 8.98 sec) c_2.inp -45.68042106170794 OK ( 18.27 sec) c_3.inp -45.66762356228017 OK ( 11.89 sec) c_4.inp -45.66762356228022 OK ( 12.00 sec) c_5.inp -46.02680478900349 OK ( 6.55 sec) c_6.inp -45.65758013574599 OK ( 7.01 sec) c_gapw.inp -302.06260708401157 OK ( 15.81 sec) c_gapwxc.inp -45.66746891705029 OK ( 15.27 sec) cn_1.inp -49.27303752712819 OK ( 15.49 sec) c_dos.inp -45.65699752126763 OK ( 43.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kp-1 (52 of 243) done in 159.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-2 (73 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105673131 OK ( 37.64 sec) H2plus2_implicit_md.inp -0.480570779543833 OK ( 25.27 sec) Hplus_dbl_cstr_md.inp -0.240556884150051 OK ( 15.75 sec) H2O_dbl_cstr_otcg.inp -17.21985837788911 OK ( 17.19 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-1 (61 of 243) done in 98.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-1 Ar.inp -21.04944232945007 OK ( 1.03 sec) NO2_lsd.inp -41.80953286582598 OK ( 2.13 sec) Ar-2.inp -21.04944232945006 OK ( 0.78 sec) Ar-3.inp -21.04610871679238 OK ( 0.70 sec) H2O_tddfpt.inp - OK ( 3.48 sec) H2O-tddfpt-saop.inp -17.25120086999036 OK ( 6.78 sec) Ar-4.inp -21.02354170107187 OK ( 1.56 sec) Ar-5.inp -20.99356122928000 OK ( 0.80 sec) pyridine.inp -57.88808977114640 OK ( 2.02 sec) Ar-12.inp -20.98454527375586 OK ( 0.15 sec) Ar-6.inp -63.10192148105191 OK ( 0.44 sec) Ar-7.inp -63.10192148105187 OK ( 0.52 sec) Ar-8.inp -63.10192148105187 OK ( 0.42 sec) Ar-9.inp -63.29915444324064 OK ( 0.82 sec) Ar-10.inp -63.29916456439324 OK ( 0.69 sec) Ar-11.inp -63.29916456439325 OK ( 0.90 sec) Ar-13.inp -21.19887771998748 OK ( 1.99 sec) K2.inp -0.37652979291129 OK ( 1.41 sec) H2.inp -1.06345574964568 OK ( 0.40 sec) H2O-geoopt.inp -17.15265558923485 OK ( 1.83 sec) H2O-fixed.inp -17.15247383311388 OK ( 1.97 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.59 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.57 sec) H2-inpp.inp - OK ( 0.46 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.47 sec) core_pp_1.inp -17.06757316657722 OK ( 0.30 sec) core_pp_2.inp -16.52445511125475 OK ( 0.66 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.15 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.80 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.55 sec) H2O-none.inp -17.64549062021284 OK ( 0.34 sec) H2O-noheader.inp -17.64549062021284 OK ( 0.27 sec) h4.t1.inp -2.09271001057167 OK ( 0.38 sec) h4.t2.inp -1.16908577342979 OK ( 0.80 sec) h4.t3.inp -2.02728809228231 OK ( 0.51 sec) h4.t4.inp 2.20545334176723 OK ( 0.45 sec) h4.t5.inp -2.09271001057167 OK ( 0.51 sec) h2.t1.inp -1.13667556231480 OK ( 5.04 sec) h2.t2.inp -1.13667556231480 OK ( 5.58 sec) Li2-0-SCF-PBE.inp -3.49794779473778 OK ( 23.41 sec) Li2-1-nSCF-EV.inp -3.56444711606907 OK ( 0.92 sec) Li2-2-nSCF-EV93.inp -3.88603502173859 OK ( 0.82 sec) Li2-3-nSCF-EV93.inp 0.054495957291 OK ( 0.76 sec) Li2-4-nSCF-EV93.inp -0.128988862489 OK ( 0.87 sec) Ne_debug.inp -34.33457110273915 OK ( 3.51 sec) ghost_md.inp 0.00000000000000 OK ( 3.02 sec) hf.inp -19.51410572391901 OK ( 0.36 sec) He_PBE.inp -1.14398524502663 OK ( 1.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-1 (60 of 243) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-2 (75 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718460 OK ( 5.33 sec) wfn_mix_1.inp -16.04727317022012 OK ( 2.13 sec) wfn_mix_2.inp -17.19408422718462 OK ( 8.95 sec) wfn_mix_loc-0.inp -17.18852591875699 OK ( 6.72 sec) wfn_mix_loc-1.inp -16.86459883778896 OK ( 3.71 sec) wfn_mix_loc_mark-0.inp -17.18852591875700 OK ( 8.29 sec) wfn_mix_loc_mark-1.inp -16.75084004876550 OK ( 2.62 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 6.25 sec) H2O-delta-01.inp -16.81088193411193 OK ( 11.78 sec) H2O-delta-02.inp -17.17819891050784 OK ( 5.97 sec) H2O-delta-03.inp -16.81088185881394 OK ( 13.02 sec) H2O-delta-04.inp -17.17819854564469 OK ( 5.03 sec) H2O_rtp_dbcsr_gemm.inp -0.171661642587E+02 OK ( 7.47 sec) H2O_added_mos_emd.inp -17.16616425765394 OK ( 3.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-3 (62 of 243) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-12 (76 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-1 (74 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.03330689863475 OK ( 6.54 sec) argon06.inp -85.15930663357966 OK ( 3.32 sec) argon07.inp -84.99398235205173 OK ( 7.66 sec) argon08.inp -85.02799062154804 OK ( 7.80 sec) argon09.inp -85.03363749232176 OK ( 4.37 sec) argon10.inp -85.03362446785526 OK ( 4.71 sec) argon11.inp -84.67837136853491 OK ( 7.93 sec) argon12.inp -84.67843111943687 OK ( 10.61 sec) argon13.inp -84.82011410431701 OK ( 6.52 sec) argon14.inp -84.69943317947252 OK ( 3.70 sec) argon-beef.inp -42.46387625350550 OK ( 12.44 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.51 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 2.31 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 7.36 sec) dftd3bj_t4.inp -84.2983390350 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-3 (63 of 243) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lvlshift (77 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732555 OK ( 0.24 sec) ch2o-2.inp -5.75087368892707 OK ( 0.19 sec) ch2o-3.inp -5.75463060809440 OK ( 0.46 sec) H+.inp 0.23499952945092 OK ( 0.87 sec) ch2o-4.inp -5.75087369849491 OK ( 0.36 sec) ch2o-5.inp -5.75463063389104 OK ( 0.94 sec) ch2o.inp -5.75087391751537 OK ( 0.17 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.16 sec) co.inp -5.04980895105760 OK ( 0.07 sec) h2o-1.inp -130.55701160134777 OK ( 3.56 sec) h2o-2.inp -130.54671457542989 OK ( 2.72 sec) h2o-3.inp -130.53135445145841 OK ( 2.87 sec) h2o-4.inp -130.55701202522681 OK ( 3.45 sec) h2o.inp -130.41378131485675 OK ( 1.56 sec) h2o_hb_corr.inp -12.22019537999129 OK ( 1.90 sec) ch2o-ot1.inp -5.75817760657273 OK ( 0.23 sec) ch2o-ot2.inp -5.60300975790435 OK ( 0.20 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.20 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.20 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.16 sec) h2o-5.inp -130.55701160134777 OK ( 3.88 sec) test-lsd.inp -5.75878702495212 OK ( 0.89 sec) fa_atprop.inp -5.75463073188987 OK ( 0.38 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129313 OK ( 11.28 sec) h2o_md.inp -130.43511524968483 OK ( 7.40 sec) h2o_emd.inp -4.06522754234820 OK ( 2.99 sec) h2o_rtp.inp -4.06552855730937 OK ( 0.95 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.61 sec) h2o_hb_corr_1.inp -12.22019537999129 OK ( 2.29 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 1.79 sec) h2o_disp1.inp -130.41378131485675 OK ( 2.54 sec) h2o_disp2.inp -130.75835613183949 OK ( 1.81 sec) h2o_disp3.inp -130.76542984866686 OK ( 9.79 sec) h2o-6.inp -131.25337252595827 OK ( 10.90 sec) h2o-7.inp -131.26536755467666 OK ( 11.91 sec) h2o-atprop1.inp -130.77763634728402 OK ( 13.95 sec) h2o-atprop2.inp -131.68099550861820 OK ( 13.07 sec) h2o-atprop3.inp -131.33465894123015 OK ( 8.42 sec) c_kp1.inp -13.76936383448729 OK ( 12.15 sec) c_kp2.inp -13.76786043591554 OK ( 10.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-scc (56 of 243) done in 165.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104414315 OK ( 15.10 sec) H2-block-02.inp -5.92585104414315 OK ( 15.05 sec) H2-block-03.inp -5.92585104414315 OK ( 14.98 sec) H2-block-04.inp -5.92585104414315 OK ( 15.31 sec) H2-block-05.inp -6.05772455347402 OK ( 3.61 sec) H2-block-06.inp -5.79943194406138 OK ( 32.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-block (65 of 243) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-3 (79 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543667 OK ( 0.55 sec) geo_opt_cg_2pnt.inp -35.282422123859668 OK ( 0.74 sec) geo_opt_cg_fit.inp -35.282422125840007 OK ( 1.25 sec) geo_opt_cg_gold.inp -35.282422125930843 OK ( 0.99 sec) geo_opt_lbfgs.inp -35.282422125160942 OK ( 0.32 sec) cell_opt_direct_bfgs.inp -35.644084205321519 OK ( 0.99 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340704 OK ( 1.06 sec) cell_opt_direct_cg_gold.inp -35.644084195146732 OK ( 2.82 sec) cell_opt_direct_lbfgs.inp -35.644084204185667 OK ( 0.45 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653720 OK ( 3.79 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084152012127 OK ( 1.99 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203938526 OK ( 4.95 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084201126965 OK ( 3.53 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084205046269 OK ( 1.87 sec) cs_geo_opt_bfgs.inp -34.165775691655000 OK ( 0.95 sec) cs_geo_opt_cg_2pnt.inp -34.165775860242164 OK ( 0.87 sec) cs_geo_opt_cg_fit.inp -34.165775838192275 OK ( 1.61 sec) cs_geo_opt_cg_gold.inp -34.165775835825706 OK ( 1.50 sec) cs_geo_opt_lbfgs.inp -34.165775670048333 OK ( 0.23 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233441 OK ( 0.93 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869048984 OK ( 0.86 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578861 OK ( 3.13 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212199 OK ( 0.41 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767904 OK ( 1.84 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395810108363 OK ( 1.28 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859427347 OK ( 2.76 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395863838809 OK ( 1.85 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395831379668 OK ( 1.46 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867266696 OK ( 0.54 sec) cell_sym_cubic.inp -129.122479137553398 OK ( 3.00 sec) cell_sym_hexagonal.inp -129.052065324592377 OK ( 4.02 sec) cell_sym_monoclinic.inp -129.286370371912966 OK ( 3.11 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702792800 OK ( 2.98 sec) cell_sym_none.inp -129.286370256088020 OK ( 3.15 sec) cell_sym_orthorhombic.inp -129.286369453017613 OK ( 2.96 sec) cell_sym_rhombohedral.inp -129.034371050823609 OK ( 2.65 sec) cell_sym_tetragonal_ab.inp -129.236924450502698 OK ( 2.90 sec) cell_sym_tetragonal_ac.inp -129.221951265389521 OK ( 2.46 sec) cell_sym_tetragonal_bc.inp -129.123186086825910 OK ( 2.27 sec) cell_sym_tetragonal.inp -129.236924481361399 OK ( 2.96 sec) cell_sym_triclinic.inp -129.286370361079292 OK ( 3.23 sec) cell_opt_constraint_none.inp -1210.562919202208832 OK ( 1.52 sec) cell_opt_constraint_xy.inp -1210.460826328734584 OK ( 1.71 sec) cell_opt_constraint_z.inp -1210.524637046924227 OK ( 1.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-opt (64 of 243) done in 105.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-4 (80 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 1.08 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.84 sec) NO_tddfpt-s-1.inp 0.348523E+00 OK ( 5.18 sec) NO_tddfpt-t-1.inp 0.362442E+00 OK ( 5.32 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 1.03 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 1.13 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 4.68 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.90 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 1.25 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 3.63 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 5.36 sec) H2O_tddfpt_NTO.inp 0.551598E+00 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt (70 of 243) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-plus_u (78 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-1 (81 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.07 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.02 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.04 sec) 1He_PBEsol0.inp -2.870771313275 OK ( 0.03 sec) 3He_PBE.inp -1.898978064584 OK ( 0.02 sec) 3He_PBEsol.inp -1.865368393941 OK ( 0.11 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.03 sec) 1Ne_PBE.inp -128.831202892088 OK ( 0.03 sec) 1Ne_PBEsol.inp -128.492082107564 OK ( 0.03 sec) 1Ne_PBE0.inp -128.836041444428 OK ( 0.04 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.04 sec) 1H2_PBE.inp -1.15888443194966 OK ( 17.67 sec) 3H2_PBE.inp -0.79527067237464 OK ( 28.82 sec) 1H2_PBEsol.inp -1.14060061541862 OK ( 16.45 sec) 3H2_PBEsol.inp -0.77570074529717 OK ( 26.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-xc (68 of 243) done in 97.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw-ic-model (82 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055455 OK ( 4.27 sec) H2O-ls-emd-ewindow.inp 0.05293807927656 OK ( 3.43 sec) H2O-ls-emd-ngs.inp -17.02550719537104 OK ( 1.71 sec) H2O-ls-rtp-bch.inp -17.08907706661390 OK ( 1.98 sec) H2O-ls-rtp.inp -17.08907732640687 OK ( 3.34 sec) H2O-ls-rtp-scf-restart.inp -17.08907732640687 OK ( 0.83 sec) H2O-ls-emd-scf-restart.inp -17.08906866055455 OK ( 1.15 sec) H2O-ls-emd-mcweeny.inp -17.08906866055460 OK ( 3.73 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336036 OK ( 1.56 sec) emd-KG.inp -18.11820168793887 OK ( 2.40 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 2.35 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 2.28 sec) H2O-ls-emd-mixing.inp -17.08894042535710 OK ( 7.52 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556817138 OK ( 69.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ls-rtp (66 of 243) done in 112.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-md (83 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964072629 OK ( 14.62 sec) CH3-PBE0.inp -7.36936246289279 OK ( 11.34 sec) CH3-PBE0_TC.inp -7.35880126708420 OK ( 26.33 sec) CH4-HSE06.inp -8.07752172778426 OK ( 9.55 sec) CH4-PBE0.inp -8.07859057522419 OK ( 6.78 sec) CH4-PBE0_TC.inp -8.06493647353945 OK ( 16.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-wfn-fitting (69 of 243) done in 88.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-1 (84 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541228020 OK ( 19.33 sec) C-HF-q4-semi.inp 7.4532330338 OK ( 14.43 sec) C-rsPBE-q4-semi.inp 7.3738759884 OK ( 15.62 sec) C-rsPBE-q4-num.inp 7.3738759830 OK ( 5.37 sec) C-rsPBE-q4-num-herm.inp 7.3738759268 OK ( 4.32 sec) H-B3LYP-q1.inp 2.5428633061 OK ( 19.16 sec) O-B97-q6.inp 30.4819187730 OK ( 20.23 sec) O-PBE0-q6.inp 2055.4452104835 OK ( 32.89 sec) O_KG.inp 0.9385716530E-01 OK ( 0.07 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.09 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.39 sec) C_nlcc_3.inp 21.5218938584 OK ( 7.68 sec) C_nlcc_4.inp 1463.9361658405 OK ( 42.33 sec) upf1.inp -5.352864657647 OK ( 0.82 sec) upf2.inp -5.363886120382 OK ( 1.05 sec) ecp1.inp -5.362932801635 OK ( 0.16 sec) ecp2.inp -5.362932801635 OK ( 0.07 sec) ecp3.inp -14.882766372377 OK ( 0.10 sec) C_basis1.inp -37.747721651890 OK ( 0.35 sec) C_basis2.inp -37.728835366125 OK ( 0.11 sec) C_basis3.inp -13.923782735900 OK ( 0.35 sec) C_grb.inp -5.360945665362 OK ( 0.78 sec) Li_NLCC.inp 0.5527955347 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-pseudo (55 of 243) done in 198.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-mp2 (85 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 5.60 sec) IC_wavefunction_update.inp -2.50 OK ( 16.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw-ic-model (82 of 243) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-2 (86 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.664207876421E+03 OK ( 103.81 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 21.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest-force-mixing (67 of 243) done in 128.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nonortho (87 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 5.66 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 13.83 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 4.51 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.25 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.50 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 3.48 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 6.56 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 3.45 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 5.16 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 4.66 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 1.02 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 3.63 sec) water_xTB.inp 0.185374E+00 OK ( 11.05 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 11.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-tddfpt-stda (71 of 243) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-4 (88 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886948 OK ( 27.73 sec) H2O_mixed_periodic_planar.inp -17.23057683721553 OK ( 31.16 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192664 OK ( 18.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-2 (73 of 243) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest (89 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249490 OK ( 15.79 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698964 OK ( 16.12 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272541 OK ( 16.45 sec) si8_noort_broy_wc_direct_ene.inp 555.1772189118 OK ( 15.79 sec) si8_lsd_broy_stm.inp -30.92831595105493 OK ( 6.08 sec) si8_lsd_broy_wc_ene.inp 1440.4657846434 OK ( 4.69 sec) si8_lsd_broy_wc.inp 2032.3804958082 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-2 (75 of 243) done in 84.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 1.18 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 1.28 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.26 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.37 sec) water_massive.inp -0.643671130284E+01 OK ( 0.96 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 1.25 sec) acn-3.inp - OK ( 0.94 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.20 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.17 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.92 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.44 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.74 sec) test_pair.inp -0.138093943980071 OK ( 0.06 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.01 sec) mfi.inp 0.433855168086E+00 OK ( 1.01 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 1.39 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 1.35 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 1.47 sec) H2O-constr_1_ext.inp -0.215250233164E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.19 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.41 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.50 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 1.20 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 1.58 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 1.61 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 1.64 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 1.62 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 1.75 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 1.65 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 1.35 sec) interface.inp -0.582242994901E+00 OK ( 0.10 sec) interface-2.inp - OK ( 0.10 sec) mfi_geo.inp 0.1229559807 OK ( 0.76 sec) mfi_geo2.inp 0.0119785072 OK ( 1.26 sec) mfi_geo3.inp 0.0000039863 OK ( 1.69 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.91 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.81 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.85 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.87 sec) argon_opt_cell.inp -0.1961398079 OK ( 9.92 sec) argon_opt_cell_ks.inp -0.1951726784 OK ( 7.30 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 1.35 sec) Si_tersoff.inp -4.9278652447 OK ( 2.81 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.55 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.56 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.13 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.13 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-12 (76 of 243) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-7-2 (90 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 5.24 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251469096 OK ( 4.12 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833454130 OK ( 4.08 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251473407 OK ( 8.01 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581145 OK ( 4.03 sec) H2O-hybrid-tpssh_libxc.inp -76.40464600997487 OK ( 4.65 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833454520 OK ( 6.90 sec) H2O-tpssx_libxc.inp -33.88300963207324 OK ( 2.23 sec) diamond_br89_libxc_uks.inp -11.06581614935770 OK ( 36.53 sec) diamond_br89_libxc.inp -11.06581614935769 OK ( 18.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-libxc (72 of 243) done in 99.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-periodic (92 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205271996 OK ( 0.33 sec) H2O-qmmm-gauss-1.inp -16.70851092183910 OK ( 6.64 sec) H2O-qmmm-gauss-2.inp -16.86188849951898 OK ( 0.94 sec) H2O-qmmm-gauss-3.inp -16.83342020737358 OK ( 1.17 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.83 sec) H2O-qmmm-gauss-5.inp -16.86188849951898 OK ( 0.85 sec) H2O-qmmm-gauss-6.inp -16.78375982392697 OK ( 0.86 sec) H2O-qmmm-gauss-7.inp -16.89896479547879 OK ( 0.79 sec) H2O-qmmm-gauss-8.inp -16.87501328402680 OK ( 0.73 sec) H2O-qmmm-gauss-9.inp -16.69361998788066 OK ( 0.78 sec) H2O-qmmm-gauss-10.inp -16.76034008277382 OK ( 0.57 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 1.37 sec) H2O-qmmm-gauss-12.inp -16.85836829399452 OK ( 0.79 sec) H2O-qmmm-gauss-13.inp -16.67363982385437 OK ( 1.57 sec) H2O-qmmm-none-1.inp -16.8984814277 OK ( 1.96 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 4.15 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.94 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.75 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.39 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.74 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 3.20 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134168 OK ( 16.35 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620359774 OK ( 22.13 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-1 (74 of 243) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-4 (93 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-uks-1 (91 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-1 Ac.inp -24338.791030114004 OK ( 0.16 sec) Ag.inp -5315.691187428837 OK ( 0.48 sec) Al.inp -242.815232497779 OK ( 0.27 sec) Am.inp -30427.792798441711 OK ( 0.53 sec) Ar.inp -526.694446799817 OK ( 0.50 sec) As.inp -2260.822276847644 OK ( 0.48 sec) At.inp -21838.167125322620 OK ( 0.07 sec) Au.inp -19017.203789898114 OK ( 0.22 sec) Ba.inp -8135.267022793012 OK ( 0.13 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252468 OK ( 0.82 sec) B.inp -24.642996122822 OK ( 0.36 sec) Bk.inp -29092.102935137107 OK ( 0.29 sec) Br.inp -2573.230344502085 OK ( 0.14 sec) Ca.inp -36.624348718726 OK ( 0.07 sec) Cd.inp -4755.162250522526 OK ( 0.03 sec) Ce.inp -7580.953295739574 OK ( 0.27 sec) Cf.inp -32945.088998310348 OK ( 0.17 sec) C.inp -37.800453482379 OK ( 0.29 sec) Cl.inp -12.014421996940 OK ( 0.13 sec) Cm.inp -32145.587504854975 OK ( 0.22 sec) Co.inp -1380.064008932945 OK ( 0.23 sec) Cr.inp -1048.280115347587 OK ( 0.24 sec) Cs.inp -7783.852858866952 OK ( 0.55 sec) Cu.inp -1660.947580362257 OK ( 0.49 sec) Dy.inp -12424.359254432275 OK ( 0.61 sec) Er.inp -13365.376348109601 OK ( 0.74 sec) Es.inp -28975.418149043016 OK ( 0.03 sec) Eu.inp -11038.900942216133 OK ( 0.27 sec) Fe.inp -1269.185907354047 OK ( 0.05 sec) F.inp -24.155930244393 OK ( 0.06 sec) Fm.inp -31274.345815344779 OK ( 0.43 sec) Fr.inp -24256.533496930224 OK ( 0.46 sec) Ga.inp -141.305136524844 OK ( 0.13 sec) Gd.inp -10382.687670791562 OK ( 0.18 sec) Ge.inp -2076.605271023549 OK ( 0.53 sec) He.inp -2.855160426154 OK ( 0.03 sec) Hf.inp -14315.157855084755 OK ( 0.38 sec) Hg.inp -18489.969415112231 OK ( 0.76 sec) H.inp -0.457648648451 OK ( 0.20 sec) Ho.inp -12061.463640656388 OK ( 0.36 sec) I.inp -6277.337937891365 OK ( 0.04 sec) In.inp -5742.002592064518 OK ( 0.55 sec) Ir.inp -16809.392853649362 OK ( 0.44 sec) K.inp -599.894767798058 OK ( 0.03 sec) Kr.inp -1202.238539503374 OK ( 0.11 sec) La.inp -8907.178393447812 OK ( 0.21 sec) Li.inp -7.448964316275 OK ( 0.03 sec) Lr.inp -33560.761446558703 OK ( 0.21 sec) Lu.inp -13847.754838320005 OK ( 0.27 sec) Md.inp -32034.920390459174 OK ( 0.16 sec) Mg.inp -199.838235999807 OK ( 0.04 sec) Mn.inp -1148.426745992359 OK ( 0.35 sec) Mo.inp -7.280764062212 OK ( 0.17 sec) Na.inp -162.164361900050 OK ( 0.61 sec) Nb.inp -3788.706944734594 OK ( 0.22 sec) Nd.inp -9285.360557295489 OK ( 0.55 sec) Ne.inp -128.741292431383 OK ( 0.47 sec) Ni.inp -1507.584369129008 OK ( 0.41 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846992 OK ( 0.15 sec) Np.inp -26324.227023421870 OK ( 0.19 sec) O.inp -74.916452218172 OK ( 0.16 sec) Os.inp -16293.593739778853 OK ( 0.35 sec) Pa.inp -25009.637645804334 OK ( 0.25 sec) Pb.inp -19523.620036653574 OK ( 0.46 sec) Pd.inp -4937.941493761912 OK ( 0.66 sec) P.inp -341.025422074613 OK ( 0.74 sec) Pm.inp -9651.249736044903 OK ( 0.33 sec) Po.inp -20670.502303047491 OK ( 0.39 sec) Pr.inp -8895.969300207920 OK ( 0.27 sec) Pt.inp -16995.855824396458 OK ( 0.22 sec) Pu.inp -27028.459891878876 OK ( 0.52 sec) Ra.inp -14723.104398983776 OK ( 0.20 sec) Rb.inp -2936.319637163678 OK ( 0.58 sec) Re.inp -15779.783125021488 OK ( 0.19 sec) Rh.inp -4682.991529519685 OK ( 0.09 sec) Rn.inp -21819.776384259385 OK ( 0.57 sec) Ru.inp -4438.882360361481 OK ( 0.34 sec) Sb.inp -6310.230407621429 OK ( 0.28 sec) Sc.inp -758.665287388328 OK ( 0.20 sec) Se.inp -2401.120959563851 OK ( 0.42 sec) Si.inp -289.360567005379 OK ( 0.38 sec) S.inp -398.093297681921 OK ( 0.28 sec) Sm.inp -10038.122558654824 OK ( 0.39 sec) Sn.inp -6019.814831869660 OK ( 0.28 sec) Sr.inp -3129.388218546489 OK ( 0.26 sec) Ta.inp -14795.474901677397 OK ( 0.48 sec) Tb.inp -11229.649115708393 OK ( 0.16 sec) Tc.inp -4206.714144398884 OK ( 0.14 sec) Te.inp -6614.277191170428 OK ( 0.33 sec) Th.inp -24362.665311390021 OK ( 0.43 sec) Ti.inp -849.069869775763 OK ( 0.32 sec) Tl.inp -18964.980392422698 OK ( 0.16 sec) Tm.inp -12943.673231341256 OK ( 0.54 sec) U.inp -25598.130377186157 OK ( 0.83 sec) V.inp -941.660675122608 OK ( 0.07 sec) W.inp -15283.018032218455 OK ( 0.30 sec) Xe.inp -5307.534782330838 OK ( 0.24 sec) Yb.inp -13395.794054369209 OK ( 0.16 sec) Y.inp -3333.557345854175 OK ( 0.29 sec) Zn.inp -1699.535304184783 OK ( 0.07 sec) Zr.inp -3536.662607697584 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-1 (81 of 243) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109222237 OK ( 10.53 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 11.00 sec) c2h2-gpw-off.inp -12.47387109222237 OK ( 10.99 sec) c2h2-gpw-off.inp 0.261219 OK ( 10.63 sec) c2h2-gpw-reduce.inp -12.47387109222237 OK ( 11.91 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 11.39 sec) c2h2-gpw-restore.inp -12.47387109222237 OK ( 10.65 sec) c2h2-gpw-restore.inp 0.261219 OK ( 10.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lvlshift (77 of 243) done in 91.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 5.71 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448824594 OK ( 4.88 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205540840 OK ( 4.64 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448824596 OK ( 4.91 sec) MD-1.inp -8.09070010110669 OK ( 21.03 sec) MD-2_OT.inp -8.08815690727662 OK ( 18.72 sec) MD-2_no_OT.inp -8.08817594712531 OK ( 17.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-4 (80 of 243) done in 81.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388133891 OK ( 2.14 sec) H2O-rks-otcg.inp 0.00810424613081 OK ( 2.95 sec) H2O-uks-diag.inp 0.00708260994890 OK ( 2.74 sec) H2O-uks-otcg.inp 0.00708256763101 OK ( 4.36 sec) H2O-rks-diag-mulliken.inp 0.04016461184312 OK ( 2.07 sec) H2O-rks-otcg-mulliken.inp 0.04016161499324 OK ( 3.66 sec) H2O-uks-diag-mulliken.inp 0.04340477284229 OK ( 3.38 sec) H2O-uks-otcg-mulliken.inp 0.04340807278516 OK ( 3.71 sec) H2O-rks-diag-lowdin.inp 0.03063888608549 OK ( 0.98 sec) H2O-rks-otcg-lowdin.inp 0.03063889566710 OK ( 0.29 sec) H2O-uks-diag-lowdin.inp 0.03279091877786 OK ( 1.35 sec) H2O-uks-otcg-lowdin.inp 0.03279099850739 OK ( 1.76 sec) H2O-rks-u_ramping.inp 0.04016157927766 OK ( 6.91 sec) H2O-uks-u_ramping.inp 0.04016672581504 OK ( 12.96 sec) H2O-rks-u_ramping_reset.inp 0.04016030390298 OK ( 9.04 sec) H2O-uks-u_ramping_reset.inp 0.04016518527948 OK ( 14.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-plus_u (78 of 243) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-2-2 (97 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw (94 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-1 (96 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845206653777 OK ( 13.10 sec) almo-md-full-x-then-scf.inp -136.986095053499326 OK ( 19.96 sec) almo-md-no-aspc.inp -136.473484271103160 OK ( 7.19 sec) xalmo-scf-md.inp -136.705599282831770 OK ( 14.06 sec) almo-md.inp -136.622582483465834 OK ( 7.38 sec) almo-md-wannier.inp -136.473478972490227 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-md (83 of 243) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-6 (95 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-1 (98 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012414 OK ( 19.79 sec) Ar_mixed_planar.inp -21.07446762463988 OK ( 18.35 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739782 OK ( 3.47 sec) Ar_spatial_dep_dielec.inp -33.08869360710992 OK ( 12.41 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 39.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-3 (79 of 243) done in 96.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-1 (99 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966911985 OK ( 1.57 sec) H2_pao_exp.inp -1.160920889690757 OK ( 13.09 sec) H2_pao_fock.inp -1.160920879042813 OK ( 12.23 sec) H2_pao_rotinv.inp -1.160920882471748 OK ( 4.77 sec) H2_pao_gth.inp -1.160920853942432 OK ( 8.26 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 5.80 sec) H2_pao_exp_checkgrad.inp - OK ( 2.08 sec) H2_pao_fock_checkgrad.inp - OK ( 3.60 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.39 sec) H2_pao_gth_checkgrad.inp - OK ( 6.60 sec) H2_pao_fock_checkforces.inp - OK ( 4.14 sec) H2_pao_rotinv_checkforces.inp - OK ( 4.08 sec) H2O_hybrid_ML.inp -17.187378917554188 OK ( 1.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-1 (84 of 243) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-4 (100 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nonortho graphite.inp -0.192814784418E+02 OK ( 1.63 sec) graphite2.inp -0.192700098688E+02 OK ( 1.66 sec) graphite3.inp -0.192814784417E+02 OK ( 1.46 sec) graphite-stm.inp - OK ( 12.29 sec) graphite-lumo.inp -15.517030 OK ( 3.18 sec) graph_b111.inp 2.15955388E+01 OK ( 16.61 sec) graph_b111_gapw.inp 1.70661153E+01 OK ( 25.73 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nonortho (87 of 243) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kind (101 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557669712697 OK ( 16.72 sec) RI_MP2_H2O_MME.inp -17.054236987683787 OK ( 5.38 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834589 OK ( 9.56 sec) RI_MP2_CH3.inp -7.284101370683137 OK ( 7.38 sec) opt_basis_O_ext_init.inp -0.09704622654798 OK ( 10.25 sec) opt_basis_O_auto_gen.inp -0.09700205433550 OK ( 11.20 sec) opt_basis_O_num_func.inp -0.09706557958247 OK ( 11.25 sec) RI_MP2_CH3_auto.inp -7.284024028956113 OK ( 6.74 sec) RI_MP2_H2O_svd.inp -17.049450983959133 OK ( 5.89 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-mp2 (85 of 243) done in 89.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-polar (102 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420359 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482420373 OK ( 0.23 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549266 OK ( 0.39 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310725 OK ( 0.38 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672444 OK ( 0.48 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547742023 OK ( 0.40 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333470 OK ( 0.48 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839765 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699252 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934749 OK ( 0.56 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535950 OK ( 0.43 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410332 OK ( 0.41 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843899 OK ( 0.65 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997849 OK ( 0.44 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055678 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735395 OK ( 0.51 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515106261 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522631 OK ( 0.63 sec) UO2-switch2binary_restart-1.inp -77.426302152734991 OK ( 0.53 sec) UO2-switch2binary_restart-2.inp -77.379440574248079 OK ( 0.53 sec) UO2-switch2binary_restart-3.inp -77.372160495540044 OK ( 0.54 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184095763692 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600911559372 OK ( 0.53 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969662520738 OK ( 0.89 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440297889293589 OK ( 1.04 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246617155 OK ( 1.33 sec) UO2-2x2x2-genpot_units.inp -77.461096432231315 OK ( 0.59 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232695 OK ( 0.45 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309713 OK ( 0.62 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722387 OK ( 0.57 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219682 OK ( 1.03 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455317 OK ( 0.41 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101390 OK ( 0.63 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553617999 OK ( 0.51 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020460235 OK ( 0.86 sec) UO2-2x2x2-cascade-1.inp -77.223324647988477 OK ( 3.44 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455232 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043115093 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089809 OK ( 0.33 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549266 OK ( 0.37 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266449 OK ( 0.47 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232723 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377226 OK ( 0.45 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543772 OK ( 0.44 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549266 OK ( 0.39 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915209 OK ( 0.58 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499245 OK ( 0.42 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070694 OK ( 0.43 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068150 OK ( 0.34 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070850 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827845213 OK ( 0.94 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827852773 OK ( 0.32 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855018 OK ( 0.32 sec) UO2-4x4x4-fixd.inp -619.588154772229359 OK ( 0.84 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 1.19 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.57 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 2.22 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-7-2 (90 of 243) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-5 (103 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-4 CO.inp -111.98853660284689 OK ( 1.25 sec) CO_xastpxfh.inp -92.34078808086244 OK ( 2.86 sec) CO_xastpxfh_locall.inp -92.76703520816085 OK ( 3.85 sec) CO_xastpxfh_150Ry.inp -92.84739365620342 OK ( 4.92 sec) CO_xastpxfh_pdos.inp -92.34078808086257 OK ( 3.10 sec) H2O_gpw.inp -17.10774257571014 OK ( 3.50 sec) Ne-BP.inp -128.04346037104077 OK ( 3.67 sec) H2O_gpw_full_gapw.inp -17.10774257571017 OK ( 3.98 sec) H2O_Onopaw.inp -17.10774257571023 OK ( 3.57 sec) H2O_allnopaw.inp -16.14000416617439 OK ( 14.30 sec) H2O_Hnopaw_pp.inp -14.67461511721656 OK ( 0.73 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 2.08 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 2.08 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.89 sec) H2O_Onopaw_gop.inp -17.10699808931054 OK ( 2.84 sec) Fe.inp -1169.32261586004233 OK ( 0.90 sec) H2O_constant_extpot_GAPW.inp -17.15693243216045 OK ( 4.48 sec) H2O_uniform_efield_GAPW.inp -17.15696477358609 OK ( 8.46 sec) O2_xas_beta_spin.inp -20.79715367779679 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-4 (88 of 243) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-1 (104 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 2.10 sec) CH4-PBE0_TC.inp -7.94392207396085 OK ( 6.09 sec) CH3-PBE0_TC.inp -7.34351803812911 OK ( 7.61 sec) CH3-PBE0_TC_LRC.inp -7.35848767040132 OK ( 12.62 sec) CH4-PBE0_TC_LRC.inp -7.96099821194777 OK ( 9.60 sec) farming-1.inp - OK ( 12.93 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853383 OK ( 1.99 sec) Ne-periodic-shortrange.inp -772.98184640120996 OK ( 11.99 sec) wB97X-V.inp -1.11098988553660 OK ( 4.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-4 (93 of 243) done in 73.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649992117 OK ( 4.17 sec) almo-no-deloc.inp -137.557304848837703 OK ( 4.04 sec) s-almo-no-deloc.inp -376.101195076451802 OK ( 6.97 sec) s-almo-no-deloc-odd-ne.inp -115.255611348790495 OK ( 6.99 sec) FH-chain.inp -98.108319996671923 OK ( 5.09 sec) ion-pair.inp -115.006279649267526 OK ( 40.54 sec) LiF.inp -127.539319485654843 OK ( 11.18 sec) zero-electron-frag.inp -98.728605260047175 OK ( 8.92 sec) matrix-iterate.inp -127.379124535900800 OK ( 13.70 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-2 (86 of 243) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-1 (106 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.76 sec) mol.inp -0.713831957463E+02 OK ( 22.57 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.25 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.28 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.04 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.06 sec) water_3_fdbg.inp -348.94150458005100 OK ( 1.19 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.28 sec) water_3_full.inp -12.8190719912 OK ( 0.81 sec) water_3_full_num.inp -12.8190719693 OK ( 0.78 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 3.83 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.37 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 3.80 sec) zwitt.inp -0.336338875788E+02 OK ( 3.94 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 8.31 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 8.31 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 8.37 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 10.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest (89 of 243) done in 86.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-4 (107 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488246764 OK ( 2.71 sec) ZrF2-PM6.inp -986.05934590962352 OK ( 0.66 sec) Hg_cat.inp -17.60873200000000 OK ( 0.11 sec) Hg_dicat.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat2.inp 679.86329923655944 OK ( 0.04 sec) Hg_dicat3.inp 679.86329923655944 OK ( 0.04 sec) Fe2.inp -841.18110698087821 OK ( 0.32 sec) FeC.inp -545.05816363206463 OK ( 0.17 sec) FeH_1cat.inp -427.83088810217515 OK ( 0.49 sec) FeH_7cat.inp -144.32569270051391 OK ( 0.14 sec) FeH_8cat.inp -46.77363824958218 OK ( 0.23 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.03 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968348173 OK ( 2.53 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488244581 OK ( 3.05 sec) CH3Cl2.inp -675.24590158166995 OK ( 1.88 sec) c2h5cl.inp -567.95662868872864 OK ( 12.13 sec) sio2.inp -655.26147156431978 OK ( 3.44 sec) stp1.inp -1789.84713338782581 OK ( 0.23 sec) stp2.inp -1866.80999960500253 OK ( 0.30 sec) stp3.inp -1830.57737362865737 OK ( 0.27 sec) stp4.inp -1855.59205973407438 OK ( 0.23 sec) stp6.inp -1789.84713338782490 OK ( 0.33 sec) scan_zn_1w_cp2k.inp -282.31129947389445 OK ( 2.23 sec) zn_1w_debug.inp -329.29454943710687 OK ( 11.79 sec) H2O-32.inp -10178.11028409510982 OK ( 6.04 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983714 OK ( 0.30 sec) 2h2o_disp1.inp -649.05174548613729 OK ( 0.16 sec) 2h2o_disp2.inp -649.05174548613729 OK ( 0.17 sec) 2h2o_disp3.inp -649.14047694571275 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-2-2 (97 of 243) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-4 (108 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504308848 OK ( 3.14 sec) H2O-trunc-auto.inp -75.99943504308847 OK ( 3.10 sec) H2O-coul-0.inp -76.02314790926961 OK ( 2.35 sec) H2O-trunc-auto-md.inp -0.752385976593E+02 OK ( 5.50 sec) CH3-trunc-auto.inp -39.13005530521968 OK ( 3.56 sec) CH3-trunc-1.inp -39.36116309774744 OK ( 4.48 sec) CH3-trunc-auto-md.inp -0.387264302052E+02 OK ( 10.45 sec) CH3-coul-0.inp -39.39910229689057 OK ( 4.38 sec) h2o-respa.inp -76.02310918726208 OK ( 20.46 sec) h2o-respa_restart.inp -76.02267217092377 OK ( 13.76 sec) H2O-id-auto.inp -88.00800458674931 OK ( 2.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-periodic (92 of 243) done in 78.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-3 (109 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414222 OK ( 0.74 sec) H2O-gapw-all.inp -75.88129901176887 OK ( 0.93 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.41 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.43 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.49 sec) H2O-gapwxc-gth.inp -17.16421780562204 OK ( 1.78 sec) H2S-gapw.inp -11.26886317833887 OK ( 0.72 sec) HF_gapw_all_LB.inp -98.78814781393962 OK ( 0.76 sec) OF_gapw_all_lsd_LB.inp -174.10093735008712 OK ( 2.74 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.60 sec) He2-all.inp -5.00398521082519 OK ( 0.83 sec) He2-all-md.inp -5.02915069972339 OK ( 4.93 sec) H2O-gapw-gth-pvh.inp -17.16034506414223 OK ( 0.80 sec) H2O-gapw-all_noortho.inp -75.88145710711672 OK ( 1.77 sec) H2O-gapw-all_localize_noortho.inp 7.0317611595 OK ( 0.64 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.78 sec) Be_GAPW.inp -14.78558413889367 OK ( 0.78 sec) Na_atom.inp -154.80563563673456 OK ( 3.22 sec) h2o_dist.inp -17.10541211310304 OK ( 2.27 sec) H2S-gapw-gop.inp -11.25667348915672 OK ( 1.70 sec) H2S-gapw-ot.inp -11.03318649902702 OK ( 0.68 sec) H2S-gapw-gop-ot.inp -11.25777225793829 OK ( 2.06 sec) xrd.inp - OK ( 1.69 sec) HF_gapw_TPSS.inp -100.48458714803792 OK ( 20.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw (94 of 243) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-2 (110 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-1 H2O.inp -17.13993164015303 OK ( 1.34 sec) H2O-print.inp -17.13993164015303 OK ( 3.50 sec) H2O-OT-1.inp -17.13993288492849 OK ( 1.65 sec) H2O-OT-2.inp -17.13993271168262 OK ( 1.30 sec) H2O-OT-3.inp -17.14010565282612 OK ( 5.24 sec) H2O-OT-4.inp -17.13983663781185 OK ( 1.06 sec) H2O-OT-5.inp -17.14028119979585 OK ( 0.46 sec) H2O-OT-6.inp -17.14023441029536 OK ( 2.47 sec) H2-1.inp -0.81434928939886 OK ( 1.88 sec) H2-2.inp -0.80551808334119 OK ( 1.45 sec) H2-3.inp -0.81893458480537 OK ( 1.84 sec) Ar-14.inp -20.95260103651541 OK ( 0.38 sec) Ar-15.inp -20.94915328744440 OK ( 0.69 sec) Ar-16.inp -20.95260103651541 OK ( 0.34 sec) Ar-17.inp -20.94915310647808 OK ( 0.37 sec) Ar-18.inp -20.95260103651542 OK ( 0.32 sec) Ar-19.inp -20.94915329488925 OK ( 0.39 sec) Ar-20.inp -20.95260103651542 OK ( 0.32 sec) Ar-21.inp -20.94915329581157 OK ( 0.42 sec) H2O-7.inp -16.61131961071497 OK ( 0.51 sec) H2O-8.inp -16.81098264028681 OK ( 1.75 sec) H2O-9.inp -16.81101028499616 OK ( 1.11 sec) H2O-10.inp -16.81101154767015 OK ( 1.34 sec) H2O-OT-ASPC-1.inp -17.13993294716181 OK ( 2.33 sec) H2O-OT-ASPC-2.inp -17.13994191007622 OK ( 2.10 sec) H2O-OT-ASPC-3.inp -17.13994199188305 OK ( 2.46 sec) H2O-OT-ASPC-4.inp -17.13994198373086 OK ( 2.38 sec) H2O-OT-ASPC-5.inp -17.13993068757216 OK ( 1.73 sec) H2O-OT-ASPC-6.inp -17.13941008471566 OK ( 1.22 sec) H2O-bs_input.inp -17.13993294311398 OK ( 1.35 sec) H2O-broyden-1.inp -17.16150836007282 OK ( 2.72 sec) H2O-broyden-2.inp -17.16049547957355 OK ( 2.89 sec) H2O-inverse_up.inp -17.14017488226971 OK ( 1.98 sec) H2O-magnetic.inp 0.00000000 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-1 (96 of 243) done in 65.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-2 (105 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-3 (111 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005037 OK ( 7.21 sec) H2_dist_0.9_pao.inp -1.153696829898627 OK ( 7.74 sec) H2_dist_1.2_pao.inp -1.105593015894115 OK ( 6.46 sec) H2_dist_0.9_GP.inp -1.153605590905256 OK ( 0.99 sec) H2_dist_0.9_NN.inp -1.153602373737003 OK ( 3.29 sec) H2_dist_0.9_LAZY.inp -1.153510619360100 OK ( 0.92 sec) H2_GP_pot_checkforces.inp - OK ( 5.17 sec) H2_GP_overlap_checkforces.inp - OK ( 4.70 sec) H2_GP_r12_checkforces.inp - OK ( 4.64 sec) H2_LAZY_checkforces.inp - OK ( 4.96 sec) H2_NN_r12_checkforces.inp - OK ( 6.87 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-4 (100 of 243) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681314E+03 OK ( 6.36 sec) O2-UKS-NMR-2.inp 0.681804E+03 OK ( 6.39 sec) O2-UKS-NMR-3.inp 0.681173E+03 OK ( 6.92 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 2.83 sec) O2-UKS-NMR-5.inp 0.681849E+03 OK ( 7.48 sec) O2-UKS-NMR-6.inp 0.681849E+03 OK ( 6.52 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.36 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 7.21 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 6.50 sec) O2-UKS-NMR-10.inp 0.681055E+03 OK ( 6.58 sec) O2-UKS-NMR-11.inp 0.681793E+03 OK ( 6.55 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 6.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-uks-1 (91 of 243) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/MC/regtest (113 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hole-funct (112 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kind ch2o_1.inp -22.56644338703078 OK ( 0.70 sec) ch2o_2.inp -22.56644338703077 OK ( 0.75 sec) ch2o_3.inp -59.93603129436710 OK ( 0.70 sec) ch2o_4.inp -59.93603129436738 OK ( 0.81 sec) ch2o_5.inp -22.56644338703079 OK ( 0.87 sec) ch2o_6.inp -59.93603129436811 OK ( 0.83 sec) ch2o_7.inp -22.56644338703077 OK ( 0.69 sec) ch2o_8.inp -22.56644338703078 OK ( 0.78 sec) ch2o_9.inp -22.56644338703078 OK ( 0.63 sec) H2_upf.inp -1.13501868290385 OK ( 8.76 sec) H2O_upf.inp -17.11482283395612 OK ( 13.86 sec) CH2O_upf.inp -22.74200371480726 OK ( 16.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-kind (101 of 243) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-2 (114 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.56 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.87 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.97 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.82 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.94 sec) no-gapw-1.inp 0.243661E+04 OK ( 5.00 sec) no-gapw-2.inp 0.134947E+05 OK ( 2.50 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.93 sec) no-gapw-4.inp 0.329469E+03 OK ( 4.43 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.78 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 3.15 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.71 sec) no-gapw-1-distributed.inp 0.243668E+04 OK ( 5.18 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 4.80 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.15 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.91 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.62 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 1.31 sec) no-gapw-gpw-1.inp 0.162122E+04 OK ( 1.14 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.56 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 2.89 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-6 (95 of 243) done in 69.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049549434 OK ( 13.95 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sccs-2 (110 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-filtermat (116 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-bs (115 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-polar h2o_LRraman.inp 0.00613 OK ( 0.60 sec) h2o_LRraman_loc.inp 0.00915 OK ( 11.40 sec) h2o_LRraman_noort.inp 0.02330 OK ( 3.57 sec) H2O_md_polar.inp 0.63549 OK ( 23.18 sec) xTB_LRraman.inp 0.00624 OK ( 0.40 sec) xTB_LRraman_loc.inp 0.00868 OK ( 0.26 sec) h2o_LRraman_LRI.inp 0.00426 OK ( 3.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-polar (102 of 243) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-4 (117 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725333098 OK ( 11.26 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265903 OK ( 8.95 sec) Ar_mixed_cuboidal.inp -21.07447022552328 OK ( 19.34 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 19.68 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467316 OK ( 2.04 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467315 OK ( 2.10 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550815 OK ( 5.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-1 (99 of 243) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-7 (118 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200878434 OK ( 8.05 sec) CH3_GPW.inp -7.299545357465922 OK ( 16.76 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-3 (109 of 243) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-pol (119 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-1 CO.inp -110.24233125204924 OK ( 0.47 sec) CO_xastphh.inp -100.25171072119551 OK ( 0.82 sec) CO_xastphh_r.inp -90.51322995242393 OK ( 1.66 sec) CO_xastpfh.inp -79.09997117400268 OK ( 2.46 sec) CH3SH_xastpfh_overlap.inp -430.51912534155213 OK ( 19.50 sec) CH3SH_xastpfh_list.inp -430.51907934798328 OK ( 5.74 sec) c8_pmix_gapw_all.inp -302.63376739633441 OK ( 7.59 sec) c8_pmix_gapw_all_xashh.inp -297.77088288760808 OK ( 6.74 sec) c8_broy_gapw_all.inp -303.76231051465919 OK ( 1.65 sec) c8_broy_gapw_all_xashh.inp -296.95066303779379 OK ( 15.00 sec) CO_xastpfh_gsot.inp -79.09997113686599 OK ( 3.27 sec) CO_xastpflex.inp -104.77564814885841 OK ( 8.80 sec) CO_xastpflex_c0.3l0.7.inp -96.35021386344981 OK ( 1.26 sec) CO_xastpflex_c0.3.inp -96.24333752602712 OK ( 1.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-1 (98 of 243) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-6 (120 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-1 almo-x.inp -137.653122944336531 OK ( 3.40 sec) almo-guess.inp -137.653042893416227 OK ( 7.39 sec) almo-scf.inp -137.652214083887657 OK ( 8.43 sec) almo-d.inp -85.963944793660374 OK ( 15.03 sec) almo-fullx.inp -137.653899517584307 OK ( 3.83 sec) almo-fullx-then-scf.inp -137.653043387705878 OK ( 5.97 sec) almo-then-wannier.inp -137.653091046048360 OK ( 4.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-1 (106 of 243) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-2 (121 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 3.07 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.78 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 3.34 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.89 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 2.58 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 3.21 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 3.36 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 3.12 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.17 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 3.06 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.85 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 3.04 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 3.35 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 3.18 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 11.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-1 (104 of 243) done in 61.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641230865 OK ( 8.54 sec) Si_bulk8-2.inp -31.297821641253105 OK ( 7.89 sec) Si_bulk8-3.inp -31.297821641245019 OK ( 8.37 sec) Si_bulk8-4.inp -31.297821641290486 OK ( 8.70 sec) Si_bulk8-5.inp -31.297821642201665 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-filtermat (116 of 243) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-2 (123 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931219 OK ( 4.34 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832476 OK ( 5.54 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710761742 OK ( 1.01 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850055909 OK ( 1.42 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290239775 OK ( 0.37 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729259 OK ( 2.50 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854821465 OK ( 1.07 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835061 OK ( 6.06 sec) CH_GV09_1.0.inp -4.43307760725232 OK ( 11.01 sec) H2O_GV09_1.0.inp -13.36025091212359 OK ( 12.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hole-funct (112 of 243) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sparsity (124 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833315008 OK ( 8.32 sec) cu2cl6_m3_std.inp -169.43148292084103 OK ( 8.07 sec) cu2cl6_m1_clp6cud9.inp -183.98920658853268 OK ( 7.94 sec) cu2cl6_m3_clp6cud9.inp -183.76051966160730 OK ( 8.23 sec) o2.inp -31.67129696552614 OK ( 11.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-bs (115 of 243) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-2 (125 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668911731 OK ( 6.97 sec) Al2O3.inp -202.455703790513326 OK ( 6.15 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 3.96 sec) Co_complex.inp -134.129933981208524 OK ( 1.94 sec) N3_rp_md.inp -270.165560049588407 OK ( 13.70 sec) N3_dp_md.inp -270.165693708851677 OK ( 14.44 sec) N3_rp_dp_md.inp -270.165612978410365 OK ( 13.80 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-4 (108 of 243) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-2 (126 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-2-1 (122 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.98 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818487 OK ( 5.62 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 2.37 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.74 sec) multipole_dipole.dbg_f_real.inp -0.386351982869721 OK ( 2.16 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345748 OK ( 3.25 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.89 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 6.10 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621700 OK ( 3.81 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.66 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.34 sec) multipole_ch_dip.dbg_st.inp 0.0000000140 OK ( 2.28 sec) multipole_ch_dip_qu.dbg_st.inp 0.0000000363 OK ( 1.26 sec) multipole_ch_qu.dbg_st.inp 0.0000000514 OK ( 1.10 sec) multipole_charge.dbg_st.inp 0.0000000017 OK ( 0.31 sec) multipole_dip_qu.dbg_st.inp 0.0000000326 OK ( 1.21 sec) multipole_dipole.dbg_st.inp 0.0000000107 OK ( 2.39 sec) multipole_quadrupole.dbg_st.inp 0.0000000579 OK ( 2.40 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.35 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.27 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 0.77 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.90 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.57 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.58 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.25 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.60 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 4.39 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 1.08 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-4 (107 of 243) done in 67.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.42 sec) H2O-32-dftb-ls-8.inp -65.156509052448328 OK ( 0.50 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.32 sec) H2_curvy-1.inp -27.808687287777047 OK ( 2.00 sec) H2_curvy-2.inp -27.808687287777047 OK ( 5.60 sec) H2_curvy-3.inp -27.808687287777047 OK ( 2.29 sec) H2O-chebyshev-01.inp -32.574187281046825 OK ( 1.45 sec) H2O-ewindow-01.inp -17.178459065016817 OK ( 8.02 sec) H2O-dft-ecube.inp -51.496123150108971 OK ( 5.47 sec) H2O-dipole.inp 0.48621123 OK ( 4.11 sec) H2O-restart-write.inp -51.496123150108986 OK ( 4.31 sec) H2O-restart-read.inp -51.496123419141625 OK ( 1.91 sec) H2O-restart-read-curvy.inp -51.496124074418283 OK ( 2.46 sec) H2O-curvy-prop.inp -17.163926787927881 OK ( 4.56 sec) H2O-dftb-tc2-1.inp -65.156509348969863 OK ( 0.39 sec) H2O-dftb-tc2-2.inp -65.156509348964946 OK ( 0.37 sec) ch4_DIIS-TRS4.inp -7.995026750654153 OK ( 0.65 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 1.09 sec) C_TRS4.inp -5.308706229059588 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-3 (111 of 243) done in 56.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216396080 OK ( 3.59 sec) si8_broy_kry.inp -31.06534449801156 OK ( 4.48 sec) si8_broy_kry_r.inp -31.06537126804271 OK ( 10.69 sec) H2O-meta-mindisp.inp -0.171442928644E+02 OK ( 3.63 sec) H2O-meta-mindisp2.inp -0.171500041399E+02 OK ( 4.17 sec) si8_broy_lsd.inp -31.14863007675818 OK ( 5.92 sec) md-01.inp -0.116386167908E+01 OK ( 5.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-7 (118 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-dm (129 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-1 (128 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 21.43 sec) JAC_us.inp -0.123302841454E+03 OK ( 20.59 sec) JAC_gen.inp -0.125331681881E+03 OK ( 21.27 sec) arginine.inp 0.109450724370E+00 OK ( 0.33 sec) arginine0.inp 0.115267385339E+00 OK ( 0.21 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.35 sec) water_reord.inp 0.183700943310E-02 OK ( 1.24 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.56 sec) liquid.inp -0.857747949868E+02 OK ( 2.25 sec) wat125.inp -0.201482786158E+01 OK ( 0.64 sec) wat125_Tanneal.inp 125.767 OK ( 0.62 sec) wat125_Tanneal_restart.inp 443.013 OK ( 0.65 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.93 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.12 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.38 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 1.62 sec) acn-2.inp - OK ( 0.96 sec) H2OFe-5_75-2.inp - OK ( 0.59 sec) I3.inp 0.130398739829E+02 OK ( 0.24 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.40 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-5 (103 of 243) done in 85.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-md-extrap (130 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest (127 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508753 OK ( 5.57 sec) H2O_DSD-BLYP.inp -76.311305833143180 OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-2 (126 of 243) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-3 (131 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743428 OK ( 2.57 sec) H2O-3.inp -23.374149178307952 OK ( 8.33 sec) N3-rp_colvar.inp -270.215634431173953 OK ( 11.54 sec) Periclase.inp -44.998481897024021 OK ( 3.17 sec) Periclase_2.inp -42.823082275746856 OK ( 6.68 sec) H2O-MNDO-KDSOd.inp -351.37908064005404 OK ( 2.54 sec) LM-KSDO.inp -5270.28169316246294 OK ( 6.47 sec) LM-KSDO-D.inp -5270.37710158076879 OK ( 7.95 sec) SiO2.inp -2190.75485779413702 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-2 (114 of 243) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-3 (132 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-2 N3-1.inp -29.59821176173585 OK ( 0.45 sec) N3-2.inp -29.65932125330033 OK ( 1.87 sec) N3-3.inp -29.49104040695284 OK ( 2.21 sec) N3-4.inp -29.21393266860924 OK ( 2.60 sec) N3-5.inp -29.50636857428371 OK ( 4.19 sec) N3-6.inp -29.47155900787492 OK ( 2.38 sec) N3-7.inp -29.34245996479235 OK ( 2.83 sec) N3-8.inp -27.49588880550883 OK ( 2.10 sec) N3-9.inp -29.51855157810391 OK ( 1.73 sec) N3-10.inp -29.76885496572517 OK ( 1.15 sec) H2O-sic-ad-1.inp -16.09479367270069 OK ( 0.71 sec) H2O-sic-ad-2.inp -16.19211475612121 OK ( 0.96 sec) H-1.inp -0.48747822927140 OK ( 0.44 sec) H-2.inp -0.48747588716604 OK ( 0.33 sec) H2O-1.inp -15.42239209734337 OK ( 0.36 sec) H2O.inp -17.16150637178335 OK ( 1.30 sec) H2O-dist-1.inp -34.28553811387585 OK ( 0.70 sec) H2O-dist-2.inp -34.28553811387585 OK ( 0.77 sec) H2O-dist-3.inp -34.28553811387586 OK ( 0.65 sec) H2O-dist-4.inp -34.28553811387585 OK ( 0.60 sec) H2O-dist-8.inp -33.47012389900129 OK ( 0.34 sec) H2_trip.inp -0.71619563505473 OK ( 0.77 sec) C-sic-1.inp -5.25260234791276 OK ( 2.53 sec) C-sic-2.inp -5.28420620593517 OK ( 1.34 sec) C_ot.inp -5.33746454516253 OK ( 0.44 sec) C_fermi.inp -5.34109284627945 OK ( 0.48 sec) Al_fermi.inp -8.17296838750618 OK ( 2.14 sec) H2O-plan-2.inp - OK ( 2.76 sec) H2O-plan-3.inp - OK ( 19.06 sec) H2O-broy.inp -15.92280592861541 OK ( 0.62 sec) H2O-dist-17.inp -33.47012389900128 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-2 (105 of 243) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-2 (133 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 1.11 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.86 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.61 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 7.38 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.73 sec) c2h2_list-1.inp 0.287950E+03 OK ( 4.06 sec) no_list-1.inp 0.111932E+04 OK ( 5.02 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 5.39 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 7.83 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.70 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 2.06 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.69 sec) o2-gapw-uks-restart-1.inp 0.754508E+03 OK ( 8.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-4 (117 of 243) done in 60.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-epr-1 (134 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 2.05 sec) MC_QS_restart.inp -51.34909000 OK ( 2.75 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 2.55 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.75 sec) GEMC_swap_box1.inp 0.55872200 OK ( 2.24 sec) canonical.inp 0.55333815 OK ( 0.16 sec) canonical_bias.inp 0.38566238 OK ( 0.59 sec) virial.inp -.723498E+03 OK ( 0.61 sec) hmc.inp -2.49775342 OK ( 19.50 sec) MC_QS_cluster.inp -123.50714373337354 OK ( 42.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/MC/regtest (113 of 243) done in 80.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 1.60 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 1.21 sec) JAC_distr.inp -0.123353543684E+03 OK ( 22.27 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.45 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.14 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 1.23 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.44 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.52 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.75 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.23 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.14 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.78 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.71 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.68 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 1.22 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 1.26 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 1.34 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 1.24 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 1.33 sec) cubane_15.inp 0.1143720633 OK ( 0.64 sec) cubane_0.inp 0.1143720633 OK ( 0.55 sec) cf_genpot_debug.inp - OK ( 0.29 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 2.14 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 1.33 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.72 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.10 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.11 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.15 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.53 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.55 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.46 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.56 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-6 (120 of 243) done in 63.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.11 sec) H2OandI-dangchang.inp -0.264972264737E+01 OK ( 20.69 sec) deca_cg.inp -0.710872118265616 OK ( 0.57 sec) deca_sc.inp -0.252779471272460 OK ( 0.78 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.06 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.09 sec) nacl_cg.inp -160.303854183949881 OK ( 3.44 sec) nacl_sc.inp -160.303854183861347 OK ( 5.49 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.35 sec) quartz_sc.inp 0.110910625668E+02 OK ( 15.99 sec) flibe.inp -0.117512040363E+01 OK ( 0.23 sec) fli_small1.inp 1.310083443876858 OK ( 0.05 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-pol (119 of 243) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-3 (137 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320608 OK ( 6.17 sec) CH3_B2PLYP_allelec.inp -39.834792818663495 OK ( 13.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-3 (131 of 243) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-excl-R (138 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-3 (136 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-4 (135 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587666 OK ( 1.24 sec) Ar-ref-2.inp -42.09263109461518 OK ( 1.35 sec) Ar-ref-3.inp -42.11488990470017 OK ( 10.23 sec) Ar-ref-4.inp -42.28547136845751 OK ( 14.64 sec) Ar-ref-5.inp -42.11488990470016 OK ( 4.69 sec) Ar-ref-6.inp -42.28547136845751 OK ( 4.97 sec) Ar-ref-7.inp -42.28547136845750 OK ( 5.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sparsity (124 of 243) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041145 OK ( 1.32 sec) H2-big-2.inp -27.808422055528276 OK ( 1.54 sec) H2-big-3.inp -27.808586398678852 OK ( 1.35 sec) H2-big-4.inp -27.808505168773831 OK ( 1.39 sec) H2-big-5.inp -18.233645147453608 OK ( 0.75 sec) H2-big-6.inp -18.233645147453608 OK ( 0.61 sec) H2-big-7.inp -27.808422055041145 OK ( 2.69 sec) H2-big-8.inp -27.808422055041145 OK ( 2.98 sec) H2-big-9.inp -27.808395635731475 OK ( 1.45 sec) H2-big-10.inp -27.861568964959698 OK ( 6.30 sec) H2-big-11.inp -27.861590323402215 OK ( 11.39 sec) H2-big-12.inp -27.808422055041149 OK ( 1.52 sec) H2O-32-se-ls-2.inp -91.844809918019422 OK ( 1.66 sec) H2-big-nimages.inp -27.808422055041159 OK ( 1.42 sec) H2O-32-dftb-ls-2.inp -32.574187281046839 OK ( 0.34 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537354 OK ( 1.26 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-1 (128 of 243) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-excl-G (140 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-md-extrap extrap-1.inp -34.29743948288447 OK ( 1.55 sec) extrap-2.inp -34.29743973262726 OK ( 1.93 sec) extrap-3.inp -34.29743973259222 OK ( 1.53 sec) extrap-4.inp -23.96820372058744 OK ( 2.02 sec) extrap-5.inp -34.29743973259222 OK ( 1.89 sec) extrap-6.inp -34.29743996643141 OK ( 1.74 sec) extrap-7.inp -24.76644638274716 OK ( 2.29 sec) extrap-8.inp -34.29743818524956 OK ( 1.49 sec) extrap-9.inp -34.29743969070998 OK ( 1.87 sec) extrap-10.inp -34.29743973259222 OK ( 1.58 sec) extrap-1-far.inp -34.03789137521019 OK ( 1.68 sec) extrap-2-far.inp -34.03789135561563 OK ( 1.29 sec) extrap-3-far.inp -34.03789135566728 OK ( 1.48 sec) extrap-4-far.inp -34.03789135568093 OK ( 1.38 sec) extrap-5-far.inp -34.03789135566728 OK ( 1.80 sec) extrap-6-far.inp -34.03789123925029 OK ( 1.60 sec) extrap-7-far.inp -34.03789133026787 OK ( 1.69 sec) extrap-8-far.inp -34.03789135566645 OK ( 1.40 sec) extrap-9-far.inp -34.03789156693584 OK ( 1.77 sec) extrap-10-far.inp -34.03789135566726 OK ( 1.32 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-md-extrap (130 of 243) done in 41.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273375 OK ( 0.06 sec) c2h4.inp -311.78373390456744 OK ( 0.14 sec) ch2o.inp -475.58698781898636 OK ( 0.11 sec) ch4.inp -180.05471494670982 OK ( 0.07 sec) ch4-restart.inp -180.05471494670991 OK ( 0.04 sec) h2o.inp -348.56201315272011 OK ( 0.21 sec) h2o_lsd.inp -348.56201315083575 OK ( 0.28 sec) h2op.inp -325.35457974557704 OK ( 0.12 sec) hcn.inp -346.49686119222838 OK ( 0.06 sec) hf.inp -499.98506659307861 OK ( 0.39 sec) nh4.inp -256.98965446201584 OK ( 0.18 sec) st.inp -2068.33296097919765 OK ( 0.84 sec) ch4-ot.inp -180.05385433112997 OK ( 0.32 sec) h2o_lsd-ot.inp -348.56201309940360 OK ( 5.96 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509795 OK ( 0.52 sec) NO2-ROKS.inp -746.41195758854087 OK ( 0.43 sec) hf_z.inp -499.28113628477752 OK ( 0.26 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.33 sec) H2O-PDDG.inp -327.87747718063753 OK ( 0.07 sec) b2h6_pm6.inp -191.26932146375464 OK ( 0.35 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.33 sec) hcn_pm6.inp -314.52868313880816 OK ( 0.25 sec) md.inp -233.396761017508425 OK ( 3.75 sec) O2-ROKS-PM6.inp -580.14588779285600 OK ( 0.52 sec) hcl.inp -279.22122951626676 OK ( 3.62 sec) hcl_ot.inp -279.22471953344194 OK ( 11.26 sec) hcl_z.inp -279.21403016786434 OK ( 3.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-2-1 (122 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lrigpw (142 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797546 OK ( 9.08 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672462 OK ( 9.83 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209011 OK ( 12.11 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230255 OK ( 1.95 sec) Ar_neumann.inp -21.07453252008566 OK ( 26.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-1-2 (121 of 243) done in 61.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-2 (141 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lrigpw-2 (143 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-3 (139 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246289278 OK ( 7.33 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080372850 OK ( 9.22 sec) CH3-BP-CAUCHY.inp -7.36936246289279 OK ( 8.52 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080372851 OK ( 8.35 sec) CH4-BP-MO_DIAG.inp -8.07859057522419 OK ( 5.07 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522418 OK ( 4.89 sec) CH4-BP-NONE.inp -8.07630758920118 OK ( 4.57 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-2 (125 of 243) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-3 (144 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245524882 OK ( 8.22 sec) CH3-BP-NONE_DM.inp -7.36784986949241 OK ( 7.87 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787150447 OK ( 9.75 sec) CH4-BP-NONE_DM.inp -8.07630758920136 OK ( 5.19 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364429 OK ( 5.95 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448824595 OK ( 4.42 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 5.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-dm (129 of 243) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw-cubic (145 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674841391 OK ( 4.40 sec) H2O-meta.inp -17.16168353864566 OK ( 4.13 sec) H2O-meta_res0.inp -17.16173774136354 OK ( 1.97 sec) H2O-meta_res1.inp -17.16200759021189 OK ( 1.30 sec) H2O-meta_res2.inp -17.16019189138902 OK ( 2.82 sec) H2O-meta_res3.inp -17.16211383661781 OK ( 2.49 sec) H2O-tpss.inp -34.47564039699694 OK ( 2.06 sec) H2O-tpss_new.inp -34.47564039699694 OK ( 1.81 sec) farming.inp - OK ( 5.39 sec) H2O-meta_coord.inp -0.171568202244E+02 OK ( 4.54 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 2.37 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 2.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-2 (133 of 243) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-1 (146 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest H2O-MNDO.inp -351.41062851273375 OK ( 0.07 sec) c2h4.inp -311.78373390456744 OK ( 0.14 sec) ch2o.inp -475.58698781898772 OK ( 0.23 sec) ch4.inp -180.05471494670982 OK ( 0.09 sec) ch4-restart.inp -180.05471494670991 OK ( 0.07 sec) h2o.inp -348.56201315272017 OK ( 0.24 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.47 sec) h2op.inp -325.35457974557704 OK ( 0.10 sec) hcn.inp -346.49686119222838 OK ( 0.14 sec) hf.inp -499.98506659307873 OK ( 0.37 sec) nh4.inp -256.98965446201623 OK ( 0.24 sec) st.inp -2068.33296099743575 OK ( 1.25 sec) ch4-ot.inp -180.05385433112997 OK ( 0.43 sec) h2o_lsd-ot.inp -348.56201309940343 OK ( 6.44 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509727 OK ( 0.39 sec) NO2-ROKS.inp -746.41195754911394 OK ( 0.49 sec) c2h4_rm1.inp -306.76506723638983 OK ( 0.11 sec) h2op_2.inp -329.25843415610370 OK ( 1.12 sec) h2po4.inp -2630.34613336614620 OK ( 4.10 sec) geom.inp -5484.98115383716049 OK ( 5.27 sec) b2h6_pm6.inp -191.26932146375555 OK ( 0.37 sec) ch2o_pm6.inp -440.23051289700521 OK ( 0.24 sec) hcn_pm6.inp -314.52868313880845 OK ( 0.21 sec) H2O-MNDOD.inp -351.41062850631886 OK ( 0.33 sec) hcl.inp -277.98253318495529 OK ( 0.11 sec) brcl.inp -421.70439235613480 OK ( 0.18 sec) sih_x.inp -96.26092844300446 OK ( 0.10 sec) sih_y.inp -96.26092844300443 OK ( 0.10 sec) tio.inp -349.24954119989434 OK ( 0.09 sec) tio_noheader.inp -349.24954119989434 OK ( 0.10 sec) H2O-MNDO-si.inp -351.41062850810084 OK ( 0.08 sec) H2O-MNDO-si-nc.inp -351.41062851273375 OK ( 0.06 sec) h2o_gks.inp -312.50238362395930 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278926 OK ( 1.24 sec) h2o_gks_e.inp -312.28506268668997 OK ( 0.98 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.52 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.60 sec) ice-ewald-r_cut.inp -2502.01852258319332 OK ( 0.57 sec) dimer_atprop.inp -697.08211512094977 OK ( 1.14 sec) h2o_vib.inp 1922.908930 OK ( 4.48 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest (127 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-4 (147 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134797 OK ( 28.95 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041274 OK ( 15.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ps-implicit-2-3 (132 of 243) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-3 (148 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.026486128601906 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.042912007544895 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.033444893689524 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.023840809773987 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535282 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.010006736383276 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.014239528328878 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707538738 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063625718 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-excl-R (138 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-4 (149 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.17 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.72 sec) nh3-meta-ref.inp - OK ( 0.44 sec) nh3-meta-ref2.inp - OK ( 0.14 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.70 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.80 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.74 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.89 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.68 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.82 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 1.07 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.24 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.23 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.21 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.24 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.10 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.24 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.24 sec) loop.inp -0.110975214201E+01 OK ( 0.45 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.17 sec) cyhex.inp 0.334467445119E-01 OK ( 0.14 sec) cycbut.inp 0.146699955633E+00 OK ( 0.17 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.12 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.11 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.12 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.09 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.11 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.11 sec) acn_respa.inp -0.161228239673E+00 OK ( 1.12 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.20 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.41 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.23 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.23 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.20 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.64 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.71 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.21 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.16 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.69 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.67 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.80 sec) nh3-meta-walks_2r.inp 0.146633526491E-01 OK ( 0.80 sec) H2O-meta-combine.inp 0.103117811762E-02 OK ( 0.19 sec) lewis.inp -25.423499443424980 OK ( 0.79 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-4 (135 of 243) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/LIBTEST (150 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 9.10 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 11.24 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.46 sec) NO2-EPR-keys-1.inp -0.137161E-02 OK ( 7.63 sec) H2Om.inp -75.90112324269246 OK ( 7.54 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-epr-1 (134 of 243) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-5-vib (151 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.17 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.48 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.25 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.81 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.30 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.41 sec) al2o3.inp -0.281494799779E+03 OK ( 1.04 sec) al2o3-res.inp -0.281518554272E+03 OK ( 2.68 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.41 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.42 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.45 sec) nh3_dist_npt.inp -0.612567549412E+00 OK ( 0.58 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.27 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.23 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.29 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.74 sec) NaCl.inp -0.754271873807E+02 OK ( 0.55 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.48 sec) water_2_TS.inp -0.0007023080 OK ( 3.04 sec) water_2_TS_CG.inp -0.0034700359 OK ( 6.71 sec) argon.inp -0.0001787063 OK ( 2.17 sec) 2d_pot.inp -0.3565450054 OK ( 0.07 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.40 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.41 sec) ace_ala_nme-amber.inp -0.1257394724 OK ( 0.47 sec) agpt.inp -0.292077327941E+01 OK ( 0.65 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.13 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.04 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-3 (136 of 243) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-stress (152 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346204699338 OK ( 10.02 sec) H2O_B2PLYP.inp -76.294872753305611 OK ( 5.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-double-hybrid-1 (146 of 243) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-1 (153 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223420 OK ( 6.93 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401854 OK ( 3.33 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312668 OK ( 3.34 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702211 OK ( 7.71 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245493010 OK ( 2.84 sec) Li-hybrid-MCY3.inp -7.46323602712940 OK ( 11.64 sec) Ne-hybrid-MCY3.inp -128.86159937471589 OK ( 4.25 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-3 (137 of 243) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-4 (154 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 2.11 sec) dftd3_t5.inp -0.00012095226817 OK ( 2.03 sec) dftd3_t6.inp -84.2986351038 OK ( 4.36 sec) dftd3_t7.inp -84.2986244998 OK ( 4.53 sec) dftd3_t8.inp -0.00115782786021 OK ( 7.64 sec) dftd3_t9.inp -0.00115772641844 OK ( 2.62 sec) dftd3_t10.inp -0.00117296325816 OK ( 3.06 sec) dftd3_t11.inp -84.2986400085 OK ( 4.81 sec) dftd3_t12.inp -0.00117296325816 OK ( 2.69 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.81 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.71 sec) argon-vdW-DF1.inp -85.01056741077615 OK ( 1.53 sec) argon-vdW-DF2.inp -85.17259771466483 OK ( 1.53 sec) argon-vdW-DF-cx.inp -84.51209337687466 OK ( 1.39 sec) argon-vdW-DF1-C09.inp -84.47124087399081 OK ( 1.36 sec) argon-vdW-DF-optB88.inp -84.80655410403902 OK ( 2.59 sec) argon-vdW-DF-optPBE.inp -84.80939078848490 OK ( 2.62 sec) argon-vdW-DF2-b86r.inp -84.59933848151859 OK ( 1.48 sec) argon-vdW-DF-cx0p.inp -42.28866253952496 OK ( 22.29 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-2 (123 of 243) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-2 (155 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-excl-G (140 of 243) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-3 (156 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.29 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.04 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_4.inp -1.344280962964 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.11 sec) F_2.inp -24.171954774816 OK ( 0.09 sec) F_3.inp -24.171954774816 OK ( 0.10 sec) F_4.inp -23.517790822115 OK ( 0.07 sec) F_5.inp -23.437623684262 OK ( 0.07 sec) U.inp -25598.253318868759 OK ( 6.27 sec) Ru.inp -15.9518066199 OK ( 2.56 sec) Ru_basis.inp -15.951806619855 OK ( 0.06 sec) Ru_conf.inp -15.9897774741 OK ( 4.71 sec) atom_1.inp -0.462506882641 OK ( 0.07 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.07 sec) atom_4.inp -0.146531730136 OK ( 0.08 sec) atom_5.inp -0.462506882641 OK ( 0.06 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.03 sec) atom_c3.inp -0.460470116001 OK ( 0.04 sec) atom_c4.inp -0.038182392054 OK ( 0.04 sec) atom_c5.inp -0.460470116001 OK ( 0.04 sec) slater_0.inp -2.847630187388 OK ( 0.01 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046108 OK ( 0.29 sec) slater_3.inp -2.838751324071 OK ( 0.01 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627791435 OK ( 0.19 sec) slater_7.inp -2.8616551247 OK ( 0.84 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.27 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766751072 OK ( 3.33 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.23 sec) C_tpss.inp -37.801438870459 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-2 (141 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-5 (157 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.06 sec) c_27_CdSb.inp - OK ( 0.10 sec) c_27_Cementite.inp - OK ( 0.13 sec) c_27_CNCl.inp - OK ( 0.07 sec) c_27_Co2Si.inp - OK ( 0.11 sec) c_27_CrB.inp - OK ( 0.05 sec) c_27_Cu3Sb.inp - OK ( 0.06 sec) c_27_CuSbS2.inp - OK ( 0.12 sec) c_27_CuTe.inp - OK ( 0.05 sec) c_27_Fe2C.inp - OK ( 0.07 sec) c_27_FeB.inp - OK ( 0.09 sec) c_27_FeS2.inp - OK ( 0.07 sec) c_27_Ga3Pt5.inp - OK ( 0.09 sec) c_27_GeS.inp - OK ( 0.06 sec) c_27_gPu.inp - OK ( 0.03 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.04 sec) c_27_KCNS.inp - OK ( 0.11 sec) c_27_MgB2C2.inp - OK ( 0.27 sec) c_27_MgB4.inp - OK ( 0.13 sec) c_27_MnP.inp - OK ( 0.08 sec) c_27_MoPt2.inp - OK ( 0.06 sec) c_27_PbCl2.inp - OK ( 0.10 sec) c_27_PtSn4.inp - OK ( 0.07 sec) c_27_ReSi2.inp - OK ( 0.06 sec) c_27_Sb2O3.inp - OK ( 0.10 sec) c_27_Sb2S3.inp - OK ( 0.11 sec) c_27_sGa.inp - OK ( 0.03 sec) c_27_SnS.inp - OK ( 0.06 sec) c_27_SSi2.inp - OK ( 0.07 sec) c_27_TiO2.inp - OK ( 0.14 sec) c_27_TiS2.inp - OK ( 0.06 sec) c_27_TlF.inp - OK ( 0.05 sec) c_28_aHg.inp - OK ( 0.04 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.04 sec) c_28_CO.inp - OK ( 0.04 sec) c_28_corundum.inp - OK ( 0.09 sec) c_28_CoU.inp - OK ( 0.06 sec) c_28_CuPt.inp - OK ( 0.05 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.12 sec) c_28_NiSSb.inp - OK ( 0.09 sec) c_29_Al12W.inp - OK ( 0.14 sec) c_29_aN2.inp - OK ( 0.04 sec) c_29_BC8.inp - OK ( 0.05 sec) c_29_bixbyite.inp - OK ( 0.38 sec) c_29_SC16.inp - OK ( 0.08 sec) c_29_skutterudite.inp - OK ( 0.10 sec) c_2_aPu.inp - OK ( 0.11 sec) c_2_Cf.inp - OK ( 0.04 sec) c_2_P2I4.inp - OK ( 0.04 sec) c_31_aMn.inp - OK ( 0.21 sec) c_31_AsCu3S4.inp - OK ( 0.09 sec) c_31_C3Pu2.inp - OK ( 0.14 sec) c_31_cl16.inp - OK ( 0.07 sec) c_31_Cu5Zn8.inp - OK ( 0.16 sec) c_31_Fe4C.inp - OK ( 0.05 sec) c_31_MgAgAs.inp - OK ( 0.11 sec) c_31_MgSnCu4.inp - OK ( 0.11 sec) c_31_SiF4.inp - OK ( 0.07 sec) c_31_sulvanite.inp - OK ( 0.10 sec) c_31_zincblende.inp - OK ( 0.12 sec) c_32_Ag2O.inp - OK ( 0.08 sec) c_32_aPo.inp - OK ( 0.04 sec) c_32_aReO3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-3 (148 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-laplace-mp2 (158 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166135153 OK ( 0.74 sec) C4H10-qmmm-gauss-1.inp -27.99615935895864 OK ( 0.55 sec) C4H10-qmmm-gauss-2.inp -14.5644203759 OK ( 0.65 sec) C4H10-qmmm-gauss-3.inp -16.28646466218863 OK ( 1.15 sec) C4H10-qmmm-gauss-4.inp -14.20640099629933 OK ( 1.08 sec) C4H10-qmmm-gauss-5.inp -14.20640099629950 OK ( 1.39 sec) C4H10-qmmm-gauss-6.inp -14.20640099629960 OK ( 1.28 sec) C4H10-qmmm-gauss-7.inp -14.93841856898772 OK ( 1.22 sec) C4H10-qmmm-gauss-9.inp -14.5593809075 OK ( 0.66 sec) C4H10-qmmm-gauss-10.inp -58.7819435512 OK ( 0.76 sec) C4H10-qmmm-gauss-11.inp -69.4186451941 OK ( 1.73 sec) C11H24-qmmm-gauss-0.inp -27.4305594837 OK ( 1.75 sec) sio2-qmmm-gauss-1.inp -487.25602647620701 OK ( 1.62 sec) sio2-qmmm-gauss-2.inp -487.31898447629737 OK ( 1.57 sec) sio2-qmmm-gauss-3.inp -488.02714101493734 OK ( 1.05 sec) constr.inp -28.2314151412 OK ( 3.09 sec) C4H10-qmmm-gauss-12.inp -14.20640099629933 OK ( 1.33 sec) constr_hb_mm.inp -30.72831524242600 OK ( 2.38 sec) constr_hb_qm.inp -30.55019251857210 OK ( 2.13 sec) water_3_dist.inp -0.171314409831E+02 OK ( 1.15 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-3 (139 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-1 (159 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463669 OK ( 11.72 sec) H2O_ADMM_MP2.inp -17.098151921458971 OK ( 14.46 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-4 (147 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-3 (160 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198121 OK ( 4.82 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522418 OK ( 4.55 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105474 OK ( 4.93 sec) CH4-BP-CAUCHY.inp -8.07859057522419 OK ( 4.72 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105475 OK ( 5.36 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 5.90 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003347826 OK ( 6.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-3 (144 of 243) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-2 (161 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664188 OK ( 1.78 sec) c8_broy.inp -43.77621008751561 OK ( 1.65 sec) c8_broy_gop.inp -44.22132785406054 OK ( 2.97 sec) c8_broy_gapw.inp -41.31719460954859 OK ( 3.48 sec) c8_broy_gapw_gop.inp -41.82739236901926 OK ( 6.96 sec) Ne_nlcc_md.inp -70.15254024270209 OK ( 5.06 sec) c8_broy_elpa.inp -43.77621008751692 OK ( 1.71 sec) Ne_GAPW_nlcc_md.inp -70.17028025545549 OK ( 4.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-4 (149 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-3 (162 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.07 sec) c_17_sCrFe.inp - OK ( 0.32 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.07 sec) c_17_SiU3.inp - OK ( 0.07 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.06 sec) c_17_V4Zn5.inp - OK ( 0.12 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.10 sec) c_1_FeS2.inp - OK ( 0.09 sec) c_21_bainite.inp - OK ( 0.09 sec) c_21_bquartz.inp - OK ( 0.07 sec) c_21_CrSi2.inp - OK ( 0.06 sec) c_21_Mg2Ni.inp - OK ( 0.11 sec) c_22_Al5C3N.inp - OK ( 0.14 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.05 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.09 sec) c_22_wurzite.inp - OK ( 0.04 sec) c_23_calcite.inp - OK ( 0.08 sec) c_23_Fe2P.inp - OK ( 0.08 sec) c_23_KAgCN2.inp - OK ( 0.19 sec) c_24_aLa.inp - OK ( 0.04 sec) c_24_AlB4Mg.inp - OK ( 0.10 sec) c_24_AlCCr2.inp - OK ( 0.11 sec) c_24_AlN3Ti4.inp - OK ( 0.16 sec) c_24_AsTi.inp - OK ( 0.06 sec) c_24_BNk.inp - OK ( 0.05 sec) c_24_CaCu5.inp - OK ( 0.07 sec) c_24_CaIn2.inp - OK ( 0.05 sec) c_24_CMo.inp - OK ( 0.10 sec) c_24_CoSn.inp - OK ( 0.05 sec) c_24_Ctb.inp - OK ( 0.07 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.07 sec) c_24_graphite.inp - OK ( 0.06 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.07 sec) c_24_lavesC14.inp - OK ( 0.08 sec) c_24_lavesC36.inp - OK ( 0.15 sec) c_24_Li3N.inp - OK ( 0.05 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.07 sec) c_24_MoS2.inp - OK ( 0.07 sec) c_24_Na3As.inp - OK ( 0.07 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.07 sec) c_24_sHex.inp - OK ( 0.03 sec) c_24_tridymite.inp - OK ( 0.10 sec) c_24_W2B5.inp - OK ( 0.15 sec) c_25_AgAuSe.inp - OK ( 0.09 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.08 sec) c_27_aIrV.inp - OK ( 0.08 sec) c_27_aNp.inp - OK ( 0.07 sec) c_27_aS.inp - OK ( 0.13 sec) c_27_aU.inp - OK ( 0.04 sec) c_27_bP.inp - OK ( 0.04 sec) c_27_C3Cr7.inp - OK ( 0.33 sec) c_27_CaCl2.inp - OK ( 0.05 sec) c_27_CaTiO3.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-2 (155 of 243) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-2 (163 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.06 sec) c_8_Fe2P.inp - OK ( 0.07 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.05 sec) c_9_LiNbO3.inp - OK ( 0.08 sec) c_9_moissanite.inp - OK ( 0.07 sec) c_9_NiS.inp - OK ( 0.06 sec) c_s24_CrCl3.inp - OK ( 0.14 sec) G_C1.inp - OK ( 0.03 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.04 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.04 sec) G_C3.inp - OK ( 0.03 sec) G_C3v.inp - OK ( 0.03 sec) G_C4h.inp - OK ( 0.03 sec) G_C4.inp - OK ( 0.03 sec) G_C4v.inp - OK ( 0.04 sec) G_C5h.inp - OK ( 0.03 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.03 sec) G_C6.inp - OK ( 0.03 sec) G_C6v.inp - OK ( 0.02 sec) G_C7h.inp - OK ( 0.03 sec) G_C7.inp - OK ( 0.04 sec) G_C7v.inp - OK ( 0.03 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.04 sec) G_C8v.inp - OK ( 0.03 sec) G_Ci.inp - OK ( 0.06 sec) G_Cinfv.inp - OK ( 0.02 sec) G_Cs.inp - OK ( 0.02 sec) G_D2d.inp - OK ( 0.02 sec) G_D2h.inp - OK ( 0.03 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.02 sec) G_D3.inp - OK ( 0.02 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.03 sec) G_D4.inp - OK ( 0.03 sec) G_D5d.inp - OK ( 0.02 sec) G_D5h.inp - OK ( 0.03 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.02 sec) G_D6h.inp - OK ( 0.02 sec) G_D6.inp - OK ( 0.03 sec) G_D7d.inp - OK ( 0.02 sec) G_D7h.inp - OK ( 0.02 sec) G_D7.inp - OK ( 0.02 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.03 sec) G_D8.inp - OK ( 0.02 sec) G_Dinfh.inp - OK ( 0.03 sec) G_Ih.inp - OK ( 0.02 sec) G_I.inp - OK ( 0.08 sec) G_Kh.inp - OK ( 0.02 sec) G_Oh.inp - OK ( 0.02 sec) G_O.inp - OK ( 0.03 sec) G_S4.inp - OK ( 0.02 sec) G_S6.inp - OK ( 0.03 sec) G_S8.inp - OK ( 0.02 sec) G_Td.inp - OK ( 0.02 sec) G_Th.inp - OK ( 0.03 sec) G_T.inp - OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-5 (157 of 243) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-3 (164 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.16 sec) wat_freq_norot.inp 1736.710173 OK ( 0.13 sec) wat_freq_freeze.inp -37.593284 OK ( 0.10 sec) wat_mode_sel.inp 3370.325146 OK ( 0.10 sec) wat_mode_sel_range.inp 1736.718534 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.39 sec) N3dye_geoopt.inp 0.5616272352 OK ( 16.89 sec) N3dye_vib_bfgs.inp 1503.828003 OK ( 3.94 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 1.54 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.60 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.37 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.31 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.28 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-5-vib (151 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-15 (165 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.36 sec) c_32_B6Cu.inp - OK ( 0.09 sec) c_32_BaHg11.inp - OK ( 0.16 sec) c_32_bcc.inp - OK ( 0.08 sec) c_32_bcristobalite.inp - OK ( 0.18 sec) c_32_Ca33Ge.inp - OK ( 0.18 sec) c_32_Ca7Ge.inp - OK ( 0.37 sec) c_32_causterite.inp - OK ( 0.28 sec) c_32_cferrite.inp - OK ( 0.83 sec) c_32_Cr23C6.inp - OK ( 0.69 sec) c_32_Cr3Si.inp - OK ( 0.15 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.19 sec) c_32_Cu3Au.inp - OK ( 0.08 sec) c_32_diamond.inp - OK ( 0.12 sec) c_32_F3W3C.inp - OK ( 0.42 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.20 sec) c_32_fluorite.inp - OK ( 0.26 sec) c_32_Ga4Ni3.inp - OK ( 0.34 sec) c_32_hausterite.inp - OK ( 0.36 sec) c_32_Heusler.inp - OK ( 0.38 sec) c_32_hferrite16.inp - OK ( 0.18 sec) c_32_hferrite54.inp - OK ( 0.29 sec) c_32_La2O3.inp - OK ( 0.11 sec) c_32_NaCl.inp - OK ( 0.25 sec) c_32_NbO.inp - OK ( 0.07 sec) c_32_NiTi2.inp - OK ( 0.29 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.22 sec) c_32_Si34.inp - OK ( 0.29 sec) c_32_Si46.inp - OK ( 0.26 sec) c_32_spinel.inp - OK ( 0.30 sec) c_32_UB12.inp - OK ( 0.27 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.07 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.06 sec) c_5_AsCu3S4.inp - OK ( 0.15 sec) c_5_aSe.inp - OK ( 0.19 sec) c_5_AsGa.inp - OK ( 0.04 sec) c_5_AsK3S4.inp - OK ( 0.14 sec) c_5_Au5Mn2.inp - OK ( 0.06 sec) c_5_AuTe2.inp - OK ( 0.10 sec) c_5_B2Pd5.inp - OK ( 0.11 sec) c_5_bSe.inp - OK ( 0.09 sec) c_5_CdTe.inp - OK ( 0.04 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.05 sec) c_5_FeCaSi2O6.inp - OK ( 0.17 sec) c_5_GeS2.inp - OK ( 0.07 sec) c_5_HgBr2.inp - OK ( 0.04 sec) c_5_KClO3.inp - OK ( 0.07 sec) c_5_NiTi.inp - OK ( 0.06 sec) c_5_O2.inp - OK ( 0.04 sec) c_5_P84.inp - OK ( 0.53 sec) c_5_PdSn2.inp - OK ( 0.05 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.08 sec) c_7_AgZn.inp - OK ( 0.07 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.15 sec) c_7_FeTiO3.inp - OK ( 0.08 sec) c_7_PdAl.inp - OK ( 0.19 sec) c_8_AlF3.inp - OK ( 0.07 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-4 (154 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-2 (166 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.14 sec) c_10_Al3Ni2.inp - OK ( 0.05 sec) c_10_aSm.inp - OK ( 0.04 sec) c_10_BaPtSb.inp - OK ( 0.06 sec) c_10_bB.inp - OK ( 0.95 sec) c_10_Bi2Te3.inp - OK ( 0.08 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.08 sec) c_10_Fe7W6.inp - OK ( 0.11 sec) c_10_H3Ho.inp - OK ( 0.16 sec) c_10_hgraphite.inp - OK ( 0.04 sec) c_10_LiNbO3.inp - OK ( 0.09 sec) c_10_Mo2B5.inp - OK ( 0.09 sec) c_10_omega.inp - OK ( 0.06 sec) c_10_WC.inp - OK ( 0.05 sec) c_12_Al2CdS4.inp - OK ( 0.12 sec) c_12_BPO4.inp - OK ( 0.08 sec) c_13_MoNi4.inp - OK ( 0.07 sec) c_13_PdS.inp - OK ( 0.09 sec) c_13_Te4Ti5.inp - OK ( 0.07 sec) c_14_cristaobalite.inp - OK ( 0.07 sec) c_14_keatite.inp - OK ( 0.20 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.07 sec) c_15_chalcopyrite.inp - OK ( 0.09 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.11 sec) c_17_Al2Cu.inp - OK ( 0.07 sec) c_17_Al3Ti.inp - OK ( 0.07 sec) c_17_Al3Zr.inp - OK ( 0.09 sec) c_17_Al4Ba.inp - OK ( 0.06 sec) c_17_anatase.inp - OK ( 0.05 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.12 sec) c_17_AuCu.inp - OK ( 0.05 sec) c_17_B50.inp - OK ( 0.45 sec) c_17_bBeO.inp - OK ( 0.09 sec) c_17_BCT5Si.inp - OK ( 0.04 sec) c_17_bNp.inp - OK ( 0.04 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.09 sec) c_17_Cu2Sb.inp - OK ( 0.07 sec) c_17_CuTi3.inp - OK ( 0.05 sec) c_17_Ga2Hf.inp - OK ( 0.06 sec) c_17_gCuTi.inp - OK ( 0.05 sec) c_17_HoCoGa5.inp - OK ( 0.07 sec) c_17_In2S3.inp - OK ( 0.17 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.08 sec) c_17_Mn12Th.inp - OK ( 0.13 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.07 sec) c_17_MoSi2.inp - OK ( 0.06 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.10 sec) c_17_NbP.inp - OK ( 0.05 sec) c_17_PbO.inp - OK ( 0.04 sec) c_17_PPr4.inp - OK ( 0.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sym-1 (159 of 243) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-2 (167 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-3 CO.inp -113.27555193628882 OK ( 3.54 sec) CO_xastpxhh.inp -103.60211898340837 OK ( 9.48 sec) CO_xastpval.inp -113.27555193676132 OK ( 0.79 sec) CO_xastpxhh_loclist.inp -89.94440214358355 OK ( 1.71 sec) CO_xes_core1homo0.inp -112.77416154443755 OK ( 4.45 sec) CO_xes_core0.5.inp -103.51266887220301 OK ( 8.37 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-3 (156 of 243) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-2 (168 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw-cubic G0W0_H2O_PBE0.inp 16.66 OK ( 7.79 sec) G0W0_H2O_PBE_periodic.inp 16.42 OK ( 11.48 sec) G0W0_OH_PBE.inp 11.65 OK ( 12.64 sec) G0W0_kpoints_H2O.inp 15.20 OK ( 7.70 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 3.16 sec) G0W0_OH_PBE_svd.inp 11.65 OK ( 12.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gw-cubic (145 of 243) done in 58.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679E+00 OK ( 14.51 sec) ch3.inp 2.83902802E+01 OK ( 6.35 sec) ch4-admm.inp -7.10694635E+00 OK ( 11.92 sec) h2o.inp 1.26297506E+01 OK ( 4.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hfx-stress (152 of 243) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-nonscc (169 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731285000 OK ( 10.31 sec) H2_tz2p_lri_diag.inp -1.05776908391495 OK ( 3.23 sec) H2_tz2p_lri_ot.inp -1.10263848157829 OK ( 3.43 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.90 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 4.06 sec) O2_debug_ints.inp - OK ( 4.00 sec) H2O_lri_stress.inp -17.14960221353918 OK ( 3.23 sec) H2O_lri_inv_autoselect.inp -17.14529622380403 OK ( 1.43 sec) H2O_lri_shg.inp -10.25090613732853 OK ( 1.98 sec) H2O_lri_molopt.inp -17.16069003820304 OK ( 12.26 sec) H2O_lri_ppl.inp 0.00096169 OK ( 11.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lrigpw (142 of 243) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-4 (171 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-2 (170 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483370 OK ( 9.00 sec) RI_laplace_MP2_CH3.inp -7.261764758834911 OK ( 11.12 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732493400 OK ( 10.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ri-laplace-mp2 (158 of 243) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615057 OK ( 1.98 sec) HeH-cdft-newton-fd1.inp -2.432124885554355 OK ( 6.45 sec) HeH-cdft-md-newton-1-1.inp -2.438122049300719 OK ( 3.96 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477453 OK ( 5.04 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661478471 OK ( 5.10 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301750 OK ( 4.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-3 (160 of 243) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-shell-pol (173 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-5 (172 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/LIBTEST test_01.inp - OK ( 6.46 sec) test_02.inp - OK ( 1.87 sec) test_pw.inp - OK ( 0.23 sec) test_pw_02.inp - OK ( 0.01 sec) test_pw_03.inp - OK ( 0.01 sec) test_pw_04.inp - OK ( 13.75 sec) test_pw_05.inp - OK ( 0.01 sec) test_cp_fm_gemm_01.inp - OK ( 0.13 sec) test_cp_fm_gemm_02.inp - OK ( 0.17 sec) eig.inp - OK ( 0.02 sec) dbcsr_mm_blas.inp - OK ( 0.08 sec) dbcsr_multistack.inp - OK ( 0.32 sec) dbcsr_types.inp - OK ( 0.26 sec) dbcsr_blocks_01.inp 20978908949.261906 OK ( 0.42 sec) dbcsr_blocks_02.inp 21229174127.238159 OK ( 0.43 sec) dbcsr_blocks_03.inp 21561533688.640675 OK ( 0.35 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.36 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.35 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.20 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.21 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.26 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.29 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.22 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.8949438259 OK ( 4.28 sec) test_eri_mme_accuracy.inp - OK ( 1.33 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.65 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 1.38 sec) test_eri_mme_performance.inp - OK ( 3.71 sec) test_minimax.inp - OK ( 0.89 sec) test_shg_integrals_01.inp - OK ( 1.90 sec) test_shg_integrals_02.inp - OK ( 0.91 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/LIBTEST (150 of 243) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-stress (174 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 1.33 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 1.24 sec) water_3_dist.inp -0.146090953012E-03 OK ( 1.21 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.36 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 1.21 sec) ethene.inp 0.300193181240E-02 OK ( 0.35 sec) butane.inp 0.465913117368E-01 OK ( 1.11 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.55 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.33 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.44 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.32 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.37 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.31 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.39 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.28 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.13 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.35 sec) h2po4.inp -0.793833783008E+01 OK ( 0.83 sec) multi_psf.inp -0.379512460146E+01 OK ( 2.05 sec) multi_frag.inp -0.417322869047E+01 OK ( 4.24 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 3.55 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.14 sec) water_intern.inp 0.326709021725E-02 OK ( 0.08 sec) argon_msst.inp 0.400621469679E+03 OK ( 0.18 sec) argon_msst_damped.inp 0.393987889378E+03 OK ( 0.12 sec) h2.inp 0.0031286159 OK ( 0.03 sec) h2_parse.inp 0.0031286159 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-2 (161 of 243) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hirshfeld (175 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2148530513 OK ( 3.99 sec) si8_lsd_broy_wc_list.inp 992.1692767094 OK ( 4.19 sec) si8_lsd_broy_wc_list_rst.inp 991.9475503558 OK ( 4.10 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 4.15 sec) c8_kerker.inp -44.11857062837851 OK ( 0.93 sec) c8_pmix.inp -43.56688833744322 OK ( 0.99 sec) c8_pmix_gapw.inp -41.11266625407768 OK ( 1.72 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-6-3 (164 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-image (176 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.23 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.88 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.29 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.22 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 0.99 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.22 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.73 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 1.03 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.49 sec) H2-rtp-efield.inp -0.82968796540244 OK ( 1.63 sec) H2-emd-efield.inp -0.894866854822E+00 OK ( 2.29 sec) H2-emd-efield-ramp.inp -0.886674608725E+00 OK ( 2.70 sec) H2-emd-efield-custom.inp -0.902238072010E+00 OK ( 2.32 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 1.09 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701467849 OK ( 3.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-2 (163 of 243) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246289279 OK ( 7.46 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246289280 OK ( 7.29 sec) CH3-BP-NONE.inp -7.36784986949241 OK ( 7.43 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794174099 OK ( 8.14 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636704032 OK ( 7.07 sec) CH3-BP-NO_CORR_GAPW.inp -38.83876742762541 OK ( 9.69 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 7.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-admm-1 (153 of 243) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-4 (177 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-meta (178 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.42 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.51 sec) H+.inp 0.016349647995117 OK ( 0.50 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.34 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.08 sec) multipole_charge.inp -15.287642442896619 OK ( 0.06 sec) multipole_charge_check.inp -15.287641646632455 OK ( 0.05 sec) multipole_charge2.inp 6.596674009793627 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.01 sec) multipole_charge_dipole.inp -0.075070707584016 OK ( 0.01 sec) multipole_charge_quadrupole.inp -0.075069611498002 OK ( 0.01 sec) multipole_dipole.inp -0.010818588952921 OK ( 0.01 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.01 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603409 OK ( 0.01 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.20 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 1.81 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855536 OK ( 2.44 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717447 OK ( 3.46 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.96 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.94 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783034 OK ( 5.64 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514105300 OK ( 3.88 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.27 sec) multipole_charge.dbg_f_real.inp -0.445548301020534 OK ( 2.06 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-3 (162 of 243) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-2 (179 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600296109449 OK ( 11.74 sec) 2H2O_dpa_2.inp -34.38595433010070 OK ( 11.64 sec) 2H2O_dpa_3.inp -34.38555808927957 OK ( 12.69 sec) 2H2O_dpa_4.inp -34.32111670834031 OK ( 10.23 sec) 2H2O_dpa_5.inp -34.38555813977619 OK ( 17.28 sec) 2H2O_dpa_6.inp -34.32111672362365 OK ( 15.17 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lrigpw-2 (143 of 243) done in 81.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977777 OK ( 0.59 sec) ace_ala_nme_pm6_01.inp -67.527159993648183 OK ( 1.83 sec) ace_ala_nme_pm6_02.inp -67.527159993648411 OK ( 1.87 sec) ace_ala_nme_pm6_03.inp -67.527159993648411 OK ( 1.64 sec) ace_ala_nme_pm6_04.inp -67.527160019355051 OK ( 1.09 sec) ace_ala_nme_pm6_05.inp -67.527160019355051 OK ( 1.27 sec) ace_ala_nme_pm6_06.inp -67.527160019355051 OK ( 1.30 sec) ace_ala_nme_pm6_07.inp -67.527157911173845 OK ( 1.69 sec) ace_ala_nme_pm6_08.inp -67.527158307735590 OK ( 2.06 sec) ace_ala_nme_pm6_09.inp -67.527158715769019 OK ( 2.05 sec) ace_ala_nme_pm6_10.inp -67.527165091929191 OK ( 1.16 sec) ace_ala_nme_pm6_11.inp -67.527164857033085 OK ( 1.25 sec) ace_ala_nme_pm6_12.inp -67.527164857033085 OK ( 1.27 sec) H2O-32-dftb-trs4.inp -32.574186126112373 OK ( 0.52 sec) H2O-32-dftb-ls-5.inp -65.156508922082040 OK ( 0.44 sec) H2O-32-dftb-ls-6.inp -65.156509160977791 OK ( 0.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-2 (167 of 243) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-1 (181 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429210324 OK ( 9.32 sec) input_shell.inp -178.836492432758547 OK ( 10.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-shell-pol (173 of 243) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-1 (182 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615057 OK ( 1.87 sec) HeH-cdft-newton-fd1backward.inp -2.80099354564423 OK ( 1.59 sec) HeH-cdft-newton-fd2.inp -2.71320558700011 OK ( 2.14 sec) HeH-cdft-newton-fd1central.inp -2.76357832577459 OK ( 2.08 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852980424352 OK ( 6.03 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516493 OK ( 1.32 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811926513 OK ( 8.10 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-2 (168 of 243) done in 27.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581145 OK ( 3.17 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728357 OK ( 4.95 sec) CH3-hybrid-handh-lsd.inp -39.50416074421425 OK ( 3.91 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535617 OK ( 4.09 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303269 OK ( 4.28 sec) NE-hybrid-HSE03-lda.inp -128.91384797314007 OK ( 4.24 sec) NE-hybrid-HSE06-lda.inp -128.80112152310477 OK ( 4.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-2 (166 of 243) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/DFTB/regtest (183 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/xTB/regtest (184 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.08 sec) ch2o-2.inp -5.82159061359820 OK ( 0.13 sec) ch2o-3.inp -5.81373413468792 OK ( 0.15 sec) ch2o-r.inp -5.81373413468792 OK ( 0.15 sec) h2-1.inp -0.70875565358819 OK ( 0.03 sec) h2-2.inp -0.70875565358819 OK ( 0.03 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.09 sec) h2o-32_1.inp -131.08636939008764 OK ( 0.75 sec) h2o-32_2.inp -131.07999691054357 OK ( 0.70 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.41 sec) h2o-32_4.inp -131.07520911521175 OK ( 2.74 sec) MoS.inp -2.99616182900092 OK ( 0.43 sec) n2.inp -4.86560729572791 OK ( 0.73 sec) s2.inp -4.83731808711857 OK ( 0.15 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.35 sec) h2o-32_atprop.inp -131.08636939008764 OK ( 0.74 sec) co2_1.inp -8.55586246566686 OK ( 0.05 sec) co2_2.inp -8.55586246566685 OK ( 0.13 sec) co2_3.inp -8.55586246566685 OK ( 0.06 sec) si_kp1.inp -10.06358203475393 OK ( 0.91 sec) si_kp2.inp - OK ( 9.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/DFTB/regtest-nonscc (169 of 243) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-9 (185 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine-2 (180 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-4 4ring1.inp -596.99320455285692 OK ( 2.44 sec) 4ring2.inp -596.99253735474201 OK ( 2.57 sec) 5ring1.inp -747.21035426296726 OK ( 2.25 sec) 5ring2.inp -747.21035426290837 OK ( 2.33 sec) 5ring3.inp -747.20965558442936 OK ( 2.29 sec) 6ring1.inp -896.90110401255049 OK ( 2.29 sec) 6ring2.inp -896.90118006227090 OK ( 2.20 sec) 6ring3.inp -896.90058084917996 OK ( 2.33 sec) 6ring4.inp -896.90057395793588 OK ( 2.86 sec) 6ring5.inp -896.90289319870192 OK ( 2.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-4 (171 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-gapw (186 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.432173E-02 OK ( 2.38 sec) LiH-stress-lda-uks.inp -5.413E-02 OK ( 4.38 sec) LiH-stress-pbe-rks.inp 3.105924E-01 OK ( 3.65 sec) LiH-stress-pbe-uks.inp 1.151E-01 OK ( 7.37 sec) SiC-stress-pbe-nlcc.inp -1.846324E+01 OK ( 2.50 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-stress (174 of 243) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-1 (187 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.31 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.35 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.35 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.39 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.43 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.42 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.37 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.42 sec) fixed_points.inp 17.200199874623511 OK ( 0.01 sec) mtd_test0.inp -0.752844452891E-02 OK ( 6.65 sec) mtd_test0_hill.inp -0.827793953454E-02 OK ( 6.71 sec) mtd_test0_cuthill.inp -0.876148635009E-02 OK ( 6.32 sec) mtd_test0_hillslow.inp -0.975271933344E-02 OK ( 6.88 sec) mtd_test0_cuthillslow.inp -0.980794744894E-02 OK ( 7.47 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-15 (165 of 243) done in 43.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.64 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.58 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.84 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.72 sec) o2-gapw-uks-3.inp 0.106841E+04 OK ( 7.44 sec) o2-gapw-uks-4.inp 0.766312E+03 OK ( 3.62 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-5 (172 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-1 (189 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.34 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.44 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.33 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.11 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.14 sec) H2O-32_SPME_res_2.inp -0.589934803324E+00 OK ( 0.10 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.12 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.13 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.31 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.15 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.60 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.30 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.12 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.38 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.82 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.73 sec) sod.inp 0.119421504330E+02 OK ( 0.22 sec) sod2.inp 0.119421504330E+02 OK ( 0.23 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 1.11 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 1.34 sec) nacl_wat.inp -0.911029622425E+01 OK ( 2.41 sec) H2O-ST_debug.inp 0.0000019832 OK ( 4.14 sec) H2O-32_SPME_fixed_clv.inp -0.802202744326E-04 OK ( 0.32 sec) H2O-32_SPME_fixed_cross_clv.inp -0.452324222648E-02 OK ( 0.29 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 4.14 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 4.49 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-2 (170 of 243) done in 35.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641576939 OK ( 0.34 sec) htest_2.inp -17.14603641576938 OK ( 0.41 sec) htest_3.inp -17.14603641576940 OK ( 0.68 sec) htest_4.inp -17.14603641576940 OK ( 0.67 sec) htest_5.inp -17.14603641576940 OK ( 0.46 sec) htest_6.inp -17.14603641576939 OK ( 0.76 sec) htest_7.inp -17.13771713040774 OK ( 0.52 sec) htest_8.inp -17.13771713040776 OK ( 0.54 sec) htest_9.inp -17.13771713040774 OK ( 1.14 sec) hlsd_1.inp -16.81101156919300 OK ( 1.08 sec) hlsd_2.inp -16.81101156919300 OK ( 1.06 sec) hlsd_3.inp -16.81101156919300 OK ( 0.87 sec) hlsd_4.inp -16.81101156919300 OK ( 1.00 sec) hlsd_5.inp -16.81101156919301 OK ( 1.29 sec) hlsd_6.inp -16.80070757657566 OK ( 1.41 sec) hlsd_7.inp -16.80070757657567 OK ( 1.27 sec) hlsd_8.inp -16.80070757657568 OK ( 1.57 sec) hlsd_9.inp -16.80070757657566 OK ( 1.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hirshfeld (175 of 243) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-14 (191 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-4 (188 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-chi-1 (190 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.524137 OK ( 5.54 sec) H2-vib_tc.inp -5.75148845 OK ( 5.59 sec) H2O-2.inp -17.14619644954590 OK ( 1.12 sec) H2O-3.inp -17.14553123459408 OK ( 0.90 sec) H2O-4.inp -17.14677584574921 OK ( 1.00 sec) ZrO.inp -62.20520122489677 OK ( 0.56 sec) Ar-12.inp -21.04251999575906 OK ( 0.96 sec) Ar-13.inp -21.12624107439709 OK ( 1.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-2-1 (181 of 243) done in 21.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.15 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.21 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.16 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.31 sec) epc_1.inp -4.07357205844602 OK ( 0.19 sec) epc_2.inp -4.07355023693330 OK ( 0.12 sec) epc_3.inp -4.10500910796087 OK ( 0.10 sec) epc_4.inp -4.07358020377115 OK ( 0.16 sec) fdeb_1.inp - OK ( 1.56 sec) fdeb_2.inp - OK ( 1.39 sec) fdeb_3.inp - OK ( 0.92 sec) fdeb_4.inp - OK ( 1.37 sec) fdeb_5.inp - OK ( 0.92 sec) fdeb_6.inp - OK ( 1.31 sec) fdeb_7.inp - OK ( 1.85 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/DFTB/regtest (183 of 243) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976103 OK ( 4.87 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976103 OK ( 5.60 sec) Cu-H2-qmmm-image-2.inp -1.15440438006408 OK ( 5.55 sec) Cu-H2-qmmm-image-3.inp -1.11673069976121 OK ( 8.13 sec) Cu-H2-qmmm-image-4.inp -1.11520145054303 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-image (176 of 243) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-1 (194 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-10 (192 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117666934 OK ( 0.41 sec) h2o_ot_chol_diis_1.inp -17.13847256793131 OK ( 0.47 sec) h2o_ot_lwdn_1.inp -17.09607220195588 OK ( 0.30 sec) h2o_ot_lwdn_diis_1.inp -17.13832134599279 OK ( 0.36 sec) o2_ot_chol_1.inp -31.70785812512162 OK ( 0.82 sec) o2_ot_chol_diis_1.inp -31.82229826057909 OK ( 0.55 sec) o2_ot_lwdn_1.inp -31.70373819277020 OK ( 0.47 sec) o2_ot_lwdn_diis_1.inp -31.81621403028391 OK ( 0.68 sec) h2o_ot_precond_2.inp -15.99989407894977 OK ( 0.17 sec) h2o_ot_precond_3.inp -15.99989407894977 OK ( 0.14 sec) h2o_ot_precond_5.inp -15.99918948158305 OK ( 0.17 sec) h2o_ot_precond_6.inp -15.99918948158305 OK ( 0.20 sec) h2o_ot_precond_7.inp -15.97103079410609 OK ( 0.18 sec) h2o_ot_precond_8.inp -15.97103079410609 OK ( 0.17 sec) h2o_ot_precond_10.inp -16.03148125381919 OK ( 0.27 sec) h2o_ot_precond_11.inp -16.03148125381919 OK ( 0.16 sec) no_ot_precond_2.inp -24.42342773825242 OK ( 0.18 sec) no_ot_precond_3.inp -24.42342773825242 OK ( 0.24 sec) no_ot_precond_5.inp -24.52785846603322 OK ( 0.34 sec) no_ot_precond_6.inp -24.52785846603322 OK ( 0.23 sec) no_ot_precond_7.inp -24.50843741738434 OK ( 0.26 sec) no_ot_precond_8.inp -24.50843741738434 OK ( 0.23 sec) no_ot_precond_10.inp -24.51330398784121 OK ( 0.26 sec) no_ot_precond_11.inp -24.51330398784121 OK ( 0.22 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine-2 (180 of 243) done in 17.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.26 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.27 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.24 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.30 sec) epc_1.inp -5.77019903377017 OK ( 0.35 sec) epc_2.inp -5.77017237051011 OK ( 0.22 sec) epc_3.inp -5.77019903377017 OK ( 0.29 sec) epc_4.inp -5.77021119370205 OK ( 0.38 sec) fdeb_1.inp - OK ( 1.36 sec) fdeb_2.inp - OK ( 1.40 sec) fdeb_3.inp - OK ( 1.24 sec) fdeb_4.inp - OK ( 1.47 sec) fdeb_5.inp - OK ( 1.26 sec) fdeb_6.inp - OK ( 1.35 sec) fdeb_7.inp - OK ( 2.02 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/xTB/regtest (184 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine (193 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-1 (196 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest_2 (195 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390000E+02 OK ( 22.69 sec) acid_water_meta.inp -79.84585655592818 OK ( 3.81 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-meta (178 of 243) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-2 (197 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482376 OK ( 14.70 sec) H2O-02.inp -17.157097357547681 OK ( 12.86 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-2 (179 of 243) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260895 OK ( 3.79 sec) 2gly_IT-NEB-CV.inp -1.78745287514259 OK ( 5.26 sec) 2gly_IT-NEB-CV-res.inp -1.79824935447396 OK ( 2.20 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295099774 OK ( 9.64 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84554525002767 OK ( 8.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-4 (177 of 243) done in 32.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.24 sec) pot_input.inp 0.427871243040E-01 OK ( 0.04 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.13 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.06 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.06 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.06 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.06 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.10 sec) gmax.inp -0.108299222629E+01 OK ( 0.09 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.13 sec) argon_muc.inp -0.417066334171E+00 OK ( 1.03 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 1.16 sec) argon.inp -0.211229963864E+00 OK ( 0.88 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.90 sec) water_1.inp 0.374760458659E-02 OK ( 1.23 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.20 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.16 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.16 sec) water_2.inp 0.268336530288E-02 OK ( 1.19 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-1-1 (189 of 243) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-md-lgvregion (199 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-2-erf (198 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728127 OK ( 2.97 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 2.88 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475011 OK ( 7.89 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 7.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-gapw (186 of 243) done in 23.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615057 OK ( 2.06 sec) HeH-cdft-secant.inp -2.43380161366954 OK ( 2.62 sec) HeH-cdft-broyden-bt1.inp -2.43247404298163 OK ( 5.01 sec) HeH-cdft-broyden-bt2.inp -2.43226496743061 OK ( 4.75 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270784627884 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-4-1 (187 of 243) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052093657 OK ( 3.21 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.35 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.07 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.06 sec) dftd2_t4.inp -0.02785607360072 OK ( 2.04 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.45 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.19 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.49 sec) dftd3src1.inp -0.02610167828267 OK ( 5.88 sec) dftd3src2.inp -0.01190472609911 OK ( 11.27 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dft-vdw-corr-1 (182 of 243) done in 29.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.92 sec) argon-nose.inp -0.169562375558E+00 OK ( 1.03 sec) argon-csvr.inp -0.170032262039E+00 OK ( 1.12 sec) argon-gle.inp -0.178882251343E+00 OK ( 1.06 sec) argon-gle_r.inp -0.170320310331E+00 OK ( 1.08 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.734695738723E+00 OK ( 2.26 sec) imp_test_11.inp 0.804574647188983 OK ( 0.02 sec) imp_test_12.inp 0.804574647188983 OK ( 0.04 sec) imp_test_21.inp 0.804574647188983 OK ( 0.02 sec) imp_test_22.inp 0.804574647188983 OK ( 0.02 sec) opbend_test.inp 3.691532536434223 OK ( 0.03 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.03 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.03 sec) 12_exvdw_12_exei.inp 1.313453412771052 OK ( 0.03 sec) 12_exvdw_12_exei_list_1.inp -3.667038449883563 OK ( 0.03 sec) 12_exvdw_12_exei_list_1_check.inp -3.667038449883563 OK ( 0.04 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_2_c.inp 1.750198649929874 OK ( 0.03 sec) 12_exvdw_12_exei_list_empty.inp -3.230293212724743 OK ( 0.03 sec) H2O-1-fues.inp 0.015367750775911 OK ( 0.01 sec) ignore.inp -0.911636536623E-06 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-14 (191 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-2 (202 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-eda (203 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-8 (201 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-gauss (204 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-2-swave (200 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440731388 OK ( 2.58 sec) crys_per_qmmm_anal.inp -0.03306937241356 OK ( 2.52 sec) crys_per_qmmm_spln.inp -0.03306936676699 OK ( 2.64 sec) crys_per_qmmm_none.inp -0.08375440731412 OK ( 1.71 sec) acn-qmmm-re.inp -14.78512402427851 OK ( 0.76 sec) acn-conn-1.inp -291.98859623985555 OK ( 3.02 sec) wat_nacl.inp -16.691503876219258 OK ( 2.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-4 (188 of 243) done in 20.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668711 OK ( 2.05 sec) water-cdft-1.inp 7.980507208154 OK ( 0.50 sec) water-cdft-2.inp 7.980507208154 OK ( 0.63 sec) water-cdft-3.inp 7.980507208154 OK ( 0.46 sec) water-cdft-4.inp 7.980507208154 OK ( 0.48 sec) water-cdft-5.inp 7.980507208154 OK ( 0.46 sec) water-cdft-6.inp 7.980507208154 OK ( 0.39 sec) water-cdft-9.inp 9.993315307080 OK ( 6.29 sec) water-cdft-7.inp 7.895327942825 OK ( 0.45 sec) water-cdft-8.inp 7.980463707323 OK ( 0.43 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-1 (194 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-3 (205 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 3.10 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 3.06 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 6.41 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 6.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-chi-1 (190 of 243) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-1-vib (207 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-epr-2 (206 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.17 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.16 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.19 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.21 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.22 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.18 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.81 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.73 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.78 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.73 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.44 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.67 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.66 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.27 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.72 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.84 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.71 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-10 (192 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-all-electron (208 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.72 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.99 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.90 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.84 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.61 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.86 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.65 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.80 sec) Si_tersoff_qmmm.inp -3418.06809308957509 OK ( 5.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/SE/regtest_2 (195 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-1 (209 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830622524 OK ( 0.93 sec) h2o_ot_refine_2.inp -17.09533893326592 OK ( 0.92 sec) h2o_ot_refine_diis_1.inp -17.16034285285234 OK ( 1.13 sec) h2o_ot_refine_diis_2.inp -17.13286784413786 OK ( 1.09 sec) o2_ot_refine_1.inp -31.50322326962443 OK ( 1.84 sec) o2_ot_refine_2.inp -31.29867256671147 OK ( 1.70 sec) o2_ot_refine_diis_1.inp -31.68975974949591 OK ( 1.81 sec) o2_ot_refine_diis_2.inp -31.26277230138734 OK ( 1.89 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 1.56 sec) o2_ot_refine_roks.inp -31.23722653728603 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine (193 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FARMING/regtest-1 (210 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-gauss gsscs-gsscs.inp -0.157193249321371 OK ( 0.01 sec) gss-gsscs.inp -0.178953914220066 OK ( 0.01 sec) gss-gss.inp -0.141427140569007 OK ( 0.01 sec) gss-pntcs.inp -0.166636417376163 OK ( 0.01 sec) pntcs-gsscs.inp -0.206348926910702 OK ( 0.01 sec) pntcs-pntcs.inp -0.202570939121215 OK ( 0.01 sec) pnt-gsscs.inp -0.213789292944910 OK ( 0.01 sec) pnt-gss.inp -0.191065289715061 OK ( 0.01 sec) pnt-pntcs.inp -0.206857725628395 OK ( 0.01 sec) pnt-pnt.inp -0.205901899421172 OK ( 0.01 sec) gcd.gcd.inp -0.237489897094127 OK ( 0.01 sec) gcd.pcd.inp -0.210803365501400 OK ( 0.01 sec) gc_.gcd.inp -0.195304427242750 OK ( 0.01 sec) gc_.gq_.inp -0.240496263356152 OK ( 0.01 sec) gc_.pcd.inp -0.186788602367862 OK ( 0.01 sec) g_d.g_d.inp 0.002890736790409 OK ( 0.01 sec) g_d.p_d.inp 0.001676117356686 OK ( 0.01 sec) pcd.gcd.inp -0.210803365501400 OK ( 0.01 sec) pcd.pcd.inp -0.247802765044786 OK ( 0.01 sec) pc_.gcd.inp -0.186788602367862 OK ( 0.01 sec) pc_.gq_.inp -0.212546527552354 OK ( 0.01 sec) pc_.pcd.inp -0.190337985083343 OK ( 0.01 sec) pc_.pq_.inp -0.251871329336476 OK ( 0.02 sec) p_d.g_d.inp 0.001676117356686 OK ( 0.01 sec) p_d.p_d.inp 0.003912081049702 OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-gauss (204 of 243) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012410 OK ( 7.73 sec) Li.inp -7.442887463667662 OK ( 10.05 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mp2-1 (196 of 243) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-1 (211 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796691 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196071 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862245 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653664 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584684 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178599 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126081 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165066 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555360 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093563 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139046 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773840 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146545 OK ( 0.42 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382166 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631510 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-2-erf (198 of 243) done in 13.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 1.69 sec) NO2-ROKS.inp -203.77833570926876 OK ( 3.24 sec) C-levelshift.inp -37.44694658477988 OK ( 1.98 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 5.02 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gapw-2 (197 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-9 (212 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10962552566521 OK ( 22.48 sec) C2H4_GRRM.inp -13.92453880691085 OK ( 0.40 sec) h2o_GRRM.inp 1465.675518 OK ( 3.89 sec) C2H4_frozen_GRRM.inp -13.92453880691085 OK ( 0.37 sec) h2o_frozen_GRRM.inp 872.277571 OK ( 2.67 sec) C2H4_SCINE.inp -13.13721155237887 OK ( 0.55 sec) h2o_SCINE.inp 1465.675518 OK ( 3.66 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-gpw-9 (185 of 243) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-as (215 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-11 (214 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130708 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329912 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430418 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743674 OK ( 0.30 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724425 OK ( 0.29 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301941 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991166 OK ( 0.36 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974589 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888606 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760649 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717047 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532481 OK ( 0.37 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491836 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617377 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602523 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799580 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-2-swave (200 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-1 (216 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine-3 (213 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350376127469 OK ( 1.65 sec) langevin_regions-2.inp -34.29677997265436 OK ( 1.49 sec) langevin_regions-3.inp -34.28350376127467 OK ( 1.52 sec) langevin_regions-4.inp -34.28727275621164 OK ( 1.50 sec) langevin_regions-5.inp -34.36743837328399 OK ( 2.10 sec) langevin_regions-6.inp -34.36335765695711 OK ( 2.14 sec) langevin_regions-7.inp -34.37404052082777 OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-md-lgvregion (199 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-13 (217 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615058 OK ( 2.00 sec) He+-noconstraint.inp -2.05007934458371 OK ( 0.48 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.55 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.40 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.55 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.42 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.55 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.67 sec) HeH-cdft-5.inp 0.1451730892952 OK ( 1.12 sec) HeH-cdft-6.inp 0.1451730892952 OK ( 0.87 sec) HeH-cdft-7.inp 0.1451730892952 OK ( 0.88 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.43 sec) HeH-cdft-10.inp -0.000000000000 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-2 (202 of 243) done in 15.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073641140 OK ( 13.64 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-almo-eda (203 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-3 (218 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-2 (219 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.77 sec) farming-2.inp - OK ( 0.71 sec) farming-3.inp - OK ( 0.69 sec) farming-4.inp - OK ( 0.67 sec) farming-5.inp - OK ( 0.78 sec) farming-6.inp - OK ( 0.65 sec) farming-7.inp - OK ( 0.82 sec) farming-8.inp - OK ( 0.66 sec) farming-9.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FARMING/regtest-1 (210 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-3-1 (220 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 3.41 sec) G87_2.inp -0.145433971013E+01 OK ( 3.30 sec) G96.inp -0.136974966200E+01 OK ( 3.10 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 3.04 sec) water.inp -0.217671791223E-04 OK ( 0.98 sec) water_vel.inp 0.326955141887E-03 OK ( 1.01 sec) water_2.inp 0.210987116850E-02 OK ( 1.09 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-8 (201 of 243) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mom-1 (221 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.51 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.56 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.49 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.55 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.37 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.28 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.39 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.34 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.43 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-9 (212 of 243) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.31 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.26 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.41 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.29 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.38 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.38 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-11 (214 of 243) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377880861 OK ( 2.32 sec) wfn_ex2.inp -636.12635360967965 OK ( 2.11 sec) wfn_ex3.inp -636.12635356503517 OK ( 2.25 sec) wfn_ex4.inp -636.12635359101205 OK ( 2.34 sec) H2O-4.inp -636.04298707530131 OK ( 3.47 sec) LiH.inp 1.045281E+01 OK ( 1.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-3 (205 of 243) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-3 (223 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715681654 OK ( 0.43 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715681653 OK ( 0.44 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200231913 OK ( 0.80 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200231914 OK ( 0.81 sec) h2o_ot_refine_3.inp -17.08884672062652 OK ( 0.31 sec) h2o_ot_refine_4.inp -17.11857283462034 OK ( 0.28 sec) o2_ot_refine_3.inp -31.60858514412411 OK ( 0.62 sec) o2_ot_refine_4.inp -31.58768162894826 OK ( 0.51 sec) h2o_ot_precond_1.inp -16.05766867320427 OK ( 0.15 sec) h2o_ot_precond_2.inp -16.06790080245653 OK ( 0.17 sec) h2o_ot_precond_3.inp -16.02559849773785 OK ( 0.18 sec) h2o_ot_precond_4.inp -15.85782186381702 OK ( 0.16 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-refine-3 (213 of 243) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/optimize_input/regtest-1 (224 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 2.10 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 2.76 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 7.31 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-all-electron (208 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-1 (222 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 7.30 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.53 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.74 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-epr-2 (206 of 243) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-properties/resp (226 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-2 (227 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-spin-spin-1 (225 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564988 OK ( 1.90 sec) H2plus-rtp-1.inp -0.52809706564988 OK ( 0.86 sec) H2-rtp.inp -0.90223968349591 OK ( 1.10 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.29 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 1.18 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.69 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-rtp-1 (216 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-1 (228 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088573 OK ( 2.99 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 3.24 sec) H2O-hybrid-pbe0.inp -76.31995335312665 OK ( 3.18 sec) H2O-hybrid-b3lyp.inp -76.37338940401855 OK ( 3.23 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-hybrid-1 (209 of 243) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-field (229 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760515E+03 OK ( 0.42 sec) driver-restart.inp 0.1076965059321603E+03 OK ( 0.71 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/optimize_input/regtest-1 (224 of 243) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-3 (230 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-13 pc-222.inp -0.105177118522E+02 OK ( 7.84 sec) check_ex_14.inp 0.005020140884419 OK ( 0.06 sec) test_ex_14.inp 0.005020140884419 OK ( 0.07 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.07 sec) H2O2_auto_excl.inp 1.344430914415782 OK ( 0.01 sec) H2O2_topo_excl.inp 1.351188670996930 OK ( 0.01 sec) SF6_auto_excl.inp 0.036554090374405 OK ( 0.01 sec) SF6_topo_excl.inp 0.050504879801888 OK ( 0.02 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-13 (217 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-optbas (231 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-as h2o.inp -17.12434837099558 OK ( 2.27 sec) be.inp -14.49107600944466 OK ( 9.90 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-as (215 of 243) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-linearscaling (232 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-field efield.inp - OK ( 0.17 sec) dfield.inp - OK ( 0.11 sec) efield_md.inp 0.374760458659E-02 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/Fist/regtest-field (229 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 1.27 sec) 2gly_DIIS-NEB.inp -2.62726002522031 OK ( 1.44 sec) 2gly_DIIS-SD-NEB.inp -0.92697352460280 OK ( 0.84 sec) 2gly_DIIS-SD-2.inp -1.06490775790868 OK ( 1.25 sec) 2gly_DIIS-DNEB.inp -1.91989337360326 OK ( 1.31 sec) 2gly_DIIS-SM.inp 1.75820641299428 OK ( 1.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-2 (219 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SWARM/regtest-glbopt-1 (233 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555827 OK ( 0.38 sec) H-0.inp -0.319258384771667 OK ( 0.08 sec) H2-0.inp -0.993280881213762 OK ( 0.16 sec) H2.inp -0.037305167769230 OK ( 0.14 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.65 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SE/regtest-3-1 (228 of 243) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/TAMC/regtest (234 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS (235 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 1.01 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.56 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.60 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.59 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-pao-3 (223 of 243) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 5.49 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.94 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-3 (218 of 243) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-3 (236 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524416963 OK ( 0.91 sec) h2o_pbe_mom_s1.inp -16.95846444424902 OK ( 0.79 sec) h2o_pbe_mom_s2.inp -16.85959056542187 OK ( 0.92 sec) h2o_pbe_mom_s3.inp -16.81975343064440 OK ( 0.84 sec) h2o_pbe_t1.inp -16.96729857609426 OK ( 1.00 sec) h2o_pbe_mom_t2.inp -16.87080862223539 OK ( 0.77 sec) h2o_pbe_mom_t3.inp -16.82720533369757 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-mom-1 (221 of 243) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lsroks (237 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-lrigpw (238 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775115 OK ( 1.16 sec) 2gly_CI-NEB.inp -0.18925537289846 OK ( 1.22 sec) 2gly_EB-NEB.inp 49.32408422891560 OK ( 1.15 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 1.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-1 (222 of 243) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615057 OK ( 1.91 sec) HeH-cdft-state-1.inp 0.048406444567 OK ( 2.35 sec) HeH-cdft-state-2-reversed.inp -1.819391902440 OK ( 2.54 sec) HeH-mixed-cdft-reversed-1.inp 616.641603574776 OK ( 0.68 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-cdft-3-1 (220 of 243) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-2 (239 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-fftw (240 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.68 sec) w3-filter.inp -51.14051793380902 OK ( 0.87 sec) w3-filter-2.inp -78.30555080270771 OK ( 0.42 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-linearscaling (232 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.64 sec) CH3OH_periodic.inp 2.456029 OK ( 0.51 sec) graphite.inp -1.073313 OK ( 1.47 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.48 sec) graphite_REPEAT.inp 0.006058 OK ( 1.41 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-properties/resp (226 of 243) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-libxc (241 of 243) Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sto (242 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.009948 OK ( 1.39 sec) H2O-VIB-MS-INT-2.inp 0.009948 OK ( 1.60 sec) vib-mixed.inp 2160.694012 OK ( 3.18 sec) dip-mixed.inp -17.248506334900618 OK ( 0.84 sec) vib-int-mixed.inp 2284.491113 OK ( 12.56 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-ot-1-vib (207 of 243) done in 22.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-libxc C_tpss_libxc.inp -37.642908568791 OK ( 0.38 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/ATOM/regtest-libxc (241 of 243) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-4 (243 of 243) >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 1.03 sec) 2gly_IT-NEB-res.inp 0.38518828458657 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/NEB/regtest-3 (236 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 5.60 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 5.58 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 5.75 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-1 (211 of 243) done in 19.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.37 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.22 sec) LJ10_mincrawl_1.inp -0.28421939E-01 OK ( 2.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/SWARM/regtest-glbopt-1 (233 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026096180 OK ( 1.67 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QMMM/QS/regtest-lrigpw (238 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-fftw H2-big-1.inp -28.149134409271145 OK ( 1.26 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-fftw (240 of 243) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.96 sec) ch4-gapw-issc-2.inp 0.1124123675275530E+01 OK ( 0.97 sec) no-gapw-issc-1.inp 0.2411285287363943E+03 OK ( 1.11 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.44 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.91 sec) he-polar-1.inp 0.136258E+02 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-spin-spin-1 (225 of 243) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lsroks O2.inp -31.43642997434283 OK ( 2.52 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-lsroks (237 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/TAMC/regtest dimer.inp -31.336010793176762 OK ( 4.44 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/TAMC/regtest (234 of 243) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845320 OK ( 1.15 sec) opt-1.inp -.46916008E+03 OK ( 4.45 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-optbas (231 of 243) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 3.58 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 2.21 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-3 (230 of 243) done in 7.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 3.18 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/FE/regtest-2 (239 of 243) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 7.28 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.93 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-nmr-2 (227 of 243) done in 10.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sto H2O_t1.inp -75.65968909944267 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-sto (242 of 243) done in 5.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS C.inp -5.33863059845551 OK ( 5.98 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS (235 of 243) done in 8.00 sec >>> /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705902117 OK ( 0.84 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705902110 OK ( 0.68 sec) H2O-dft-ls-PROOT3.inp -17.031737715849747 OK ( 0.65 sec) H2O-dft-ls-PROOT4.inp -17.031737702667691 OK ( 0.62 sec) H2O-dft-ls-PROOT5.inp -17.031737600341973 OK ( 0.62 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706145989 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706145989 OK ( 0.61 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706145989 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706145918 OK ( 0.60 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706152434 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/tests/QS/regtest-dm-ls-scf-4 (243 of 243) done in 9.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/ssmp/TEST-local-ssmp-2020-01-17_11-32-57 regtesting location last dir: /workspace/cp2k/regtesting/local/ssmp/LAST-local-ssmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=103.81, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=37.208, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=26.3308, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=16.45, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=10.982, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=5.52, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3249 Number of NEW tests 0 Total number of tests 3249 GREPME 0 0 3249 0 3249 X Summary: correct: 3249 / 3249; 22min Status: OK -------------------------------------------------------------------------- Regtest took 1305.00 seconds. -------------------------------------------------------------------------- Fri Jan 17 11:54:41 UTC 2020 *************************** testing ended ******************************** EndDate: 2020-01-17 11:54:41+00:00