StartDate: 2021-07-28 20:17:00+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info Trying to pull image cp2k-toolchain-openmpi... image not found. #################### Building Image cp2k-toolchain-openmpi #################### Dockerfile: /tools/toolchain/Dockerfile Build-Args: LIBINT_LMAX=4 MPI_MODE=openmpi Sending build context to Docker daemon 512.5kB Step 1/33 : ARG BASE_IMAGE=ubuntu:20.04 Step 2/33 : FROM ${BASE_IMAGE} 20.04: Pulling from library/ubuntu 16ec32c2132b: Pulling fs layer 16ec32c2132b: Download complete 16ec32c2132b: Pull complete Digest: sha256:82becede498899ec668628e7cb0ad87b6e1c371cb8a1e597d83a47fac21d6af3 Status: Downloaded newer image for ubuntu:20.04 ---> 1318b700e415 Step 3/33 : ARG MPI_MODE=mpich ---> Running in 2fbd4cdb28c8 Removing intermediate container 2fbd4cdb28c8 ---> 00a4f16f3aac Step 4/33 : ARG LIBINT_LMAX=5 ---> Running in 7906d0ab9abb Removing intermediate container 7906d0ab9abb ---> 40bdb0565d45 Step 5/33 : ARG BASE_IMAGE ---> Running in fb36157d5685 Removing intermediate container fb36157d5685 ---> ca91e3603228 Step 6/33 : USER root ---> Running in 8fbe317d7862 Removing intermediate container 8fbe317d7862 ---> 20db3c2c7889 Step 7/33 : COPY ./install_requirements*.sh ./ ---> 0077f66c786b Step 8/33 : RUN ./install_requirements.sh ${BASE_IMAGE} ---> Running in 0642edeb720e Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libssl1.1:amd64. 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Preparing to unpack .../90-libtool-bin_2.4.6-14_amd64.deb ... Unpacking libtool-bin (2.4.6-14) ... Selecting previously unselected package make. Preparing to unpack .../91-make_4.2.1-1.2_amd64.deb ... Unpacking make (4.2.1-1.2) ... Selecting previously unselected package patch. Preparing to unpack .../92-patch_2.7.6-6_amd64.deb ... Unpacking patch (2.7.6-6) ... Selecting previously unselected package pkg-config. Preparing to unpack .../93-pkg-config_0.29.1-0ubuntu4_amd64.deb ... Unpacking pkg-config (0.29.1-0ubuntu4) ... Selecting previously unselected package unzip. Preparing to unpack .../94-unzip_6.0-25ubuntu1_amd64.deb ... Unpacking unzip (6.0-25ubuntu1) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../95-zlib1g-dev_1%3a1.2.11.dfsg-2ubuntu1.2_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu1.2) ... Setting up libkeyutils1:amd64 (1.6-6ubuntu1) ... Setting up libpsl5:amd64 (0.21.0-1ubuntu1) ... Setting up perl-modules-5.30 (5.30.0-9ubuntu0.2) ... Setting up mime-support (3.64ubuntu1) ... Setting up wget (1.20.3-1ubuntu1) ... Setting up libmagic-mgc (1:5.38-4) ... Setting up libgc1c2:amd64 (1:7.6.4-0.4ubuntu1) ... Setting up libglib2.0-0:amd64 (2.64.6-1~ubuntu20.04.4) ... No schema files found: doing nothing. Setting up unzip (6.0-25ubuntu1) ... Setting up libbrotli1:amd64 (1.0.7-6ubuntu0.1) ... Setting up libsqlite3-0:amd64 (3.31.1-4ubuntu0.2) ... Setting up binutils-common:amd64 (2.34-6ubuntu1.1) ... Setting up libnghttp2-14:amd64 (1.40.0-1build1) ... Setting up libmagic1:amd64 (1:5.38-4) ... Setting up less (551-1ubuntu0.1) ... Setting up linux-libc-dev:amd64 (5.4.0-80.90) ... Setting up libctf-nobfd0:amd64 (2.34-6ubuntu1.1) ... Setting up file (1:5.38-4) ... Setting up libgomp1:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libopts25:amd64 (1:5.18.16-3) ... Setting up libldap-common (2.4.49+dfsg-2ubuntu1.8) ... Setting up xxd (2:8.1.2269-1ubuntu5) ... Setting up libkrb5support0:amd64 (1.17-6ubuntu4.1) ... Setting up libsasl2-modules-db:amd64 (2.1.27+dfsg-2) ... Setting up tzdata (2021a-0ubuntu0.20.04) ... Current default time zone: 'Etc/UTC' Local time is now: Wed Jul 28 20:19:04 UTC 2021. Universal Time is now: Wed Jul 28 20:19:04 UTC 2021. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up autotools-dev (20180224.1) ... Setting up make (4.2.1-1.2) ... Setting up libmpfr6:amd64 (4.0.2-1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build1) ... Setting up libsigsegv2:amd64 (2.12-2) ... Setting up libquadmath0:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libmpc3:amd64 (1.1.0-1) ... Setting up libatomic1:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up patch (2.7.6-6) ... Setting up libk5crypto3:amd64 (1.17-6ubuntu4.1) ... Setting up libltdl7:amd64 (2.4.6-14) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg-2) ... Setting up libroken18-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up libubsan1:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up nano (4.8-1ubuntu1) ... 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 libcrypt-dev:amd64 (1:4.4.10-10ubuntu4) ... Setting up git-man (1:2.25.1-1ubuntu3.1) ... Setting up libisl22:amd64 (0.22.1-1) ... Setting up libkrb5-3:amd64 (1.17-6ubuntu4.1) ... Setting up libmpdec2:amd64 (2.4.2-3) ... Setting up libbinutils:amd64 (2.34-6ubuntu1.1) ... Setting up libc-dev-bin (2.31-0ubuntu9.2) ... Setting up openssl (1.1.1f-1ubuntu2.4) ... Setting up readline-common (8.0-4) ... Setting up libcc1-0:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up liblsan0:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libitm1:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libheimbase1-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up libgdbm6:amd64 (1.18.1-5) ... Setting up gcc-9-base:amd64 (9.3.0-17ubuntu1~20.04) ... Setting up libtsan0:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libctf0:amd64 (2.34-6ubuntu1.1) ... Setting up libopts25-dev:amd64 (1:5.18.16-3) ... Setting up libicu66:amd64 (66.1-2ubuntu2) ... Setting up libasn1-8-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up libreadline8:amd64 (8.0-4) ... Setting up m4 (1.4.18-4) ... Setting up libhcrypto4-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up ca-certificates (20210119~20.04.1) ... Updating certificates in /etc/ssl/certs... 129 added, 0 removed; done. Setting up libasan5:amd64 (9.3.0-17ubuntu1~20.04) ... Setting up libwind0-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up libgssapi-krb5-2:amd64 (1.17-6ubuntu4.1) ... Setting up libgdbm-compat4:amd64 (1.18.1-5) ... Setting up libssh-4:amd64 (0.9.3-2ubuntu2.1) ... Setting up cpp-9 (9.3.0-17ubuntu1~20.04) ... Setting up libperl5.30:amd64 (5.30.0-9ubuntu0.2) ... Setting up libc6-dev:amd64 (2.31-0ubuntu9.2) ... Setting up libpython3.8-stdlib:amd64 (3.8.10-0ubuntu1~20.04) ... Setting up python3.8 (3.8.10-0ubuntu1~20.04) ... Setting up libxml2:amd64 (2.9.10+dfsg-5ubuntu0.20.04.1) ... Setting up guile-2.2-libs:amd64 (2.2.7+1-4) ... Setting up libpython3-stdlib:amd64 (3.8.2-0ubuntu2) ... Setting up binutils-x86-64-linux-gnu (2.34-6ubuntu1.1) ... Setting up libhx509-5-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up python3 (3.8.2-0ubuntu2) ... Setting up binutils (2.34-6ubuntu1.1) ... Setting up libgcc-9-dev:amd64 (9.3.0-17ubuntu1~20.04) ... Setting up perl (5.30.0-9ubuntu0.2) ... Setting up libdpkg-perl (1.19.7ubuntu3) ... Setting up autoconf (2.69-11.1) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu1.2) ... Setting up cpp (4:9.3.0-1ubuntu2) ... Setting up libkrb5-26-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up automake (1:1.16.1-4ubuntu6) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist Setting up gcc-9 (9.3.0-17ubuntu1~20.04) ... Setting up libstdc++-9-dev:amd64 (9.3.0-17ubuntu1~20.04) ... Setting up libtool (2.4.6-14) ... Setting up libheimntlm0-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up gcc (4:9.3.0-1ubuntu2) ... Setting up autogen (1:5.18.16-3) ... Setting up liberror-perl (0.17029-1) ... Setting up libgssapi3-heimdal:amd64 (7.7.0+dfsg-1ubuntu1) ... Setting up pkg-config (0.29.1-0ubuntu4) ... Setting up g++-9 (9.3.0-17ubuntu1~20.04) ... Setting up g++ (4:9.3.0-1ubuntu2) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) doesn't exist Setting up libtool-bin (2.4.6-14) ... Setting up libldap-2.4-2:amd64 (2.4.49+dfsg-2ubuntu1.8) ... Setting up libcurl3-gnutls:amd64 (7.68.0-1ubuntu2.6) ... Setting up git (1:2.25.1-1ubuntu3.1) ... Processing triggers for libc-bin (2.31-0ubuntu9.2) ... Processing triggers for ca-certificates (20210119~20.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container 0642edeb720e ---> b39eb4e0626b Step 9/33 : WORKDIR /opt/cp2k-toolchain ---> Running in 7688a54860f2 Removing intermediate container 7688a54860f2 ---> 270bbe3bd86a Step 10/33 : RUN mkdir scripts ---> Running in ce36dc20cc84 Removing intermediate container ce36dc20cc84 ---> a0174394b462 Step 11/33 : COPY ./scripts/VERSION ./scripts/parse_if.py ./scripts/tool_kit.sh ./scripts/common_vars.sh ./scripts/signal_trap.sh ./scripts/get_openblas_arch.sh ./scripts/ ---> 7cf78df6c170 Step 12/33 : COPY ./install_cp2k_toolchain.sh . ---> 538251861526 Step 13/33 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=${MPI_MODE} --libint-lmax=${LIBINT_LMAX} --dry-run ---> Running in 0216fabead03 WARNING: (./install_cp2k_toolchain.sh, line 329) No MPI installation detected on your system. Ignore this message if you are using Cray Linux Environment You have chosen to install GCC, therefore MPI libraries will have to be installed too Compiling with 32 processes. Wrote only configuration files (--dry-run). Removing intermediate container 0216fabead03 ---> 081664a9fbe7 Step 14/33 : COPY ./scripts/stage0/ ./scripts/stage0/ ---> 354f071714db Step 15/33 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 23eb17ab19d6 ==================== Installing GCC ==================== gcc-10.2.0.tar.gz: OK Checksum of gcc-10.2.0.tar.gz Ok Installing GCC from scratch into /opt/cp2k-toolchain/install/gcc-10.2.0 patching file libcpp/init.c Hunk #1 succeeded at 401 (offset 1 line). patching file libcpp/traditional.c Hunk #1 succeeded at 326 (offset -4 lines). Step gcc took 896.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.10.tar.gz: OK Checksum of OpenBLAS-0.3.10.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.20.5.tar.gz: OK Checksum of cmake-3.20.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.20.5 Step cmake took 275.00 seconds. Removing intermediate container 23eb17ab19d6 ---> bbdddffc49ad Step 16/33 : COPY ./scripts/stage1/ ./scripts/stage1/ ---> 7cc4d74d6c5d Step 17/33 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in dd245ae44429 ==================== Installing OpenMPI ==================== openmpi-4.1.1.tar.gz: OK Checksum of openmpi-4.1.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openmpi-4.1.1 Step openmpi took 457.00 seconds. Removing intermediate container dd245ae44429 ---> 3e5ce4704861 Step 18/33 : COPY ./scripts/stage2/ ./scripts/stage2/ ---> 0cb207d1d322 Step 19/33 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 5db9b7ee5046 ==================== Installing OpenBLAS ==================== OpenBLAS-0.3.10.tar.gz: OK Checksum of OpenBLAS-0.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.10 Step openblas took 117.00 seconds. Removing intermediate container 5db9b7ee5046 ---> 7dab2aba49bc Step 20/33 : COPY ./scripts/stage3/ ./scripts/stage3/ ---> 67829a199d06 Step 21/33 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 2a7f42692eff ==================== Installing FFTW ==================== fftw-3.3.8.tar.gz: OK Checksum of fftw-3.3.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.8 Step fftw took 78.00 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 305.00 seconds. ==================== Installing LIBXC ==================== libxc-5.1.5.tar.gz: OK Checksum of libxc-5.1.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.1.5 Step libxc took 96.00 seconds. Removing intermediate container 2a7f42692eff ---> 7fc51fee4373 Step 22/33 : COPY ./scripts/stage4/ ./scripts/stage4/ ---> 3f6e0d99ec27 Step 23/33 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 42df4f73ea4c ==================== Installing libsmm ==================== Searching for an optimised libsmm binary from CP2K website No optimised binary found ... Searching for a generic libsmm binary from CP2K website A generic libsmm libsmm_dnn_x86_64-latest.a is available. Consider building and contributing to CP2K an optimized libsmm for your x86_64 skylakex using the toolkit in tools/build_libsmm provided in cp2k package libsmm_dnn_x86_64-latest.a: OK Checksum of libsmm_dnn_x86_64-latest.a Ok Step libsmm took 3.00 seconds. ==================== Installing Libxsmm ==================== libxsmm-1.16.1.tar.gz: OK Checksum of libxsmm-1.16.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.16.1 Step libxsmm took 19.00 seconds. ==================== Installing ScaLAPACK ==================== scalapack-2.1.0.tgz: OK Checksum of scalapack-2.1.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.1.0 Step scalapack took 48.00 seconds. ==================== Installing COSMA ==================== COSMA-v2.5.0.tar.gz: OK Checksum of COSMA-v2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.5.0 Step cosma took 26.00 seconds. Removing intermediate container 42df4f73ea4c ---> c1e06f551611 Step 24/33 : COPY ./scripts/stage5/ ./scripts/stage5/ ---> 99527b4334d8 Step 25/33 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 6f83fe6b2f58 ==================== Installing ELPA ==================== elpa-2021.05.001.tar.gz: OK Checksum of elpa-2021.05.001.tar.gz Ok patching file nvcc_wrap Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.05.001/cpu Step elpa took 247.00 seconds. ==================== Installing PT-Scotch ==================== scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scotch-6.0.0 Step ptscotch took 8.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/superlu_dist-6.1.0 Step superlu took 11.00 seconds. ==================== Installing PEXSI ==================== pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pexsi-1.2.0 Step pexsi took 85.00 seconds. Removing intermediate container 6f83fe6b2f58 ---> 56d07afa66c7 Step 26/33 : COPY ./scripts/stage6/ ./scripts/stage6/ ---> 3ede349ff58e Step 27/33 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in ff3f68e04075 ==================== Installing QUIP ==================== QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz: OK Checksum of QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd Step quip took 331.00 seconds. ==================== Installing gsl ==================== gsl-2.6.tar.gz: OK Checksum of gsl-2.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.6 Step gsl took 63.00 seconds. ==================== Installing PLUMED ==================== plumed-2.6.2.tgz: OK Checksum of plumed-2.6.2.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.6.2 Step plumed took 83.00 seconds. Removing intermediate container ff3f68e04075 ---> 82ac80ce4a68 Step 28/33 : COPY ./scripts/stage7/ ./scripts/stage7/ ---> 8e080eaf4a14 Step 29/33 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 7bd8cd7d9419 ==================== Installing hdf5 ==================== hdf5-1.12.0.tar.bz2: OK Checksum of hdf5-1.12.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.12.0 Step hdf5 took 140.00 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 16.00 seconds. ==================== Installing spglib ==================== spglib-1.16.0.tar.gz: OK Checksum of spglib-1.16.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.0 Step spglib took 8.00 seconds. ==================== Installing libvori ==================== libvori-210412.tar.gz: OK Checksum of libvori-210412.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-210412 Step libvori took 26.00 seconds. Removing intermediate container 7bd8cd7d9419 ---> 2d3dc218a8d1 Step 30/33 : COPY ./scripts/stage8/ ./scripts/stage8/ ---> eda8bf66aba3 Step 31/33 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 16dfb9b0d1c0 ==================== Installing spfft ==================== SpFFT-1.0.3.tar.gz: OK Checksum of SpFFT-1.0.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.3 Step spfft took 8.00 seconds. ==================== Installing spla ==================== SpLA-1.4.0.tar.gz: OK Checksum of SpLA-1.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.4.0 Step spla took 8.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.2.5.tar.gz: OK Checksum of SIRIUS-7.2.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.2.5 Step sirius took 130.00 seconds. Removing intermediate container 16dfb9b0d1c0 ---> 113f03c42770 Step 32/33 : COPY ./scripts/arch_base.tmpl ./scripts/generate_arch_files.sh ./scripts/ ---> 2e37b4633f5b Step 33/33 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 3491710b2d91 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for 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 3491710b2d91 ---> aa937b479b1b Successfully built aa937b479b1b Successfully tagged gcr.io/cp2k-org-project/img_cp2k-toolchain-openmpi-arch-b51:gittree-64619e9-buildargs-c7d4c98 Pushing image cp2k-toolchain-openmpi... done. Trying to pull image cp2k-openmpi-psmp... image not found. #################### Building Image cp2k-openmpi-psmp #################### Dockerfile: /tools/docker/Dockerfile.test_psmp Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-openmpi-arch-b51:gittree-64619e9-buildargs-c7d4c98 Sending build context to Docker daemon 73.73kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> aa937b479b1b Step 3/9 : WORKDIR /workspace ---> Running in 6f3996c5fbc3 Removing intermediate container 6f3996c5fbc3 ---> ac68612170b8 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 14ec60d27cbf Step 5/9 : RUN ./install_basics.sh ---> Running in 691af558cfb7 Installing Ubuntu packages... 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 ... 14724 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... done. Cloning cp2k repository... done. Removing intermediate container 691af558cfb7 ---> 8098b95b876f Step 6/9 : COPY ./scripts/install_regtest.sh . ---> 77de9ed329bb Step 7/9 : RUN ./install_regtest.sh local psmp ---> Running in e8ad493f0db1 './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_static.psmp' -> '/opt/cp2k-toolchain/install/arch/local_static.psmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container e8ad493f0db1 ---> 0ecf58ec00bb Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_regtest.sh ./ ---> b4bf3ad6bfe3 Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_regtest.sh", "local", "psmp"] ---> Running in 48a6b5414f90 Removing intermediate container 48a6b5414f90 ---> 958899dc1c44 Successfully built 958899dc1c44 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-openmpi-psmp-arch-b51:gittree-731eb6e-buildargs-6fd8e67 Pushing image cp2k-openmpi-psmp... done. #################### Running Image cp2k-openmpi-psmp #################### ========== Fetching Git Commit ========== CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info ========== Running Test ========== Compiling cp2k... done. Checking benchmarks... Found 58 input files and 0 errors. ========== Running Regtests ========== Discovering programs ... cd /workspace/cp2k/regtesting/local/psmp; /workspace/cp2k/tools/regtesting/do_regtest -quick -arch local -version psmp -cp2kdir ../../../ -mpiexec 'mpiexec --bind-to none --allow-run-as-root' *************************** testing started ****************************** started on Wed Jul 28 21:35:48 UTC 2021 configuration: local-psmp regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp ---------------------------- Settings ------------------------------------ maxtasks = 32 numprocs = 2 OMP_NUM_THREADS = 2 cp2k_run_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 cp2k_run_postfix = cp2k_prefix = mpiexec --bind-to none --allow-run-as-root -np 2 /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp cp2k_postfix = cp2k_version = psmp dir_triplet = local job_max_time = 400 leakcheck = NO doretest = no nobuild = build quick = quick shard = 1 / 1 skiptest = noskiptest do_unit_test = yes farming = no maxbuildtasks = 32 mem_limit = unlimited --------------------------- GIT ------------------------------------------ CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 Commmit SHA of submodule in tools/prettify/fprettify: 2b2801bf91dd651c417c232bb891d407bf81085c Commmit SHA of submodule in exts/dbcsr: 46cd0928465ee6bf21d82e5aac0a1970dcb54501 Commmit SHA of submodule in exts/dbcsr/modules/tools/build_utils/fypp: 7895a7efb7d2f07dc284cece6cc9474297b8dc55 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitAuthorEmail: ole.schuett@cp2k.org CommitSubject: Offload: Add timing ranges and mem_info --------------------------- 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 16777216 16777216 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 115520 115520 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- Preparations --------------------------------- Quick testing, no realclean --------------------------- ARCH-file ------------------------------------ CC = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc CXX = /opt/cp2k-toolchain/install/gcc-10.2.0/bin/g++ AR = ar -r FC = mpif90 LD = mpif90 # DFLAGS = -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__HAS_smm_dnn -D__SCALAPACK -D__COSMA -D__ELPA -D__LIBPEXSI -D__QUIP -D__GSL -D__PLUMED2 -D__HDF5 -D__LIBVDWXC -D__SPGLIB -D__LIBVORI -D__SPFFT -D__SPLA -D__SIRIUS # 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 -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only # FCDEBFLAGS = -fbacktrace -ffree-form -fimplicit-none -std=f2008 CFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.1.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.5/include -std=c11 -Wall -Wextra -Werror $(DFLAGS) FCFLAGS = -march=native -mtune=native -fno-omit-frame-pointer -g -O3 -funroll-loops $(PROFOPT) -fopenmp -I'/opt/cp2k-toolchain/install/openmpi-4.1.1/include' -I'/opt/cp2k-toolchain/install/openblas-0.3.10/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.8/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/include' -I'/opt/cp2k-toolchain/install/libxc-5.1.5/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.16.1/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.0/include' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/include/elpa_openmp-2021.05.001/elpa' -I'/opt/cp2k-toolchain/install/scotch-6.0.0/include' -I'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/include' -I'/opt/cp2k-toolchain/install/pexsi-1.2.0/include' -I'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/include' -I'/opt/cp2k-toolchain/install/gsl-2.6/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/libvdwxc-0.4.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.0/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.3/include' -I'/opt/cp2k-toolchain/install/SpLA-1.4.0/include' -I/opt/cp2k-toolchain/install/sirius-7.2.5/include $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openmpi-4.1.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openmpi-4.1.1/lib' -L'/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.10/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.8/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-4/lib' -L'/opt/cp2k-toolchain/install/libxc-5.1.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.1.5/lib' -L'/opt/cp2k-toolchain/install/libsmm/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libsmm/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.16.1/lib' -L'/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scalapack-2.1.0/lib' -L'/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.0/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.05.001/cpu/lib' -L'/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/scotch-6.0.0/lib' -L'/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/superlu_dist-6.1.0/lib' -L'/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/pexsi-1.2.0/lib' -L'/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd/lib' -L'/opt/cp2k-toolchain/install/gsl-2.6/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.6/lib' -L'/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/plumed-2.6.2/lib' -L'/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/hdf5-1.12.0/lib' -L'/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvdwxc-0.4.0/lib' -L'/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.0/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.3/lib' -L'/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.4.0/lib' -L'/opt/cp2k-toolchain/install/sirius-7.2.5/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.2.5/lib' LIBS = -lsirius -lspla -lspfft -lsymspg -lvdwxc -lhdf5 -lhdf5_hl -lz -lplumed -ldl -lstdc++ -lz -ldl -lgsl -lgslcblas -lquip_core -latoms -lFoX_sax -lFoX_common -lFoX_utils -lFoX_fsys -lpexsi -lsuperlu_dist -lptscotchparmetis -lptscotch -lptscotcherr -lscotchmetis -lscotch -lscotcherr -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lsmm_dnn -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpi -lopenblas -lvori -lstdc++ -lstdc++ # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- =========== FC (psmp) =========== mpif90 --version GNU Fortran (GCC) 10.2.0 Copyright (C) 2020 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 (psmp) =========== /opt/cp2k-toolchain/install/gcc-10.2.0/bin/gcc --version gcc (GCC) 10.2.0 Copyright (C) 2020 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 (psmp) =========== ar V GNU ar (GNU Binutils for Ubuntu) 2.34 Copyright (C) 2020 Free Software Foundation, Inc. This program is free software; you may redistribute it under the terms of the GNU General Public License version 3 or (at your option) any later version. This program has absolutely no warranty. ========== Make (psmp) ========== make --version GNU Make 4.2.1 Built for x86_64-pc-linux-gnu Copyright (C) 1988-2016 Free Software Foundation, Inc. License GPLv3+: GNU GPL version 3 or later This is free software: you are free to change and redistribute it. There is NO WARRANTY, to the extent permitted by law. ========= Python (psmp) ========= /usr/bin/env python3 --version Python 3.8.10 ----------------------- External Modules --------------------------------- DBCSR Version: 2.1.0 (2020-12-09) ---------------------------- Modules ------------------------------------- Module system not installed. ------------------------ compiling cp2k ---------------------------------- make -j 32 ARCH=local VERSION=psmp (make output is written to /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/make.out) make -j 32 ARCH=local VERSION=psmp went fine (0 warnings) ------------------------ regtesting cp2k --------------------------------- ------------------------- dynamic libraries linked ----------------------- ldd /workspace/cp2k/regtesting/local/psmp/../../..//exe/local/cp2k.psmp : linux-vdso.so.1 (0x00007fff1a5bd000) libz.so.1 => /lib/x86_64-linux-gnu/libz.so.1 (0x00007f185f534000) libdl.so.2 => /lib/x86_64-linux-gnu/libdl.so.2 (0x00007f185f52e000) libstdc++.so.6 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libstdc++.so.6 (0x00007f185f359000) libpthread.so.0 => /lib/x86_64-linux-gnu/libpthread.so.0 (0x00007f185f336000) libmpi.so.40 => /opt/cp2k-toolchain/install/openmpi-4.1.1/lib/libmpi.so.40 (0x00007f185f21f000) libopenblas.so.0 => /opt/cp2k-toolchain/install/openblas-0.3.10/lib/libopenblas.so.0 (0x00007f185e67d000) libmpi_usempif08.so.40 => /opt/cp2k-toolchain/install/openmpi-4.1.1/lib/libmpi_usempif08.so.40 (0x00007f185e643000) libmpi_usempi_ignore_tkr.so.40 => /opt/cp2k-toolchain/install/openmpi-4.1.1/lib/libmpi_usempi_ignore_tkr.so.40 (0x00007f185e636000) libmpi_mpifh.so.40 => /opt/cp2k-toolchain/install/openmpi-4.1.1/lib/libmpi_mpifh.so.40 (0x00007f185e5cc000) libgfortran.so.5 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgfortran.so.5 (0x00007f185e313000) libm.so.6 => /lib/x86_64-linux-gnu/libm.so.6 (0x00007f185e1c4000) libmvec.so.1 => /lib/x86_64-linux-gnu/libmvec.so.1 (0x00007f185e198000) libgomp.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgomp.so.1 (0x00007f185e155000) libgcc_s.so.1 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libgcc_s.so.1 (0x00007f185e13b000) libquadmath.so.0 => /opt/cp2k-toolchain/install/gcc-10.2.0/lib64/libquadmath.so.0 (0x00007f185e0f2000) libc.so.6 => /lib/x86_64-linux-gnu/libc.so.6 (0x00007f185df00000) /lib64/ld-linux-x86-64.so.2 (0x00007f185f558000) libopen-rte.so.40 => /opt/cp2k-toolchain/install/openmpi-4.1.1/lib/libopen-rte.so.40 (0x00007f185de49000) libopen-orted-mpir.so => /opt/cp2k-toolchain/install/openmpi-4.1.1/lib/libopen-orted-mpir.so (0x00007f185de44000) libopen-pal.so.40 => /opt/cp2k-toolchain/install/openmpi-4.1.1/lib/libopen-pal.so.40 (0x00007f185dd49000) librt.so.1 => /lib/x86_64-linux-gnu/librt.so.1 (0x00007f185dd3e000) libutil.so.1 => /lib/x86_64-linux-gnu/libutil.so.1 (0x00007f185dd39000) -------------------------------------------------------------------------- Copying tests into working directory ... Inside Docker, using normal copy ... done! CP2K supports: cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosma quip smm_dnn smm xsmm plumed2 spglib sirius libvori libbqb Skipping QS/regtest-rma : missing required feature : mpiranks==4 Skipping QS/regtest-rma-3D : missing required feature : mpiranks==8 Skipping TMC/regtest_ana_on_the_fly : missing required feature : mpiranks>2 Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/test/UNIT/parallel_rng_types_unittest (1 of 275) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/test/UNIT/memory_utilities_unittest (2 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/UNIT/memory_utilities_unittest memory_utilities_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/UNIT/memory_utilities_unittest (2 of 275) done in 1.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/UNIT/parallel_rng_types_unittest parallel_rng_types_unittest - OK ( 1.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/UNIT/parallel_rng_types_unittest (1 of 275) done in 1.00 sec Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/test/UNIT/libcp2k_unittest (3 of 275) Starting unit test in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/test/UNIT/grid_unittest (4 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST/libvori (5 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST/libbqb (6 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TMC/regtest (7 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TMC/regtest_ana_post_proc (8 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/UNIT/grid_unittest grid_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/UNIT/grid_unittest (4 of 275) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/UNIT/libcp2k_unittest libcp2k_unittest - OK ( 2.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/UNIT/libcp2k_unittest (3 of 275) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-5 (9 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Pimd/regtest-1 (10 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Pimd/regtest-2 (11 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-2 (12 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 0.29 sec) TMC_ana_density.inp 0.13965929400215982 OK ( 0.07 sec) TMC_ana_G_R.inp 5.1211942058198472E-003 OK ( 0.07 sec) TMC_ana_dip_cl.inp - OK ( 0.06 sec) TMC_ana_deviation.inp 0.76812571375286065 OK ( 0.06 sec) TMC_ana_all.inp 0.76812571375286065 OK ( 0.12 sec) TMC_ana_extend_trajectory.inp - OK ( 0.34 sec) TMC_ana_restart.inp 0.75766069922260437 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TMC/regtest_ana_post_proc (8 of 275) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-embed (13 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST/libvori test_01.inp - OK ( 5.65 sec) test_02.inp - OK ( 9.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST/libvori (5 of 275) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rpa-cubic-scaling (14 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TMC/regtest TMC_walltime.inp 0.71136711932820296 OK ( 2.02 sec) TMC_1pot_H2ONH4.inp 0.20328768924022111 OK ( 0.11 sec) TMC_prot_reorder.inp 4.7761910846989579 OK ( 1.00 sec) TMC_atom_swap_test.inp 0.84895905876093924 OK ( 0.25 sec) TMC_PT.inp 0.55029051152245523 OK ( 0.15 sec) TMC_NPT.inp 4.4183527090890538 OK ( 0.27 sec) TMC_NPT_2pot.inp 4.7682876287348028 OK ( 0.99 sec) TMC_NPT_2pot_2.inp 4.7658426157334581 OK ( 0.90 sec) TMC_NPT_2pot_PT.inp 4.7855708318741712 OK ( 0.72 sec) TMC_sub_box.inp - OK ( 0.94 sec) TMC_test_restart_0.inp 0.56475525941138960 OK ( 0.09 sec) TMC_test_restart_1.inp 0.55218050338752289 OK ( 0.10 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TMC/regtest (7 of 275) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-2 (15 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST/libbqb test_01.inp - OK ( 28.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST/libbqb (6 of 275) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-gapw (16 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.34857884918438 OK ( 4.64 sec) CH3-BP-MO_NO_DIAG.inp -7.34857884918440 OK ( 4.67 sec) CH3-BP-CAUCHY.inp -7.34857884918440 OK ( 4.80 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244367959391 OK ( 3.21 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.50560527586196 OK ( 5.93 sec) H2O-ADMMP-OPTX.inp -16.84585714177487 OK ( 2.02 sec) O2-triplet-ADMMS.inp -31.32005439239422 OK ( 13.54 sec) MD-1.inp -8.05212222518152 OK ( 10.78 sec) H2-geo-ALL.inp -1.15560300364581 OK ( 8.12 sec) MD-2-ALL.inp -8.05318571883500 OK ( 8.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-gapw (16 of 275) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-scc-2 (17 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-embed H2O_H2_pbe.inp -18.321636385557646 OK ( 8.34 sec) H2O_H2_pbe_mp2.inp -18.317851247004278 OK ( 11.13 sec) H2O_H2_pbe_rpa_restart.inp -18.361085682815272 OK ( 5.95 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521805935434 OK ( 29.97 sec) H_H_pbe_pbe0_triplet.inp -0.940297234711925 OK ( 5.84 sec) H_H_pbe_pbe0_triplet_restart.inp -0.940297234558196 OK ( 5.63 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185244875 OK ( 10.09 sec) H2O_H2_pbe_grid.inp -18.324624975505731 OK ( 8.55 sec) H_H_pbe_pbe0_triplet_grid.inp -0.940288265387297 OK ( 5.05 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.940288265378215 OK ( 4.42 sec) H_H_given_embed.inp -0.490806789474797 OK ( 1.67 sec) H2O_H2_pbe_baerends_uks.inp -18.324676016766151 OK ( 14.91 sec) H2O_H2_pbe_FAB.inp -18.382658543409924 OK ( 11.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-embed (13 of 275) done in 134.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-p-efield (18 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rpa-cubic-scaling Cubic_RPA_H2O_standard.inp -17.160104846594514 OK ( 3.94 sec) Cubic_RPA_H2O_check_filtering.inp -17.160104828298646 OK ( 4.35 sec) Cubic_RPA_2x_H2_check_filtering.inp -2.119159932268146 OK ( 2.28 sec) Cubic_RPA_CH3.inp -7.414901056475565 OK ( 4.74 sec) Cubic_RPA_H2O_standard_svd.inp -17.160081386950349 OK ( 2.96 sec) RPA_kpoints_H2O.inp -17.384612021186584 OK ( 30.30 sec) RPA_kpoints_H2O_batched.inp -17.384612021219436 OK ( 69.47 sec) RPA_kpoints_from_Gamma_H2O.inp -17.384615079519580 OK ( 9.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rpa-cubic-scaling (14 of 275) done in 135.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-1 (19 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-2 Ar_1.inp - OK ( 30.41 sec) Ar_2.inp -1055.79170847233013 OK ( 2.12 sec) Ar_3.inp -1055.30526447110992 OK ( 2.12 sec) Al_1_4.inp -8.27931596571899 OK ( 15.27 sec) H_sym.inp - OK ( 0.98 sec) cc1.inp -45.64761389790403 OK ( 14.33 sec) cc2.inp -46.03625569798449 OK ( 15.23 sec) C_bs.inp -11.26359819446578 OK ( 1.35 sec) C_band1.inp -45.08915810850812 OK ( 5.94 sec) C_band2.inp -45.08915810850812 OK ( 4.61 sec) C_band3.inp -45.08903830921236 OK ( 6.28 sec) ccn1.inp 12.8455 OK ( 4.47 sec) ccn2.inp 12.8456 OK ( 7.97 sec) ccn3.inp 3.7586 OK ( 2.60 sec) ccn4.inp 3.7586 OK ( 4.13 sec) cc2_lri.inp -55.63725191813733 OK ( 9.50 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-2 (15 of 275) done in 141.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-2 (20 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-scc-2 base1.inp -4.08611632954555 OK ( 0.89 sec) base2.inp -4.08611630192435 OK ( 4.81 sec) base3.inp -4.08519715577319 OK ( 11.66 sec) str1.inp -4.08612900850098 OK ( 4.33 sec) str2.inp -32.67544573650540 OK ( 24.36 sec) str3.inp -4.08521550626912 OK ( 26.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-scc-2 (17 of 275) done in 79.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-4 (21 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-5 AdeThyvdW.inp -58.89501875071196 OK ( 30.67 sec) ice.inp -46.31849039724637 OK ( 7.49 sec) ice2.inp -46.30633640910414 OK ( 15.88 sec) Ru_geo.inp -7.01246011344157 OK ( 12.52 sec) ef_stress1.inp - OK ( 28.43 sec) ef_stress2.inp - OK ( 3.09 sec) ef_stress3.inp - OK ( 76.92 sec) ef_stress4.inp - OK ( 4.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-5 (9 of 275) done in 186.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SIRIUS/regtest-1 (22 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-2 H2O_ref.inp -17.202700812329230 OK ( 1.02 sec) H2O_pao_exp.inp -17.202700832968358 OK ( 9.51 sec) H2O_pao_fock.inp -17.202700809208789 OK ( 23.07 sec) H2O_pao_rotinv.inp -17.202692126955252 OK ( 50.75 sec) H2O_pao_eq_prim.inp -17.202700829854848 OK ( 0.56 sec) H2O_pao_gth.inp -17.202684748187846 OK ( 22.93 sec) H2O_pao_exp_cluster.inp -17.202700830167238 OK ( 0.67 sec) H2O_pao_exp_cluster_sp.inp -17.202700461932967 OK ( 0.42 sec) H2O_pao_exp_sp.inp -17.202700806256360 OK ( 0.42 sec) H2O_pao_exp_cluster_MD.inp -0.172025787384E+02 OK ( 19.46 sec) H2O_pao_exp_hybrid.inp -17.202700830087164 OK ( 4.50 sec) H2O_pao_fock_hybrid.inp -17.202700806801676 OK ( 7.18 sec) H2O_pao_rotinv_hybrid.inp -17.202694072027580 OK ( 18.47 sec) H2O_pao_gth_hybrid.inp -17.202681595947645 OK ( 2.38 sec) H2O_ref2.inp -17.202822380856798 OK ( 1.00 sec) H2O_pao_rotinv_restart.inp -17.202811347254393 OK ( 1.11 sec) H2O_pao_check_grad.inp - OK ( 12.05 sec) H2O_pao_mixing.inp -17.204697953018250 OK ( 10.99 sec) H2O_pao_minimal.inp -17.140031230471731 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-2 (12 of 275) done in 204.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pod (23 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-1 h2o_dipole.inp 0.908927636671E+00 OK ( 7.02 sec) h2o_polar.inp 0.164538039002E+02 OK ( 8.65 sec) h2o_pdip.inp 0.961018561811E+00 OK ( 5.70 sec) h2o_periodic.inp 0.139741440658E+02 OK ( 7.21 sec) h2o_gga.inp 0.163373158129E+02 OK ( 18.27 sec) h2o_gapw.inp 0.163123128994E+02 OK ( 21.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-1 (19 of 275) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-3 (24 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-2 h2o_lri.inp 0.216331294098E+02 OK ( 20.83 sec) h2o_pade_fd.inp 0.164539007391E+02 OK ( 19.34 sec) h2o_hfx.inp 0.155040875038E+02 OK ( 11.50 sec) h2o_hfx_admm.inp 0.151709407272E+02 OK ( 12.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-2 (20 of 275) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-scc (25 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-p-efield H2O-field-gopt.inp -16.82099420860892 OK ( 1.61 sec) H2O-field-gopt-lsd.inp -16.84348812829886 OK ( 2.89 sec) H2O-field.inp -15.90320150373301 OK ( 0.43 sec) H2O-field-lsd.inp -15.92914916395201 OK ( 0.88 sec) HF-field.inp -24.70767796237120 OK ( 3.42 sec) HF-field-gopt.inp -24.70292863028863 OK ( 10.32 sec) HF-field-debug.inp - OK ( 18.31 sec) HF-dfilter-debug.inp - OK ( 11.42 sec) HF-dfield-gopt.inp -24.70417205608731 OK ( 7.45 sec) HF-dfield.inp -24.70404339826406 OK ( 3.57 sec) HF-dfield-debug.inp - OK ( 18.82 sec) HF-loc-field.inp -24.70412191165740 OK ( 3.69 sec) HF-loc-field-gopt.inp -24.72100063320891 OK ( 9.79 sec) HF-loc-field-debug.inp - OK ( 7.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-p-efield (18 of 275) done in 113.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-xastdp (26 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Pimd/regtest-2 water-micro-helium.inp 1.0713489620190629E-003 OK ( 39.24 sec) water-micro-helium-therminit.inp 1.0713749938279322E-003 OK ( 48.70 sec) w512_pint_nose.inp 9.5780711530209199 OK ( 2.38 sec) w512_pint_gle.inp -3.5646497002020880 OK ( 3.61 sec) w512_pint_pile.inp 3.1079980573533512 OK ( 3.17 sec) w512_pint_piglet.inp 218.99114652708715 OK ( 29.24 sec) w512_pint_qtb_fp0.inp 3.1097152626534448 OK ( 4.61 sec) w512_pint_qtb_fp1.inp 3.1102704018038407 OK ( 3.90 sec) w512_pint_qtb_fp1-1.restart 3.1548759203859120 OK ( 5.43 sec) centroid_velocity_init.inp 0.32999751991202314 OK ( 0.49 sec) he32_density.inp -2.1415575929544192E-005 OK ( 2.13 sec) he32_only_worm.inp 3.2848032583585626E-004 OK ( 24.05 sec) he32_only_worm_restart.inp 3.1056893819001905E-004 OK ( 10.16 sec) water-in-helium-worm.inp -4.2435303435776743E-004 OK ( 25.82 sec) water-in-helium-striding.inp 9.2149634888322923E-002 OK ( 24.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Pimd/regtest-2 (11 of 275) done in 258.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx (27 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pod helium-pbe-3A.inp -5.07324596212970 OK ( 7.04 sec) helium-pbe-4A.inp -5.08059541363918 OK ( 9.42 sec) helium-pbe-5A.inp -5.08297666385504 OK ( 5.10 sec) ethylene-pbe-4A.inp -26.56120428945604 OK ( 8.00 sec) furane-pbe-4A.inp -80.83277823390648 OK ( 22.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pod (23 of 275) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-diag (28 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Pimd/regtest-1 h2o_pint_fist_nose.inp 1.0721132870718077E-002 OK ( 0.14 sec) h2o_pint_fist_nose_restart.inp 1.0723685835629529E-002 OK ( 0.20 sec) h2o_pint_qs_nve.inp -17.137404051037045 OK ( 4.12 sec) h2o_pint_qs_nose.inp -17.129537082566618 OK ( 4.06 sec) h2o_pint_qs_nose_restart.inp -17.129536882732669 OK ( 4.16 sec) h2o_pint_exact_harm.inp 2.8542777100474962E-003 OK ( 0.13 sec) h2o_pint_rpmd.inp 1.1503487725277858E-002 OK ( 0.15 sec) h2o_pint_constraints_nose.inp 9.7527488124538198E-003 OK ( 0.15 sec) h2o_pint_constraints_exact.inp 2.8127812079331740E-003 OK ( 0.15 sec) he32_only.inp -2.1415575929544192E-005 OK ( 47.17 sec) he32_only_restart.inp -1.4377236656991897E-005 OK ( 47.83 sec) water-in-helium.inp 1.0717546824070656E-003 OK ( 41.77 sec) water-in-helium-restart.inp 1.0716120146125447E-003 OK ( 45.84 sec) water-in-helium-lastforce.inp 1.0708166830830544E-003 OK ( 39.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Pimd/regtest-1 (10 of 275) done in 276.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rel (29 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SIRIUS/regtest-1 Au.inp -147.227895855515754 OK ( 18.67 sec) Fe.inp -253.668686154612857 OK ( 12.12 sec) Fe_dos.inp -253.668686154612857 OK ( 12.25 sec) He-full-potential.inp -2.835116603328889 OK ( 20.73 sec) SrVO.inp -156.387115103155338 OK ( 28.27 sec) LiF.inp -36.658505922890114 OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SIRIUS/regtest-1 (22 of 275) done in 102.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-3 (30 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-4 H2O-5.inp -17.14546535886800 OK ( 0.70 sec) H2O-6.inp -17.14603641519600 OK ( 0.35 sec) H2-geo-1.inp -0.58531808516550 OK ( 0.56 sec) H2-geo-2.inp -1.12365243716354 OK ( 1.87 sec) H2-geo-3.inp -1.12364549811055 OK ( 1.46 sec) H2-geo-4.inp -1.09108573600833 OK ( 4.31 sec) H2-geo-5.inp -1.15154865139810 OK ( 8.15 sec) Cu.inp -64.51883502594856 OK ( 0.86 sec) H2O-debug-1.inp -8.12084591824420 OK ( 1.88 sec) H2O-debug-2.inp -16.00183627257293 OK ( 0.90 sec) H2O-debug-3.inp -15.74262975093195 OK ( 0.70 sec) H2O-debug-4.inp -15.74262975093195 OK ( 0.90 sec) H2O-debug-5.inp -0.535129866071E+00 OK ( 4.18 sec) H2O-debug-6.inp -0.535125994126E+00 OK ( 7.39 sec) H2O-debug-7.inp -34.01122049555050 OK ( 6.04 sec) C2H4-meta.inp -14.34735860769571 OK ( 0.84 sec) test-pdb.inp -115.77996962516339 OK ( 1.50 sec) H2O+SC.inp - OK ( 1.19 sec) spin_restraint.inp -4.63868802467857 OK ( 2.25 sec) H2O-meta_g.inp -17.16168353866057 OK ( 2.68 sec) H2O-meta_hydro.inp -77.65379785769150 OK ( 2.55 sec) H2O-7.inp -17.14737299451046 OK ( 1.17 sec) H2O_wavelet_free.inp -16.59417144640717 OK ( 0.75 sec) H2O_wavelet_free2.inp -16.58217277110943 OK ( 0.76 sec) H2O_wavelet_XZ.inp -16.58705134722982 OK ( 0.61 sec) NO2-EFG-1.inp 0.2895206349781017E+00 OK ( 0.56 sec) H2O-8.inp -16.99998002342145 OK ( 0.56 sec) H2O-9.inp -17.16151288984375 OK ( 3.17 sec) H.inp -0.40345508311901 OK ( 0.50 sec) basis_none_1.inp -17.10569678759887 OK ( 9.17 sec) basis_none_2.inp -17.11076726695881 OK ( 7.70 sec) cell-1.inp -21.0495583581 OK ( 0.70 sec) cell-2.inp -21.0496558677 OK ( 0.59 sec) He3_multi_ddapc.inp -7.33496694434320 OK ( 1.26 sec) N.inp -9.66927782045849 OK ( 0.52 sec) N_notfixedMM.inp -9.66080047890001 OK ( 0.56 sec) h2o-otdiag.inp -17.09951347030859 OK ( 2.98 sec) h2o-diag.inp -16.10105776251690 OK ( 0.32 sec) h2o-diag-sub.inp -17.10796281427773 OK ( 0.65 sec) h2o-otdiag-lsd.inp -12.43939517338348 OK ( 3.27 sec) H2O-extpot.inp -17.140002715569004 OK ( 3.38 sec) H-extpot.inp 0.367583149161543 OK ( 1.05 sec) H2O-analytic_vee.inp -17.165089831918653 OK ( 4.81 sec) H2O-read_cube.inp -17.165069594404660 OK ( 2.11 sec) 2H2O_meta_welltemp.inp -34.16302155139731 OK ( 1.94 sec) ND3_meta_welltemp.inp -11.80921591725154 OK ( 1.14 sec) H2O-gapw.inp -17.13880431623734 OK ( 1.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-4 (21 of 275) done in 143.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw2x (31 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764182 OK ( 3.22 sec) hcn_ts_r.inp 0.0841824083 OK ( 3.40 sec) hcn_ts_kdimer.inp -0.0006648450 OK ( 2.90 sec) hcn_ts_fix_e.inp -0.0641024084 OK ( 6.49 sec) hcn_ts_fix_x.inp 1.2200000000 OK ( 6.65 sec) hcn_ts_fix_y.inp -0.0003000000 OK ( 6.25 sec) hcn_ts_fix_z.inp 0.0000000000 OK ( 6.74 sec) hcn_md.inp -16.50121471895417 OK ( 4.62 sec) hcn_meta_coord.inp -16.65113632013810 OK ( 5.12 sec) hcn_meta_chaincoord.inp -16.64019903493708 OK ( 6.02 sec) hcn_meta_chaincoord_kind.inp -16.64019903493693 OK ( 5.48 sec) H2O_meta_pop.inp -17.15519747918803 OK ( 5.16 sec) H2O_meta_langevin.inp -17.16840571611368 OK ( 6.10 sec) Au13ico_mtd.inp -433.32355790138206 OK ( 8.24 sec) Au12_rmsd_AB_mtd.inp -397.79481882166328 OK ( 6.12 sec) Au12_rmsd_A_mtd.inp -397.77606915972672 OK ( 6.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-3 (24 of 275) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ls-rtp (32 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580810846815 OK ( 1.33 sec) He2-cdft-diag-1.inp -4.526329437291811 OK ( 1.50 sec) He2-cdft-diag-2.inp -4.526329530761158 OK ( 1.37 sec) He2-mixed-cdft-diag-1.inp 444.493157682006 OK ( 0.93 sec) He2-mixed-cdft-diag-2.inp 0.120864933552 OK ( 0.82 sec) He2-mixed-cdft-diag-3.inp 444.493471275984 OK ( 0.93 sec) He2-mixed-cdft-diag-5.inp 444.493471275984 OK ( 0.94 sec) He2-mixed-cdft-diag-6.inp 34.273313989932 OK ( 0.95 sec) He2-mixed-cdft-diag-7.inp 535.869873289154 OK ( 0.92 sec) He2-cdft-alphabeta-diag-1.inp -3.044689112099681 OK ( 1.48 sec) He2-cdft-alphabeta-diag-2.inp -3.044689417249773 OK ( 1.26 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790174708 OK ( 0.86 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821224520520 OK ( 8.89 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335492494 OK ( 8.28 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075418030 OK ( 11.61 sec) He2-cdft-alphabeta-diag-md-4.inp -4.044764550177833 OK ( 10.48 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537401363 OK ( 5.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-diag (28 of 275) done in 73.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-qps (33 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-3 h2o_pbe0.inp 0.157066941183E+02 OK ( 22.09 sec) h2o_pbe0_admm.inp 0.159060491448E+02 OK ( 22.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-debug-3 (30 of 275) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-pseudo (34 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.875010 OK ( 1.07 sec) Ne-LDA-e_range.inp 829.640328 OK ( 0.89 sec) H2O-B3LYP-full.inp 519.822873 OK ( 5.02 sec) H2O-B3LYP-full-restart.inp - OK ( 0.98 sec) CO-PBE0.inp 519.471902 OK ( 3.39 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 5.31 sec) H2O-32-ot_solver.inp 500.422869 OK ( 10.07 sec) Ne-pbc-truncated.inp 890.773794 OK ( 2.80 sec) Ne-pbc-truncated-tc_metric.inp 890.780820 OK ( 3.36 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.08 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.43 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.27 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 13.05 sec) CH3-PBE-uks.inp 265.243341 OK ( 9.56 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.52 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-xastdp (26 of 275) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-7-1 (35 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rel h2o-1.inp -75.93975427736108 OK ( 3.19 sec) h2o-2.inp -75.93978939364361 OK ( 2.99 sec) h2o-3.inp -75.94409355574780 OK ( 10.37 sec) h2o-4.inp -75.95928404060028 OK ( 11.02 sec) h2o-5.inp -75.51398967190731 OK ( 9.93 sec) Hg_rel.inp -19596.66535604050296 OK ( 18.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rel (29 of 275) done in 62.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest-force-mixing (36 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-scc ch2o-1.inp -5.76250962732554 OK ( 0.42 sec) ch2o-2.inp -5.75087368892707 OK ( 0.15 sec) ch2o-3.inp -5.75463060809440 OK ( 0.48 sec) H+.inp 0.23499952945092 OK ( 0.40 sec) ch2o-4.inp -5.75087369849488 OK ( 0.46 sec) ch2o-5.inp -5.75463063389094 OK ( 1.37 sec) ch2o.inp -5.75087391751536 OK ( 0.13 sec) ch2o-r.inp -5.75087391754637 OK ( 0.11 sec) ch2o-p.inp -5.75087391754637 OK ( 0.12 sec) co.inp -5.04980895105760 OK ( 0.06 sec) h2o-1.inp -130.55701160134805 OK ( 2.03 sec) h2o-2.inp -130.54671457542997 OK ( 1.66 sec) h2o-3.inp -130.53135445145838 OK ( 1.78 sec) h2o-4.inp -130.55701202522698 OK ( 2.02 sec) h2o.inp -130.41378131485655 OK ( 1.03 sec) h2o_hb_corr.inp -12.22019537999130 OK ( 2.12 sec) ch2o-ot1.inp -5.75817760657272 OK ( 0.25 sec) ch2o-ot2.inp -5.60300975790436 OK ( 0.20 sec) ch2o-ot3.inp -5.74238713882779 OK ( 0.23 sec) ch2o-ot4.inp -5.71482283252281 OK ( 0.23 sec) ch2o-ot6.inp -5.72519022607778 OK ( 0.15 sec) h2o-5.inp -130.55701160134805 OK ( 1.89 sec) test-lsd.inp -5.75878702495210 OK ( 1.04 sec) fa_atprop.inp -5.75463073188988 OK ( 0.30 sec) fa2_atprop.inp -5.75087391754637 OK ( 0.12 sec) h2o_atprop.inp -130.55609411129305 OK ( 5.74 sec) h2o_md.inp -130.43511524968505 OK ( 3.71 sec) h2o_emd.inp -4.06522754234820 OK ( 2.72 sec) h2o_rtp.inp -4.06552855730937 OK ( 1.18 sec) c2h2_emd_mix.inp -3.91584441338061 OK ( 3.54 sec) h2o_hb_corr_1.inp -12.22019537999130 OK ( 2.40 sec) h2o_hb_corr_2.inp -12.22963138587384 OK ( 2.49 sec) h2o_disp1.inp -130.41378131485655 OK ( 1.09 sec) h2o_disp2.inp -130.75835613183929 OK ( 1.15 sec) h2o_disp3.inp -130.76542984866680 OK ( 4.98 sec) h2o-6.inp -131.25337252595799 OK ( 4.08 sec) h2o-7.inp -131.26536755467669 OK ( 5.72 sec) h2o-atprop1.inp -130.77763634728427 OK ( 5.44 sec) h2o-atprop2.inp -131.68099550861825 OK ( 5.51 sec) h2o-atprop3.inp -131.33465894123017 OK ( 4.25 sec) c_kp1.inp -13.76936383448731 OK ( 7.73 sec) c_kp2.inp -13.76786043591555 OK ( 5.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-scc (25 of 275) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-8 (37 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx H2O-hfx-1.inp -75.88215405089181 OK ( 1.52 sec) H2O-hfx-2.inp -75.88215405089181 OK ( 1.61 sec) H2O-hfx-3.inp -75.90339016479534 OK ( 1.43 sec) CH-hfx-md.inp -0.382647034597E+02 OK ( 5.00 sec) CH-hfx-md-2.inp -0.382647034600E+02 OK ( 4.39 sec) H2O_pw.inp -3.7204188635 OK ( 2.67 sec) H2O_pw_a.inp -3.7270114713 OK ( 2.45 sec) H2O_pw_b.inp -1.9046706475 OK ( 2.01 sec) 4H2O-disk.inp -301.75610704464009 OK ( 3.49 sec) 4H2O-mix-disk-ram.inp -301.75610704463901 OK ( 3.58 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.75610704463980 OK ( 6.85 sec) H2O-hfx-emd.inp -0.168759280408E+02 OK ( 13.15 sec) H2O-hfx-emd-restart.inp -0.168759280409E+02 OK ( 8.35 sec) H2O-hfx-emd-ngs.inp -0.154149025813E+02 OK ( 8.80 sec) H2O-hfx-atprop.inp -16.95511512921417 OK ( 1.60 sec) H2O-hfx-ls-emd.inp -0.168398027926E+02 OK ( 8.71 sec) H2O-hfx-ls-rtp.inp -16.83980778496808 OK ( 5.08 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778496807 OK ( 5.02 sec) H2O-hfx-ls-emd-bch.inp -0.168398023991E+02 OK ( 7.78 sec) H2O-hfx-ls-emd-ngs.inp -0.167496522883E+02 OK ( 10.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx (27 of 275) done in 122.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-1 (38 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 5.48 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 5.49 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 3.95 sec) O2-HF-uks.inp 524.866496 OK ( 2.33 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 15.14 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 2.25 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.10 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 7.32 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 8.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw2x (31 of 275) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot (39 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866055968 OK ( 3.67 sec) H2O-ls-emd-ewindow.inp 0.05293807927568 OK ( 2.80 sec) H2O-ls-emd-ngs.inp -17.02550719537817 OK ( 1.32 sec) H2O-ls-rtp-bch.inp -17.08907706662019 OK ( 1.30 sec) H2O-ls-rtp.inp -17.08907732641316 OK ( 2.08 sec) H2O-ls-rtp-scf-restart.inp -17.08907732641316 OK ( 0.68 sec) H2O-ls-emd-scf-restart.inp -17.08906866055968 OK ( 1.00 sec) H2O-ls-emd-mcweeny.inp -17.08906866055977 OK ( 2.74 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987336632 OK ( 1.15 sec) emd-KG.inp -18.11820168769548 OK ( 1.87 sec) H2plus-ls-rtp.inp -0.52809706445746 OK ( 1.97 sec) H2plus-ls-rtp2.inp -0.53624161700164 OK ( 1.71 sec) H2O-ls-emd-mixing.inp -17.08894042536580 OK ( 5.59 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372556816965 OK ( 28.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ls-rtp (32 of 275) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-grad (40 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -0.663397284084E+03 OK ( 66.08 sec) tyrosine_NVT.inp -0.481716059883E+03 OK ( 12.92 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest-force-mixing (36 of 275) done in 83.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-plus_u (41 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.51798083891063 OK ( 5.50 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.51798083377857 OK ( 16.86 sec) H2O-ADMMP-OPTX.inp -16.85527517093384 OK ( 2.16 sec) H2O-ADMMS.inp -16.85334183947311 OK ( 2.95 sec) H2O-ADMMQ_debug_forces.inp -16.86300163905322 OK ( 21.28 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183257225 OK ( 30.59 sec) O2-triplett-ADMMS.inp -31.21968910779471 OK ( 5.34 sec) H2O-ADMMS-OPTX.inp -16.85655784132831 OK ( 2.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-qps (33 of 275) done in 95.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-3 (42 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-pseudo C-HF-q4.inp 7.4541227495 OK ( 8.75 sec) C-HF-q4-semi.inp 7.4532330545 OK ( 7.46 sec) C-rsPBE-q4-semi.inp 7.3738760096 OK ( 8.21 sec) C-rsPBE-q4-num.inp 7.3738759440 OK ( 3.03 sec) C-rsPBE-q4-num-herm.inp 7.3738759918 OK ( 2.34 sec) H-B3LYP-q1.inp 2.5428633749 OK ( 9.37 sec) O-B97-q6.inp 30.4819188211 OK ( 8.71 sec) O-PBE0-q6.inp 2038.8601536351 OK ( 5.10 sec) O_KG.inp 0.9385716531E-01 OK ( 0.05 sec) C_nlcc_1.inp -6.841350380260 OK ( 0.07 sec) C_nlcc_2.inp -6.886838336582 OK ( 0.29 sec) C_nlcc_3.inp 21.5235579441 OK ( 6.21 sec) C_nlcc_4.inp 1463.2273467464 OK ( 17.98 sec) upf1.inp -5.352864657647 OK ( 0.53 sec) upf2.inp -5.363886120382 OK ( 0.38 sec) ecp1.inp -5.362932801635 OK ( 0.08 sec) ecp2.inp -5.362932801635 OK ( 0.06 sec) ecp3.inp -14.882766372377 OK ( 0.09 sec) C_basis1.inp -37.747721651890 OK ( 0.28 sec) C_basis2.inp -37.728835366125 OK ( 0.07 sec) C_basis3.inp -13.923782735900 OK ( 0.21 sec) C_grb.inp -5.360945665362 OK ( 0.43 sec) C_grb2.inp -5.360945665362 OK ( 0.53 sec) Li_NLCC.inp 0.5527955347 OK ( 1.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-pseudo (34 of 275) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-3 (43 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 0.37 sec) si8_broy_stm.inp -30.92831595126390 OK ( 1.76 sec) si8_broy_wc.inp 1902.3465288566 OK ( 1.45 sec) si8_broy_wc_crazy.inp 149.4749285591 OK ( 2.78 sec) si8_broy_wc_crazy_ene.inp 154.1072048800 OK ( 3.16 sec) si8_broy_dav_t300.inp -30.97124289408461 OK ( 2.27 sec) si8_broy_dav_t300_r.inp -31.06536104797014 OK ( 2.83 sec) si8_broy_dav_t5000_r.inp -31.15851464232142 OK ( 2.04 sec) si8_broy_dav_t300_lsd.inp -30.97300207097173 OK ( 3.68 sec) si8_broy_std_md.inp -31.06548770703507 OK ( 4.64 sec) si8_broy_dav_md.inp -31.07283550686750 OK ( 4.43 sec) si8_broy_davsparse_md.inp -31.06607603274081 OK ( 4.49 sec) si8_broy_ch.inp -30.95911274385514 OK ( 3.68 sec) mao_1.inp -34.30168601758675 OK ( 6.12 sec) mao_2.inp -34.30168601758660 OK ( 5.64 sec) mao_3.inp -34.30168601758668 OK ( 6.46 sec) mao_4.inp -16.76483187199727 OK ( 7.42 sec) mao_5.inp -17.15424637321071 OK ( 1.85 sec) local_energy.inp -34.30165995965503 OK ( 2.50 sec) local_stress.inp -31.06560242697207 OK ( 6.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-8 (37 of 275) done in 92.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ec (44 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-7-1 uo2_shell_nve.inp -0.118520798627E+03 OK ( 1.08 sec) uo2_shell_nve_r.inp -0.118527186788E+03 OK ( 0.98 sec) uo2_shell_nvt.inp -0.118491617892E+03 OK ( 1.14 sec) uo2_shell_nvt_res.inp -0.118452233677E+03 OK ( 1.68 sec) uo2_shell_nvt_res_2.inp -0.118456366184E+03 OK ( 1.49 sec) uo2_shell_npti_b.inp -0.118474601750E+03 OK ( 1.03 sec) uo2_shell_npti.inp -0.118479980258E+03 OK ( 1.29 sec) uo2_shell_npt300.inp -0.118480543474E+03 OK ( 1.31 sec) uo2_shell_npt_msd.inp -0.118500766505E+03 OK ( 0.12 sec) uo2_nvt-1.inp -0.148187064345E+02 OK ( 0.28 sec) uo2_nvt.inp -0.148123953364E+02 OK ( 0.27 sec) uo2_nvt_0.inp -0.400382176035E+00 OK ( 0.54 sec) uo2_nvt_1.inp -0.709095213213E+01 OK ( 0.12 sec) uo2_nvt_2.inp -0.708697516574E+01 OK ( 0.50 sec) uo2_nvt_3.inp -0.707933127356E+01 OK ( 0.48 sec) uo2_nvt_4.inp -0.708325654905E+01 OK ( 0.48 sec) uo2_shell_nvt_shnose.inp -0.118490839488E+03 OK ( 1.22 sec) uo2_shell_nvt_shnose_r.inp -0.118456979583E+03 OK ( 1.24 sec) uo2_shell_nvt_shnose_b.inp -0.118480159371E+03 OK ( 1.44 sec) uo2_shell_nvt_shnose_c.inp -0.118482609833E+03 OK ( 1.15 sec) uo2_shell_nvt_shnosemass.inp -0.118480159371E+03 OK ( 1.62 sec) uo2_shell_nvt_shnosemass_r.inp -0.118439337147E+03 OK ( 1.55 sec) uo2_shell_nve_shnose.inp -0.118486599707E+03 OK ( 1.76 sec) uo2_shell_nvt_tkind.inp -0.118491617892E+03 OK ( 1.20 sec) uo2_shell_nvt_tkind_1.inp -0.118491617892E+03 OK ( 1.09 sec) uo2_shell_nvt_shCSVR.inp -0.118475372005E+03 OK ( 1.23 sec) uo2_shell_nvt_shCSVR_NOSE.inp -0.118490839488E+03 OK ( 1.20 sec) uo2_shell_nvt_shCSVR_R.inp -0.118434129293E+03 OK ( 1.15 sec) uo2_shell_npe_1.inp -0.118520483143E+03 OK ( 1.16 sec) uo2_shell_npe_2.inp -0.118483192177E+03 OK ( 1.32 sec) uo2_shell_npe_2res.inp -0.118447611436E+03 OK ( 1.33 sec) uo2_shell_npe_3.inp -0.118512674801E+03 OK ( 1.29 sec) uo2_shell_npe_4.inp -0.118512945670E+03 OK ( 1.55 sec) uo2_shell_npe_5.inp -0.118481755547E+03 OK ( 1.26 sec) uo2_shell_npe_6.inp -0.118483273824E+03 OK ( 1.51 sec) uo2_shell_nve_vdt.inp -0.118528714746E+03 OK ( 2.59 sec) uo2_shell_nve_vdt_r.inp -0.118525319398E+03 OK ( 2.38 sec) uo2_shell_npt_vdt.inp -0.118264970082E+03 OK ( 3.19 sec) uo2_shell_npt_vdt_2.inp -0.117998080269E+03 OK ( 3.19 sec) uo2_shell_nve_dsc.inp -0.117674397581E+03 OK ( 1.97 sec) uo2_shell_npt_dsc.inp -0.118068236454E+03 OK ( 4.72 sec) uo2_shell_nve_zbl.inp -0.118482304333E+03 OK ( 1.89 sec) uo2_shell_nve_cascade.inp -0.118497693908E+03 OK ( 2.08 sec) UO2-4x4x4-core-forces.inp 0.000000 OK ( 0.82 sec) UO2-4x4x4-core-shell-debug.inp 0.000002502341 OK ( 1.11 sec) UO2-4x4x4-shell-forces.inp 0.000000 OK ( 0.75 sec) UO2-4x4x4-autofit.inp -948.240950199987765 OK ( 0.87 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.17 sec) UO2-2x2x2-conn_user_nvt.inp -0.774510363915E+02 OK ( 0.35 sec) UO2-2x2x2-coord-0.inp -77.461096471996328 OK ( 0.12 sec) UO2-2x2x2-coord-1.inp -77.461096471996342 OK ( 0.15 sec) UO2-2x2x2-coord-2.inp -77.461096471996427 OK ( 0.19 sec) UO2-2x2x2-coord-3.inp -77.461096471996242 OK ( 0.17 sec) UO2-2x2x2-coord-scaled-1.inp -77.461096482422860 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-7-1 (35 of 275) done in 111.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-2 (45 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-1 ch2o.inp -7.84456570296343 OK ( 1.35 sec) ch2o_geo.inp -7.84652942485171 OK ( 0.38 sec) ch2o_lsd.inp -7.19650182424156 OK ( 2.47 sec) ch2o_smear.inp -7.19650182424155 OK ( 2.17 sec) tmol.inp -41.90853885813244 OK ( 0.59 sec) h2.inp -1.03458111733093 OK ( 0.42 sec) h2_kab.inp -0.99816595710837 OK ( 0.43 sec) h2o-md.inp -185.14802701162782 OK ( 6.49 sec) h2o_str.inp -5.76547341028038 OK ( 2.16 sec) h2o-atprop.inp -185.16704903779492 OK ( 7.43 sec) h2o-atprop0.inp -187.45499307089003 OK ( 1.41 sec) si_geo.inp -14.55678348978412 OK ( 1.78 sec) si_kp.inp -14.75431646565682 OK ( 20.59 sec) h2o_dimer.inp -11.54506384130837 OK ( 1.41 sec) ghost.inp -1.03458109975585 OK ( 0.21 sec) ghost_md.inp -2.07200772906564 OK ( 0.93 sec) fhpot.inp -2.07119918110969 OK ( 4.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-1 (38 of 275) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-3 (46 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-grad H2O_grad_mme.inp -16.766973106034616 OK ( 9.15 sec) H2O_grad_gpw.inp -16.990049377862523 OK ( 8.24 sec) H2_H2_no_freeHFX.inp -2.307711033963865 OK ( 4.11 sec) O2_dyn.inp -31.519148246527120 OK ( 6.11 sec) O2_dyn_mme.inp 0.50585576 OK ( 9.96 sec) CH_dyn_screen.inp -5.700371305304001 OK ( 8.30 sec) MOM_MP2_geoopt.inp -13.969020188726224 OK ( 9.01 sec) H2O_MD_mme.inp -17.056807611794618 OK ( 11.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-grad (40 of 275) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-1 (47 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802012413 OK ( 8.70 sec) Ar_mixed_planar.inp -21.07446762463987 OK ( 8.22 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642933739785 OK ( 1.55 sec) Ar_spatial_dep_dielec.inp -33.08869360710989 OK ( 6.21 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806132566 OK ( 17.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-3 (43 of 275) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-1 (48 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot C2H4-init.inp -12.67942273926137 OK ( 0.28 sec) C2H4.inp -13.40449179131762 OK ( 1.45 sec) He2_ddapc_constraint.inp -5.12409717641064 OK ( 1.96 sec) He2_ddapc_constraint-2.inp -45.93933620833852 OK ( 1.92 sec) He2_ddapc_constraint-3.inp -6.83736408126334 OK ( 2.25 sec) He2_none.inp -5.14307655580282 OK ( 1.03 sec) He2_none_full_all.inp -5.14633419449013 OK ( 2.31 sec) He2_none_full_single.inp -5.14635296460526 OK ( 1.84 sec) He2_none_full_inverse.inp -5.14635321495712 OK ( 2.08 sec) He2_lumos.inp - OK ( 7.59 sec) H2O-geo-ot-evals.inp -16.79779859561350 OK ( 0.73 sec) H2O-geo-ot-mols.inp -33.56384349082024 OK ( 1.29 sec) H2O-geo-ot-pdos.inp -17.11010057083336 OK ( 2.53 sec) H2O-geo-pdos.inp -17.11090886162134 OK ( 1.89 sec) H2O-geo-pdos_comp.inp -17.11090886166298 OK ( 4.37 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057083333 OK ( 5.17 sec) H2O-geo-pdos_comp_list.inp -17.11090886166298 OK ( 4.29 sec) H2O-geo-ot-lumo-all.inp -17.08951226957504 OK ( 3.18 sec) sic_ddapc_rt.inp -13.49756236388958 OK ( 1.10 sec) He2_ddapc_constraint-4.inp -5.11306984458320 OK ( 2.14 sec) H2-BECKE-MD.inp -1.22343353229860 OK ( 7.77 sec) H2-diffBECKE-ET_coupling.inp -1.242579463115982 OK ( 4.94 sec) sic_energy.inp -16.68885651353143 OK ( 0.47 sec) C2H4-elf.inp -13.40989428421623 OK ( 1.09 sec) He_a_xyz.inp -2.79892971636464 OK ( 0.22 sec) He_a_xz.inp -2.79892418663783 OK ( 0.22 sec) He_a_yz.inp -2.79892418663782 OK ( 0.23 sec) He_a_xy.inp -2.79892418663783 OK ( 0.21 sec) He_a_x.inp -2.79892988624904 OK ( 0.24 sec) He_a_y.inp -2.79892988624904 OK ( 0.21 sec) He_a_z.inp -2.79892988624904 OK ( 0.24 sec) H2O-geo-dos-1.inp -17.11090886164503 OK ( 2.21 sec) H2O-geo-dos-2.inp -17.11090886164504 OK ( 1.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot (39 of 275) done in 98.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-1 (49 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324626886796 OK ( 16.77 sec) H2O_mixed_periodic_planar.inp -17.23057683721451 OK ( 17.75 sec) H2O_spatial_rho_dep_dielec.inp -17.22446450192380 OK ( 9.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-2 (45 of 275) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-as-1 (50 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-plus_u H2O-rks-diag.inp 0.00810388142587 OK ( 1.52 sec) H2O-rks-otcg.inp 0.00810424619756 OK ( 2.09 sec) H2O-uks-diag.inp 0.00708260976912 OK ( 1.52 sec) H2O-uks-otcg.inp 0.00708256745577 OK ( 3.06 sec) H2O-rks-diag-mulliken.inp 0.04016461029712 OK ( 1.52 sec) H2O-rks-otcg-mulliken.inp 0.04016161498842 OK ( 5.17 sec) H2O-uks-diag-mulliken.inp 0.04340509184236 OK ( 1.95 sec) H2O-uks-otcg-mulliken.inp 0.04340807377943 OK ( 9.20 sec) H2O-rks-diag-lowdin.inp 0.07674874415138 OK ( 0.98 sec) H2O-rks-otcg-lowdin.inp 0.07674870925125 OK ( 0.35 sec) H2O-uks-diag-lowdin.inp 0.08364867485442 OK ( 0.98 sec) H2O-uks-otcg-lowdin.inp 0.08365011953171 OK ( 1.37 sec) H2O-rks-u_ramping.inp 0.04016157909288 OK ( 4.80 sec) H2O-uks-u_ramping.inp 0.04016672567443 OK ( 8.14 sec) H2O-rks-u_ramping_reset.inp 0.04016030368479 OK ( 6.40 sec) H2O-uks-u_ramping_reset.inp 0.04016518520147 OK ( 10.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-plus_u (41 of 275) done in 74.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-2 (51 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.132381008153519 OK ( 0.94 sec) H2_H2O_ec.inp -18.464108628179218 OK ( 2.15 sec) H2_H2O_ecprim.inp -18.407102543305772 OK ( 1.69 sec) 2H2O_ecmao.inp -34.083890171069200 OK ( 6.32 sec) 2H2O_ecmao2.inp -34.502439004195182 OK ( 40.36 sec) H2O_ec.inp -17.262953794247267 OK ( 1.47 sec) HF_ec_dipole.inp -24.891706036835355 OK ( 3.54 sec) HF_ec_field.inp -24.890870603139476 OK ( 3.52 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ec (44 of 275) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-12 (52 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408422718459 OK ( 4.23 sec) wfn_mix_1.inp -16.04727679178962 OK ( 2.17 sec) wfn_mix_2.inp -17.19408422718460 OK ( 8.52 sec) wfn_mix_loc-0.inp -17.18852591875706 OK ( 6.75 sec) wfn_mix_loc-1.inp -16.86459883779147 OK ( 2.18 sec) wfn_mix_loc_mark-0.inp -17.18852591875706 OK ( 6.96 sec) wfn_mix_loc_mark-1.inp -16.75084004876578 OK ( 1.57 sec) H2O_excit_emd.inp -0.166780672968E+02 OK ( 5.85 sec) H2O-delta-01.inp -16.81088193411485 OK ( 7.46 sec) H2O-delta-02.inp -17.17819891050900 OK ( 3.75 sec) H2O-delta-03.inp -16.81088185881686 OK ( 7.44 sec) H2O-delta-04.inp -17.17819854564586 OK ( 3.52 sec) H2O_added_mos_emd.inp -17.16616425765393 OK ( 2.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-3 (46 of 275) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kg (53 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-3 H+.inp 0.01842623370778 OK ( 0.35 sec) H+.TI.inp 0.01842623370778 OK ( 0.46 sec) He2H-.inp -0.64219584509881 OK ( 0.34 sec) H+-bloechl.inp 0.01842328533407 OK ( 0.29 sec) He2H-bloechl-md.inp -0.53855807719308 OK ( 0.55 sec) He2H-bloechl.inp -0.33998448719971 OK ( 0.29 sec) H2O-bloechl.inp -17.15579833528767 OK ( 1.61 sec) H2O-bloechl-Spl.inp -17.15578542650502 OK ( 1.56 sec) H2O-bloechl-restraint.inp -17.14839328265750 OK ( 2.20 sec) CN.inp 0.751382 OK ( 0.30 sec) rsgrid-dist-1.inp -1.71460241033636 OK ( 1.29 sec) 2H2O_bsse.inp -0.000221 OK ( 1.35 sec) 2H2O_bsse_r.inp -0.000221 OK ( 0.73 sec) 3H2O_bsse.inp -1.271011 OK ( 3.15 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 2.86 sec) OH-H2O-bsse.inp -0.112213 OK ( 5.30 sec) H2O-langevin-1.inp -17.14549194468291 OK ( 0.78 sec) H2O-langevin-2.inp -17.14566019286765 OK ( 0.61 sec) H2O-ref-1.inp -17.14023455320298 OK ( 0.85 sec) H2O-ref-2.inp -17.14023455845739 OK ( 0.62 sec) H2O-ata.inp -17.14619634495232 OK ( 0.75 sec) CN-lowdin.inp 1.000000 OK ( 0.33 sec) H-ROKS.inp -0.47437344093798 OK ( 0.46 sec) N-ROKS.inp -9.72861898224370 OK ( 0.65 sec) O2-ROKS.inp -31.86289250218325 OK ( 2.04 sec) H+solv1.inp -0.10460403923645 OK ( 1.52 sec) H2O-solv.inp -14.76967241543255 OK ( 1.30 sec) H2O-solv2.inp -14.76967241543257 OK ( 1.31 sec) H2O-xc_none.inp -13.34544293762802 OK ( 1.56 sec) dynamics.inp -15.53408184305612 OK ( 0.41 sec) CH3OH.inp - OK ( 0.38 sec) rsgrid-dist-2.inp -17.15330028606829 OK ( 1.20 sec) rsgrid-dist-3.inp -16.47649111001134 OK ( 2.04 sec) dynamics-2.inp -17.19699427513620 OK ( 1.51 sec) ghost_overlap.inp -17.10554013359490 OK ( 1.16 sec) ghost_overlap_vdw.inp -17.10561530430222 OK ( 1.04 sec) NO2-mulliken.inp 1.000000 OK ( 1.48 sec) NO2-lowdin.inp 1.000000 OK ( 1.47 sec) O2-UKS-GPW-relax_multip.inp -31.86509210053505 OK ( 0.56 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069242799 OK ( 4.08 sec) O2-UKS-OTdiag-relax_multip.inp -31.86509209577859 OK ( 18.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-3 (42 of 275) done in 106.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa (54 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756105672850 OK ( 20.17 sec) H2plus2_implicit_md.inp -0.480570779548885 OK ( 14.74 sec) Hplus_dbl_cstr_md.inp -0.240556884153806 OK ( 8.23 sec) H2O_dbl_cstr_otcg.inp -17.21985837788628 OK ( 9.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-1 (49 of 275) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-uks-1 (55 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-2 H2O-field-gopt.inp -5.76900010501961 OK ( 1.28 sec) H2O-field-gopt-lsd.inp -5.76960970095175 OK ( 2.20 sec) H2O-field.inp - OK ( 8.98 sec) H2O-field-lsd.inp -5.76948986131183 OK ( 0.71 sec) HF-field.inp -5.62817044142137 OK ( 1.36 sec) HF-field-gopt.inp -5.66007154853421 OK ( 0.99 sec) HF-field-debug.inp - OK ( 7.28 sec) HF-dfilter-debug.inp - OK ( 4.58 sec) HF-dfield-gopt.inp -5.66113975866155 OK ( 1.45 sec) HF-dfield.inp -5.66099020966660 OK ( 0.58 sec) HF-dfield-debug.inp - OK ( 3.82 sec) HF-loc-field.inp -5.65286303322644 OK ( 0.17 sec) HF-loc-field-gopt.inp -5.66976248349990 OK ( 1.48 sec) HF-loc-field-debug.inp - OK ( 1.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-2 (51 of 275) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-libxc (56 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-1 H2_ref.inp -1.160920966916433 OK ( 0.80 sec) H2_pao_exp.inp -1.160920889695207 OK ( 14.47 sec) H2_pao_fock.inp -1.160920879046421 OK ( 12.73 sec) H2_pao_rotinv.inp -1.160920882475582 OK ( 3.24 sec) H2_pao_gth.inp -1.160920853945160 OK ( 8.03 sec) H2_pao_MD.inp -0.116085622093E+01 OK ( 4.60 sec) H2_pao_exp_checkgrad.inp - OK ( 1.91 sec) H2_pao_fock_checkgrad.inp - OK ( 4.35 sec) H2_pao_rotinv_checkgrad.inp - OK ( 2.52 sec) H2_pao_gth_checkgrad.inp - OK ( 8.23 sec) H2_pao_fock_checkforces.inp - OK ( 2.66 sec) H2_pao_rotinv_checkforces.inp - OK ( 2.66 sec) H2O_hybrid_ML.inp -17.187378917400455 OK ( 1.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-1 (47 of 275) done in 80.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-2 (57 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-1 Ar-qmmm.inp -5.23877205328896 OK ( 0.29 sec) H2O-qmmm-gauss-1.inp -16.70851092184132 OK ( 4.74 sec) H2O-qmmm-gauss-2.inp -16.86188849951851 OK ( 0.65 sec) H2O-qmmm-gauss-3.inp -16.83342020737122 OK ( 0.84 sec) H2O-qmmm-gauss-4.inp -16.8201504947 OK ( 1.50 sec) H2O-qmmm-gauss-5.inp -16.86188849951851 OK ( 0.74 sec) H2O-qmmm-gauss-6.inp -16.78375982393304 OK ( 0.74 sec) H2O-qmmm-gauss-7.inp -16.89896479548539 OK ( 0.63 sec) H2O-qmmm-gauss-8.inp -16.87501328403041 OK ( 0.62 sec) H2O-qmmm-gauss-9.inp -16.69361998788293 OK ( 0.65 sec) H2O-qmmm-gauss-10.inp -16.76034008277385 OK ( 0.46 sec) H2O-qmmm-gauss-11.inp -16.5977721447 OK ( 0.78 sec) H2O-qmmm-gauss-12.inp -16.85836829399368 OK ( 0.69 sec) H2O-qmmm-gauss-13.inp -16.67363982385490 OK ( 1.24 sec) H2O-qmmm-none-1.inp -16.8984814276 OK ( 1.42 sec) H2O-qmmm-gauss-14.inp -17.1808434448 OK ( 3.23 sec) H2O-qmmm-gauss-15.inp -17.1591059585 OK ( 0.87 sec) H2O-qmmm-gauss-16.inp -17.1808130385 OK ( 1.33 sec) H2O-qmmm-gauss-17.inp -17.1808263887 OK ( 1.39 sec) H2O-qmmm-gauss-18.inp -17.4328106395 OK ( 2.77 sec) H2O-qmmm-gauss-19.inp -17.4328106395 OK ( 2.29 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414134874 OK ( 11.51 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.19552620361091 OK ( 14.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-1 (48 of 275) done in 75.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw-cubic (58 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.145691221376186 OK ( 5.34 sec) RI_RPA_H2O_overlap_metric.inp -17.145538849244105 OK ( 4.05 sec) RI_RPA_CH3.inp -7.415612316029163 OK ( 5.62 sec) RI_RPA_H2O_SYRK.inp -17.145691221376183 OK ( 4.54 sec) RI_RPA_minimax_H_atom.inp -0.510122901484697 OK ( 1.89 sec) RI_RPA_H2O_minimax.inp -17.145691263471381 OK ( 4.34 sec) RI_RPA_H2O_PBE0.inp -17.122863632433710 OK ( 5.27 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.125217824055749 OK ( 7.11 sec) RI_RPA_H2O_Obara_Saika.inp -17.160204463745487 OK ( 2.28 sec) RI_RPA_H2O_svd.inp -17.145632690184996 OK ( 4.57 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.145498315845781 OK ( 3.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa (54 of 275) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-xc (59 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kg H2_MD.inp -3.154884543971209 OK ( 9.09 sec) H2_MD-2.inp -3.154887617637847 OK ( 6.56 sec) H2_MD-3.inp -2.128219671911551 OK ( 4.04 sec) H2-libxc.inp -3.045353063882906 OK ( 0.43 sec) H2-libxc-ot.inp -3.045353063674066 OK ( 1.68 sec) H2-libxc-diag.inp -3.045353063886812 OK ( 0.86 sec) geo-phase-1.inp -2.229629129683529 OK ( 8.96 sec) geo-phase-2.inp - OK ( 0.09 sec) H2_KG-1.inp -3.085715087444293 OK ( 0.48 sec) H2_KG-2.inp -3.226998193721207 OK ( 1.80 sec) H2_H2O-xcLC.inp -18.143825548681004 OK ( 0.93 sec) H2_H2O-xcLLP.inp -18.143534965542067 OK ( 0.92 sec) H2_H2O-xcPW86.inp -18.143043341041846 OK ( 0.97 sec) H2_H2O-xcPW91.inp -18.142668217740219 OK ( 1.00 sec) H2_H2O-xcT92.inp -18.143724635395106 OK ( 0.95 sec) H2_H2O_ks.inp -18.130229623675394 OK ( 1.48 sec) H2_H2O_lsks.inp -18.130225855669188 OK ( 1.34 sec) H2-none.inp -3.359679854255816 OK ( 1.31 sec) H2_H2O-vdW.inp -18.149003391709389 OK ( 0.84 sec) H2_H2O-lri.inp 0.00011458 OK ( 3.79 sec) H2_H2O-kglri.inp -18.315742987495149 OK ( 3.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kg (53 of 275) done in 70.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-2 (60 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-12 water_3_dist_2.inp -0.146090953012E-03 OK ( 0.60 sec) water_3_dist_3.inp 0.125671951245E-02 OK ( 0.67 sec) water32_hbonds_3.inp -0.153983716098E-01 OK ( 0.15 sec) water32_hbonds_4.inp -0.306067373566E-01 OK ( 0.17 sec) water_massive.inp -0.643671130284E+01 OK ( 0.80 sec) water_3_dist_startC.inp -0.145189973903E-03 OK ( 0.79 sec) acn-3.inp - OK ( 0.84 sec) H2O-fixd-rest.inp 0.270339895452E-02 OK ( 0.17 sec) H2O-fixd-rest-2.inp 0.113616767819E-02 OK ( 0.16 sec) H2O-restraint_1.inp 0.302410439733E-02 OK ( 0.18 sec) H2O-restraint_2.inp 0.549027732099E-02 OK ( 0.15 sec) ethene_colv3.inp 0.444220660597E-02 OK ( 0.63 sec) nh3_4x6_fixd.inp -0.614486476805E+00 OK ( 0.43 sec) water_3_g3x3_fxd.inp -0.151680542408E-03 OK ( 0.53 sec) test_pair.inp -0.138093943980071 OK ( 0.07 sec) test_ub1.inp 3.217393655177664 OK ( 0.02 sec) test_ub2.inp 2.580760859555949 OK ( 0.02 sec) mfi.inp 0.433855168086E+00 OK ( 1.16 sec) water_3_dist_inter.inp 0.313590831335E-02 OK ( 0.77 sec) water_3_dist_inter2.inp -0.150416431078E-03 OK ( 0.85 sec) water_3_dist_mix.inp 0.237036295788E-02 OK ( 0.82 sec) H2O-constr_1_ext.inp -0.215250233163E-04 OK ( 0.16 sec) H2O-restraint_1_ext.inp 0.302410439733E-02 OK ( 0.20 sec) nh3_4x6_ext.inp -0.448911308961E+00 OK ( 0.44 sec) nh3_r4x6_ext.inp -0.448319509376E+00 OK ( 0.45 sec) water_3_g3x3_ext.inp 0.385661810330E-02 OK ( 0.84 sec) water_3_rg3x3_ext.inp 0.113447756830E-02 OK ( 0.69 sec) H2OFe-5_75-3.inp -0.468442186412E+01 OK ( 0.81 sec) H2OFe-5_75-4.inp -0.463709905128E+01 OK ( 0.87 sec) H2OFe-5_75-5.inp -0.463709905128E+01 OK ( 0.65 sec) H2OFe-5_75-6.inp -0.484120270229E+01 OK ( 0.75 sec) H2OFe-5_75-7.inp -0.506501402353E+01 OK ( 0.69 sec) water_3_dist_2_restr.inp 0.705966204145E-03 OK ( 0.67 sec) interface.inp -0.582242994901E+00 OK ( 0.11 sec) interface-2.inp - OK ( 0.10 sec) mfi_geo.inp 0.1229559807 OK ( 0.84 sec) mfi_geo2.inp 0.0119785072 OK ( 1.22 sec) mfi_geo3.inp 0.0000039863 OK ( 1.45 sec) nh3_fixd_x.inp -0.551955955308E+00 OK ( 0.52 sec) nh3_fixd_xy.inp -0.558215902527E+00 OK ( 0.68 sec) nh3_fixd_y.inp -0.546765909699E+00 OK ( 0.51 sec) nh3_fixd_z.inp -0.558873806830E+00 OK ( 0.69 sec) argon_opt_cell.inp -0.1961397750 OK ( 14.15 sec) argon_opt_cell_ks.inp -0.1951755683 OK ( 11.49 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.73 sec) Si_tersoff.inp -4.9278652447 OK ( 2.44 sec) nptf_ortho.inp -0.168009364660E+01 OK ( 0.44 sec) nptf_ortho_screen.inp -0.168087079523E+01 OK ( 0.35 sec) bonded-1.inp 0.163326996014E-02 OK ( 0.09 sec) bonded-2.inp -0.321706670827E+00 OK ( 0.12 sec) ch4legendre.inp 0.000337730329915 OK ( 0.01 sec) bonded-3.inp 0.168535489010E-02 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-12 (52 of 275) done in 100.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-2-2 (61 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-as-1 h2_gapw_2-2.inp -1.12703481947359 OK ( 2.80 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.66 sec) h2_gapw_2-3.inp -1.12703481947359 OK ( 2.74 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.71 sec) h2_gapw_2-4.inp -1.12703481947359 OK ( 3.61 sec) h2_gapw_2-4.inp 10.57997133 OK ( 3.13 sec) h2_gapw_pp_2-2.inp -1.12609343153656 OK ( 3.02 sec) h2_gapw_pp_2-2.inp 4.08439200 OK ( 2.63 sec) h2_gapw_pp_2-3.inp -1.12609343153656 OK ( 3.23 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 3.11 sec) h2_gapw_pp_2-4.inp -1.12609343153656 OK ( 3.67 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 3.30 sec) h2_gpw_pp_2-2.inp -1.12622646044782 OK ( 2.21 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.23 sec) h2_gpw_pp_2-3.inp -1.12622646044782 OK ( 2.21 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.44 sec) h2_gpw_pp_2-4.inp -1.12622646044782 OK ( 2.81 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.78 sec) h2o_gapw_2-2.inp -76.01197041050629 OK ( 3.22 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.43 sec) ch2_gapw_2-3.inp -38.91914381184124 OK ( 5.61 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.16 sec) ch2_gapw_pp_2-3.inp -6.51646227467061 OK ( 6.20 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 6.10 sec) ch2_gpw_pp_2-3.inp -6.51682932586246 OK ( 5.15 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 5.45 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-as-1 (50 of 275) done in 116.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-1 (62 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-2 H2_check.inp -0.037115662799135 OK ( 0.02 sec) O2.inp -23.350344185743431 OK ( 2.69 sec) H2O-3.inp -23.374149178307562 OK ( 10.07 sec) N3-rp_colvar.inp -270.215634431174408 OK ( 8.56 sec) Periclase.inp -44.998481897028569 OK ( 3.02 sec) Periclase_2.inp -42.823082175281115 OK ( 6.71 sec) H2O-MNDO-KDSOd.inp -351.37908064005376 OK ( 3.49 sec) LM-KSDO.inp -5270.28169316256844 OK ( 3.95 sec) LM-KSDO-D.inp -5270.37710158089249 OK ( 6.49 sec) SiO2.inp -2190.75485601995842 OK ( 7.81 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-2 (57 of 275) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa-axk (63 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035426581143 OK ( 3.06 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251470401 OK ( 3.32 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833455456 OK ( 3.59 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251474714 OK ( 8.20 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035426581142 OK ( 2.14 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446074736 OK ( 6.73 sec) H2O-hybrid-cam-lda0.inp -76.47215215214943 OK ( 2.18 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833455845 OK ( 7.82 sec) H2O-tpssx_libxc.inp -33.88300963208589 OK ( 1.49 sec) diamond_br89_libxc_uks.inp -11.06630465114332 OK ( 8.34 sec) diamond_br89_libxc.inp -11.06581270880662 OK ( 5.13 sec) H2O-tpss_lsd.inp -34.34060245665996 OK ( 4.20 sec) H2O-old_interface.inp -76.34479499905676 OK ( 0.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-libxc (56 of 275) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-1 (64 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 0.681317E+03 OK ( 5.28 sec) O2-UKS-NMR-2.inp 0.681793E+03 OK ( 6.26 sec) O2-UKS-NMR-3.inp 0.681222E+03 OK ( 5.24 sec) O2-UKS-NMR-4.inp 0.714205E+03 OK ( 1.90 sec) O2-UKS-NMR-5.inp 0.681807E+03 OK ( 6.11 sec) O2-UKS-NMR-6.inp 0.681793E+03 OK ( 6.65 sec) O2-UKS-NMR-7.inp 0.681071E+03 OK ( 6.55 sec) O2-UKS-NMR-8.inp 0.681793E+03 OK ( 6.37 sec) O2-UKS-NMR-9.inp 0.681173E+03 OK ( 5.43 sec) O2-UKS-NMR-10.inp 0.681231E+03 OK ( 6.20 sec) O2-UKS-NMR-11.inp 0.681804E+03 OK ( 6.21 sec) O2-UKS-NMR-12.inp 0.680232E+03 OK ( 6.55 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-uks-1 (55 of 275) done in 81.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-wfn-fitting (65 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.19 OK ( 3.94 sec) evGW_H2O_PBE_default_values.inp 17.47 OK ( 3.69 sec) G0W0_H2O_PBE_GAPW.inp 16.70 OK ( 4.42 sec) G0W0_H2O_PBE0.inp 16.72 OK ( 5.25 sec) G0W0_H2O_PBE0_30_pts.inp 15.61 OK ( 7.52 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.108489005355533 OK ( 5.43 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.191093644234019 OK ( 4.16 sec) G0W0_H2O_PBE_periodic.inp 16.47 OK ( 13.07 sec) G0W0_OH_PBE.inp 11.80 OK ( 7.29 sec) G0W0_kpoints_from_Gamma.inp 15.20 OK ( 2.65 sec) G0W0_OH_PBE_svd.inp 11.80 OK ( 7.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw-cubic (58 of 275) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lvlshift (66 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.230507405786938 OK ( 13.68 sec) RPA_AXK_H2O_svd.inp -17.230359322882041 OK ( 13.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa-axk (63 of 275) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw (67 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-xc 1He_PBE.inp -2.892132544940 OK ( 0.03 sec) 1He_PBEsol.inp -2.857059742372 OK ( 0.03 sec) 1He_PBE0.inp -2.894541926125 OK ( 0.03 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 ( 0.02 sec) 3He_PBE0.inp -1.898189558770 OK ( 0.02 sec) 3He_PBEsol0.inp -1.874085008704 OK ( 0.02 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 ( 0.03 sec) 1Ne_PBEsol0.inp -128.596981446281 OK ( 0.03 sec) 1H2_PBE.inp -1.15888443195058 OK ( 7.06 sec) 3H2_PBE.inp -0.79527067237622 OK ( 12.36 sec) 1H2_PBEsol.inp -1.14060061541955 OK ( 7.97 sec) 3H2_PBEsol.inp -0.77570074529879 OK ( 12.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-xc (59 of 275) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest (68 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-2 almo-fullx.inp -137.653869649567525 OK ( 2.50 sec) almo-no-deloc.inp -137.557304847844165 OK ( 2.14 sec) s-almo-no-deloc.inp -376.100830281439357 OK ( 3.71 sec) s-almo-no-deloc-odd-ne.inp -115.255611360340154 OK ( 4.04 sec) FH-chain.inp -98.108319996508911 OK ( 3.13 sec) ion-pair.inp -115.006279639495745 OK ( 24.20 sec) LiF.inp -127.539319485673417 OK ( 7.49 sec) zero-electron-frag.inp -98.728605260076506 OK ( 4.47 sec) matrix-iterate.inp -127.379124535159889 OK ( 8.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-2 (60 of 275) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-periodic (69 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-1 CO.inp -110.24233125201465 OK ( 0.33 sec) CO_xastphh.inp -100.25171072116628 OK ( 0.66 sec) CO_xastphh_r.inp -90.51322995242322 OK ( 1.08 sec) CO_xastpfh.inp -79.09997117400188 OK ( 1.67 sec) CH3SH_xastpfh_overlap.inp -430.51912534155161 OK ( 12.14 sec) CH3SH_xastpfh_list.inp -430.51907934798265 OK ( 3.37 sec) c8_pmix_gapw_all.inp -302.63376739633429 OK ( 3.93 sec) c8_pmix_gapw_all_xashh.inp -297.77088288753947 OK ( 3.30 sec) c8_broy_gapw_all.inp -303.76231051465811 OK ( 0.91 sec) c8_broy_gapw_all_xashh.inp -296.95066303779487 OK ( 7.37 sec) CO_xastpfh_gsot.inp -79.09997113686497 OK ( 2.69 sec) CO_xastpflex.inp -104.77564814878670 OK ( 5.39 sec) CO_xastpflex_c0.3l0.7.inp -96.35064344007920 OK ( 1.01 sec) CO_xastpflex_c0.3.inp -96.24333752598427 OK ( 0.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-1 (64 of 275) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-stda (70 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109223698 OK ( 4.97 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 4.49 sec) c2h2-gpw-off.inp -12.47387109223698 OK ( 4.71 sec) c2h2-gpw-off.inp 0.261219 OK ( 4.52 sec) c2h2-gpw-reduce.inp -12.47387109223698 OK ( 4.22 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 4.95 sec) c2h2-gpw-restore.inp -12.47387109223698 OK ( 4.52 sec) c2h2-gpw-restore.inp 0.261219 OK ( 4.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lvlshift (66 of 275) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-opt (71 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.62376488259133 OK ( 2.41 sec) ZrF2-PM6.inp -986.05934590959009 OK ( 0.84 sec) Hg_cat.inp -17.60873200000000 OK ( 0.14 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 ( 0.21 sec) FeC.inp -545.05816363206475 OK ( 0.24 sec) FeH_1cat.inp -427.83088810217504 OK ( 0.34 sec) FeH_7cat.inp -144.32569270051411 OK ( 0.22 sec) FeH_8cat.inp -46.77363824958216 OK ( 0.24 sec) FeH_9cat.inp 11798.83943644446845 OK ( 0.06 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33141968342261 OK ( 2.52 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.62376488259133 OK ( 2.57 sec) CH3Cl2.inp -675.24590158166939 OK ( 1.71 sec) c2h5cl.inp -567.95662868872785 OK ( 13.64 sec) sio2.inp -655.26147156432000 OK ( 4.52 sec) stp1.inp -1789.84713338782581 OK ( 0.24 sec) stp2.inp -1866.80999960499321 OK ( 0.30 sec) stp3.inp -1830.57737362865873 OK ( 0.26 sec) stp4.inp -1855.59205973407984 OK ( 0.24 sec) stp6.inp -1789.84713338782581 OK ( 0.22 sec) scan_zn_1w_cp2k.inp -282.31129947389235 OK ( 3.04 sec) zn_1w_debug.inp -329.29454943703956 OK ( 13.14 sec) H2O-32.inp -10178.11028409545725 OK ( 2.88 sec) O2-UKS-MNDO-relax_multip.inp -641.59778113983702 OK ( 0.43 sec) 2h2o_disp1.inp -649.05174548613343 OK ( 0.25 sec) 2h2o_disp2.inp -649.05174548613343 OK ( 0.23 sec) 2h2o_disp3.inp -649.14047694570968 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-2-2 (61 of 275) done in 77.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-6 (72 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.36850964071333 OK ( 6.99 sec) CH3-PBE0.inp -7.36936246287981 OK ( 5.25 sec) CH3-PBE0_TC.inp -7.35880126707156 OK ( 11.97 sec) CH4-HSE06.inp -8.07752172778803 OK ( 4.67 sec) CH4-HSE06_2.inp -8.07752172778804 OK ( 4.25 sec) CH4-HSE06_TC_2.inp -8.07752172778805 OK ( 7.25 sec) CH4-rsLDA.inp -8.48091146595462 OK ( 6.06 sec) CH4-PBE0.inp -8.07859057522772 OK ( 3.67 sec) CH4-PBE0_TC.inp -8.06493647354321 OK ( 7.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-wfn-fitting (65 of 275) done in 66.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-1 (73 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-1 c_1.inp -45.10384660417728 OK ( 5.04 sec) c_2.inp -45.68042106170537 OK ( 11.35 sec) c_3.inp -45.66762356227687 OK ( 6.80 sec) c_4.inp -45.66762356227687 OK ( 6.85 sec) c_5.inp -46.02680478900028 OK ( 3.84 sec) c_6.inp -45.65758013574263 OK ( 3.87 sec) c_gapw.inp -302.06260708591583 OK ( 6.50 sec) c_gapwxc.inp -45.66746891470719 OK ( 7.02 sec) cn_1.inp -49.27303752713164 OK ( 8.62 sec) c_dos.inp -45.65699752126646 OK ( 21.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-1 (62 of 275) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-4 (74 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506414045 OK ( 0.54 sec) H2O-gapw-all.inp -75.88129901177531 OK ( 0.58 sec) H2O-gapw-all_localize.inp 7.0288209649 OK ( 0.31 sec) H2O-gapw-all_localize_crazy.inp 7.0288209644 OK ( 0.33 sec) H2O-gapw-all_loc_list.inp 6.9876037457 OK ( 0.27 sec) H2O-gapwxc-gth.inp -17.16421780562357 OK ( 0.97 sec) H2S-gapw.inp -11.26886317831780 OK ( 0.41 sec) HF_gapw_all_LB.inp -98.78814781392136 OK ( 0.57 sec) OF_gapw_all_lsd_LB.inp -174.10093735008525 OK ( 1.28 sec) H-gapw-all.inp -0.49303180665610 OK ( 0.31 sec) He2-all.inp -5.00398521082518 OK ( 0.56 sec) He2-all-md.inp -5.02915069972233 OK ( 2.20 sec) H2O-gapw-gth-pvh.inp -17.16034506414045 OK ( 0.58 sec) H2O-gapw-all_noortho.inp -75.88145710711738 OK ( 0.91 sec) H2O-gapw-all_localize_noortho.inp 7.0317611594 OK ( 0.36 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.0317611684 OK ( 0.42 sec) Be_GAPW.inp -14.78558413889364 OK ( 0.44 sec) Na_atom.inp -154.80563563670998 OK ( 2.68 sec) h2o_dist.inp -17.10541211310300 OK ( 1.26 sec) H2S-gapw-gop.inp -11.25667348799479 OK ( 0.92 sec) H2S-gapw-ot.inp -11.03318649928666 OK ( 0.48 sec) H2S-gapw-gop-ot.inp -11.25777225805331 OK ( 1.48 sec) xrd.inp - OK ( 0.94 sec) HF_gapw_TPSS.inp -100.48684877596791 OK ( 23.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw (67 of 275) done in 64.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/MC/regtest (75 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349917E+00 OK ( 3.39 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212156E+00 OK ( 7.57 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452E+00 OK ( 1.94 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483E+00 OK ( 0.25 sec) CH2O_stda-xtb-s.inp 0.256889E-01 OK ( 0.28 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658E+00 OK ( 1.52 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329E+00 OK ( 3.11 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565E+00 OK ( 1.55 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391E+00 OK ( 2.73 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489E+00 OK ( 2.51 sec) H2O_tddfpt_stda-s-1.inp 0.173064E+00 OK ( 0.71 sec) NO_tddfpt_stda-s-1.inp 0.375613E+00 OK ( 2.50 sec) water_xTB.inp 0.185374E+00 OK ( 5.84 sec) water_xTBi_NTO.inp 0.185374E+00 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-stda (70 of 275) done in 52.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-mp2 (76 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest water_3.inp -0.127773471727E+02 OK ( 0.60 sec) mol.inp -0.713831957463E+02 OK ( 14.77 sec) h2_dbg_0.inp -0.752127006152E-02 OK ( 0.22 sec) h2_dbg_1.inp 0.744910443617E-01 OK ( 0.24 sec) h2_dbg_-2_2.inp -316.51427641772011 OK ( 0.03 sec) h2_dbg_-2.inp -14.74473538369448 OK ( 0.07 sec) water_3_fdbg.inp -348.94150458005095 OK ( 1.40 sec) water_3_fdbg_inv.inp -352.12828908277049 OK ( 1.84 sec) water_3_full.inp -12.8190719912 OK ( 0.96 sec) water_3_full_num.inp -12.8190719693 OK ( 1.03 sec) water_3_NOwalls.inp -0.127907027267E+02 OK ( 4.41 sec) water_3_walls.inp -0.127764135533E+02 OK ( 4.01 sec) water_3_walls_q.inp -0.127866977452E+02 OK ( 4.06 sec) zwitt.inp -0.336338875788E+02 OK ( 3.87 sec) mol_CSVR_gen1.inp -0.376904929147E+02 OK ( 5.09 sec) mol_CSVR_gen2.inp -0.376750907406E+02 OK ( 5.41 sec) mol_CSVR_gen3.inp -0.377007451987E+02 OK ( 5.44 sec) mol_sph_cut.inp -0.707096968263E+02 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest (68 of 275) done in 76.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-negf-fft (77 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943504501115 OK ( 2.50 sec) H2O-trunc-auto.inp -75.99943504501107 OK ( 2.02 sec) H2O-coul-0.inp -76.02314790926961 OK ( 1.78 sec) H2O-trunc-auto-md.inp -0.752385976544E+02 OK ( 4.14 sec) CH3-trunc-auto.inp -39.13005530688505 OK ( 2.83 sec) CH3-trunc-1.inp -39.36116309767802 OK ( 3.05 sec) CH3-trunc-auto-md.inp -0.387264301815E+02 OK ( 6.25 sec) CH3-coul-0.inp -39.39910229689126 OK ( 2.92 sec) h2o-respa.inp -76.02310918725003 OK ( 12.76 sec) h2o-respa_restart.inp -76.02267217094064 OK ( 8.87 sec) H2O-id-auto.inp -88.00800458675093 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-periodic (69 of 275) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-3 (78 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-negf-fft li_chain_kp.inp - OK ( 24.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-negf-fft (77 of 275) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-4 (79 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-6 ch4-gapw-1.inp 0.332896E+03 OK ( 2.33 sec) ch4-gapw-2.inp 0.333015E+03 OK ( 1.11 sec) ch4-gapw-3.inp 0.333051E+03 OK ( 2.27 sec) ch4-gapw-4.inp 0.333493E+03 OK ( 2.23 sec) ch4-gapw-5.inp 0.290901E+03 OK ( 1.45 sec) no-gapw-1.inp 0.243661E+04 OK ( 5.16 sec) no-gapw-2.inp 0.134947E+05 OK ( 1.92 sec) no-gapw-3.inp 0.135134E+05 OK ( 2.47 sec) no-gapw-4.inp 0.329471E+03 OK ( 4.90 sec) no-gapw-5.inp 0.163574E+05 OK ( 1.53 sec) ch4-gapw-1-distributed.inp 0.332896E+03 OK ( 2.35 sec) ch4-gapw-1-replicated.inp 0.332896E+03 OK ( 2.32 sec) no-gapw-1-distributed.inp 0.239542E+04 OK ( 5.07 sec) no-gapw-1-replicated.inp 0.239542E+04 OK ( 5.11 sec) w2_qmmm-1.inp 0.229358E+03 OK ( 2.09 sec) w2_qmmm-2.inp 0.230058E+03 OK ( 1.84 sec) w2_qmmm-3.inp 0.230140E+03 OK ( 1.16 sec) ch4-gapw-gpw-1.inp 0.163314E+03 OK ( 0.96 sec) no-gapw-gpw-1.inp 0.162123E+04 OK ( 1.46 sec) h2-gapw-1.inp 0.236339E+02 OK ( 0.50 sec) ch3m-gapw-1.inp 0.424976E+03 OK ( 1.79 sec) ch3p-gapw-1.inp 0.692084E+03 OK ( 1.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-6 (72 of 275) done in 71.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-debug (80 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/MC/regtest MC_QS.inp -51.34794469 OK ( 1.49 sec) MC_QS_restart.inp -51.34909000 OK ( 1.73 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.69 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 2.28 sec) GEMC_swap_box1.inp 0.55872200 OK ( 4.24 sec) canonical.inp 0.55333815 OK ( 0.17 sec) canonical_bias.inp 0.38566238 OK ( 0.41 sec) virial.inp -.723498E+03 OK ( 0.54 sec) hmc.inp -2.49775342 OK ( 11.17 sec) MC_QS_cluster.inp -123.50714373283506 OK ( 17.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/MC/regtest (75 of 275) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-4 (81 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-4 CO.inp -111.98853660284685 OK ( 0.52 sec) CO_xastpxfh.inp -92.34078808086225 OK ( 1.39 sec) CO_xastpxfh_locall.inp -92.76703520816096 OK ( 2.04 sec) CO_xastpxfh_150Ry.inp -92.84739365620369 OK ( 2.31 sec) CO_xastpxfh_pdos.inp -92.34078808086225 OK ( 2.37 sec) H2O_gpw.inp -17.10774257570864 OK ( 2.43 sec) Ne-BP.inp -128.04346037104071 OK ( 1.35 sec) H2O_gpw_full_gapw.inp -17.10774257570860 OK ( 2.29 sec) H2O_Onopaw.inp -17.10774257570875 OK ( 2.33 sec) H2O_allnopaw.inp -16.14000416632968 OK ( 5.99 sec) H2O_Hnopaw_pp.inp -14.67461500143793 OK ( 0.28 sec) H_hf_gapw_forcepaw.inp -0.42427650604843 OK ( 1.03 sec) H_hf_gapw_nopaw.inp -0.42419312869533 OK ( 0.88 sec) H_hf_gapw_nopaw_full.inp -0.42419312869533 OK ( 1.03 sec) H2O_Onopaw_gop.inp -17.10699808931148 OK ( 2.08 sec) Fe.inp -1169.32261586004483 OK ( 0.50 sec) H2O_constant_extpot_GAPW.inp -17.15693243216039 OK ( 2.14 sec) H2O_uniform_efield_GAPW.inp -17.15696477358603 OK ( 4.01 sec) O2_xas_beta_spin.inp -20.79715367779687 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-4 (74 of 275) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-negf (82 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.182557666877440 OK ( 5.69 sec) RI_MP2_H2O_MME.inp -17.054236987683783 OK ( 2.47 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.056851399834596 OK ( 4.36 sec) RI_MP2_CH3.inp -7.284101370683141 OK ( 3.78 sec) opt_basis_O_ext_init.inp -0.09704622667049 OK ( 6.09 sec) opt_basis_O_auto_gen.inp -0.09700204931142 OK ( 6.66 sec) opt_basis_O_num_func.inp -0.09706544012119 OK ( 6.14 sec) RI_MP2_CH3_auto.inp -7.283986189880406 OK ( 3.54 sec) RI_MP2_H2O_svd.inp -17.049450979835921 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-mp2 (76 of 275) done in 51.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-ri (83 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-opt geo_opt_bfgs.inp -35.282422070543738 OK ( 0.50 sec) geo_opt_cg_2pnt.inp -35.282422123859710 OK ( 0.40 sec) geo_opt_cg_fit.inp -35.282422125840121 OK ( 0.79 sec) geo_opt_cg_gold.inp -35.282422125930722 OK ( 0.76 sec) geo_opt_lbfgs.inp -35.282422125160906 OK ( 0.21 sec) cell_opt_direct_bfgs.inp -35.644084205321647 OK ( 0.68 sec) cell_opt_direct_cg_2pnt.inp -35.644084205340739 OK ( 0.91 sec) cell_opt_direct_cg_gold.inp -35.644084195146782 OK ( 2.08 sec) cell_opt_direct_lbfgs.inp -35.644084204116758 OK ( 0.41 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.644084174653585 OK ( 2.68 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.644084151646062 OK ( 1.52 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.644084203939443 OK ( 3.15 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.644084202208163 OK ( 2.54 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.644084188511620 OK ( 1.00 sec) cs_geo_opt_bfgs.inp -34.165775691654957 OK ( 0.53 sec) cs_geo_opt_cg_2pnt.inp -34.165775860241908 OK ( 0.43 sec) cs_geo_opt_cg_fit.inp -34.165775838192239 OK ( 1.10 sec) cs_geo_opt_cg_gold.inp -34.165775835825698 OK ( 0.98 sec) cs_geo_opt_lbfgs.inp -34.165775670048276 OK ( 0.21 sec) cs_cell_opt_direct_bfgs.inp -34.187395867233526 OK ( 0.82 sec) cs_cell_opt_direct_cg_2pnt.inp -34.187395869049034 OK ( 0.56 sec) cs_cell_opt_direct_cg_gold.inp -34.187395868578783 OK ( 1.72 sec) cs_cell_opt_direct_lbfgs.inp -34.187395866212178 OK ( 0.22 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.187394923767840 OK ( 1.82 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.187395694892814 OK ( 0.79 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.187395859430374 OK ( 1.68 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.187395867830446 OK ( 1.45 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.187395832793065 OK ( 1.13 sec) mc_cs_geo_opt_lbfgs.inp -136.663104867267322 OK ( 0.47 sec) cell_sym_cubic.inp -129.122479132936093 OK ( 1.64 sec) cell_sym_hexagonal.inp -129.052065325719411 OK ( 2.31 sec) cell_sym_monoclinic.inp -129.286370314693556 OK ( 1.96 sec) cell_sym_monoclinic_gamma_ab.inp -129.236926702906601 OK ( 1.82 sec) cell_sym_none.inp -129.286370320306844 OK ( 1.78 sec) cell_sym_orthorhombic.inp -129.286369453705504 OK ( 1.79 sec) cell_sym_rhombohedral.inp -129.034371050829492 OK ( 1.46 sec) cell_sym_tetragonal_ab.inp -129.236924339868096 OK ( 1.47 sec) cell_sym_tetragonal_ac.inp -129.221951268456735 OK ( 1.97 sec) cell_sym_tetragonal_bc.inp -129.123186086822329 OK ( 1.68 sec) cell_sym_tetragonal.inp -129.236924349163132 OK ( 1.53 sec) cell_sym_triclinic.inp -129.286370304144128 OK ( 2.05 sec) cell_opt_constraint_none.inp -1210.562919201913701 OK ( 1.22 sec) cell_opt_constraint_xy.inp -1210.460826328624307 OK ( 1.08 sec) cell_opt_constraint_z.inp -1210.524637046923090 OK ( 1.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-opt (71 of 275) done in 94.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-md (84 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-negf li_chain.inp - OK ( 21.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-negf (82 of 275) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-2 (85 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-1 Ar.inp -21.04944231395060 OK ( 0.55 sec) NO2_lsd.inp -41.80953286582597 OK ( 1.30 sec) Ar-2.inp -21.04944231395060 OK ( 0.51 sec) Ar-3.inp -21.04610871679242 OK ( 0.29 sec) H2O_tddfpt.inp - OK ( 3.67 sec) H2O-tddfpt-saop.inp -17.25120086999119 OK ( 7.19 sec) Ar-4.inp -21.02354170107191 OK ( 0.80 sec) Ar-5.inp -20.99356122928005 OK ( 0.38 sec) pyridine.inp -57.88808976772815 OK ( 0.86 sec) Ar-12.inp -20.98454527375587 OK ( 0.19 sec) Ar-6.inp -63.10192148105189 OK ( 0.28 sec) Ar-7.inp -63.10192148105187 OK ( 0.26 sec) Ar-8.inp -63.10192148105186 OK ( 0.33 sec) Ar-9.inp -63.29915444324034 OK ( 0.42 sec) Ar-10.inp -63.29916456439325 OK ( 0.41 sec) Ar-11.inp -63.29916456439327 OK ( 0.39 sec) Ar-13.inp -21.19887770475346 OK ( 0.92 sec) K2.inp -0.37652979317666 OK ( 0.63 sec) H2.inp -1.06345574964568 OK ( 0.21 sec) H2O-geoopt.inp -17.15265559026890 OK ( 1.07 sec) H2O-fixed.inp -17.15247383327702 OK ( 1.02 sec) h2o_dip_berry.inp 2.91646301 OK ( 0.34 sec) h2o_dip_iso.inp 2.88539751 OK ( 0.38 sec) H2-inpp.inp - OK ( 0.27 sec) vdW_PP_GRIMME.inp -0.00291071418172 OK ( 0.26 sec) core_pp_1.inp -17.06757316686474 OK ( 0.25 sec) core_pp_2.inp -16.52445511182577 OK ( 0.33 sec) vdW_PP_GRIMME_p1.inp -0.00136518419307 OK ( 0.08 sec) vdW_PP_GRIMME_p2.inp -0.03685997321302 OK ( 0.33 sec) Ar-fine-1.inp -21.10344502369165 OK ( 0.28 sec) H2O-none.inp -17.64549062000256 OK ( 0.23 sec) H2O-noheader.inp -17.64549062000256 OK ( 0.22 sec) h4.t1.inp -2.09271001057907 OK ( 0.27 sec) h4.t2.inp -1.16908577343929 OK ( 0.30 sec) h4.t3.inp -2.02728809228922 OK ( 0.26 sec) h4.t4.inp 2.20545334174386 OK ( 0.31 sec) h4.t5.inp -2.09271001057907 OK ( 0.26 sec) h2.t1.inp -1.13667556232085 OK ( 2.48 sec) h2.t2.inp -1.13667556232085 OK ( 2.87 sec) Li2-0-SCF-PBE.inp -3.49794779473646 OK ( 10.81 sec) Li2-1-nSCF-EV.inp -3.56444711606754 OK ( 0.48 sec) Li2-2-nSCF-EV93.inp -3.88884912686047 OK ( 0.48 sec) Li2-3-nSCF-EV93.inp 0.054496680776 OK ( 0.42 sec) Li2-4-nSCF-EV93.inp -0.128993904859 OK ( 0.40 sec) Ne_debug.inp -34.33457110264325 OK ( 2.44 sec) ghost_md.inp 0.00000000000000 OK ( 1.50 sec) hf.inp -19.51410572412968 OK ( 0.28 sec) He_PBE.inp -1.14398524502663 OK ( 0.67 sec) h2q.inp -0.76162210587785 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-1 (73 of 275) done in 91.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-2-1 (86 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754472903293 OK ( 3.57 sec) argon06.inp -85.18920856558478 OK ( 1.86 sec) argon07.inp -85.02497817793925 OK ( 3.96 sec) argon08.inp -85.02306261372534 OK ( 3.86 sec) argon09.inp -85.02787775598857 OK ( 2.40 sec) argon10.inp -85.02786470427102 OK ( 2.52 sec) argon11.inp -84.67837136855218 OK ( 3.78 sec) argon12.inp -84.67843111945308 OK ( 5.07 sec) argon13.inp -84.81673425605024 OK ( 3.06 sec) argon14.inp -84.69943317947244 OK ( 1.72 sec) argon-beef.inp -42.46387625350555 OK ( 5.39 sec) dftd3bj_t1.inp -0.00355123783846 OK ( 0.28 sec) dftd3bj_t2.inp -0.05897356220363 OK ( 1.40 sec) dftd3bj_t3.inp -0.00112424003807 OK ( 3.69 sec) dftd3bj_t4.inp -84.2983390350 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-3 (78 of 275) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lrigpw-2 (87 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-debug ch2o_t01.inp 0.108915750509E+01 OK ( 0.56 sec) ch2o_t02.inp 0.108915750509E+01 OK ( 0.50 sec) ch2o_t03.inp 0.114591982142E+01 OK ( 1.26 sec) ch2o_t04.inp 0.109829662200E+01 OK ( 3.40 sec) ch2o_t05.inp 0.226843652140E+02 OK ( 0.52 sec) ch2o_t06.inp 0.230117849452E+02 OK ( 1.18 sec) ch3br_nonbond_2.inp -11.78062819229339 OK ( 1.35 sec) ch3br_nonbond.inp -11.78062802267188 OK ( 0.24 sec) ch3br_atprop_nonbond.inp -11.78101985876921 OK ( 14.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-debug (80 of 275) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-4 (88 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.49553675525916 OK ( 3.46 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703448825145 OK ( 2.54 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711205541391 OK ( 2.91 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703448825146 OK ( 2.83 sec) MD-1.inp -8.09070010110679 OK ( 8.86 sec) MD-2_OT.inp -8.08815690728347 OK ( 9.05 sec) MD-2_no_OT.inp -8.08817594713195 OK ( 9.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-4 (79 of 275) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-4 (89 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.045112539846754 OK ( 0.62 sec) multipole_dip_qu.dbg_f_real.inp 0.045112873818486 OK ( 3.14 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929106187 OK ( 1.55 sec) multipole_dipole.dbg_f.inp -0.386352316921446 OK ( 1.14 sec) multipole_dipole.dbg_f_real.inp -0.386351982869722 OK ( 1.35 sec) multipole_dipole.dbg_f_rec.inp -0.387546869345776 OK ( 1.72 sec) multipole_quadrupole.dbg_f.inp -0.964925621204285 OK ( 1.21 sec) multipole_quadrupole.dbg_f_real.inp -0.964925621217121 OK ( 2.82 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475285621643 OK ( 2.13 sec) deca_ala_avg2.inp -0.104640393141E+01 OK ( 0.40 sec) deca_ala_noavg.inp -0.103615090453E+01 OK ( 0.25 sec) multipole_ch_dip.dbg_st.inp 0.000000013963 OK ( 1.55 sec) multipole_ch_dip_qu.dbg_st.inp 0.000000036256 OK ( 0.75 sec) multipole_ch_qu.dbg_st.inp 0.000000051375 OK ( 0.78 sec) multipole_charge.dbg_st.inp 0.000000001738 OK ( 0.25 sec) multipole_dip_qu.dbg_st.inp 0.000000032581 OK ( 0.68 sec) multipole_dipole.dbg_st.inp 0.000000010656 OK ( 1.63 sec) multipole_quadrupole.dbg_st.inp 0.000000057907 OK ( 1.89 sec) water_charge_no_array.inp -0.396436748361E-03 OK ( 1.23 sec) water_charge_array.inp -0.396436748361E-03 OK ( 1.65 sec) water_charge_no_array_ewald.inp -0.396497432807E-03 OK ( 1.05 sec) water_charge_array_ewald.inp -0.396497432807E-03 OK ( 0.97 sec) water_charge_no_array_pme.inp -0.396436685102E-03 OK ( 1.35 sec) water_charge_array_pme.inp -0.396436685102E-03 OK ( 1.47 sec) argon_atprop.inp -0.211229963864E+00 OK ( 1.56 sec) water_atprop_spme.inp 0.374760458659E-02 OK ( 1.45 sec) water_atprop_pme.inp 0.375555760821E-02 OK ( 3.40 sec) water_atprop_ewald.inp 0.375664704477E-02 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-4 (81 of 275) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-pol (90 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.84964 OK ( 4.20 sec) ch2o_pbe_rks_t_tddfpt.inp 3.21160 OK ( 3.76 sec) ch2o_pbe0_rks_s_tddfpt.inp 3.96469 OK ( 5.80 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.23197 OK ( 4.33 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.87160 OK ( 6.51 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.86884 OK ( 5.77 sec) no_pbe_uks_d_tddfpt.inp 0.28494 OK ( 5.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-2 (85 of 275) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-4 (91 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-md almo-md-full-scf.inp -136.705845207359829 OK ( 7.92 sec) almo-md-full-x-then-scf.inp -136.986095054991722 OK ( 12.53 sec) almo-md-no-aspc.inp -136.473484272129724 OK ( 4.45 sec) xalmo-scf-md.inp -136.705599283542284 OK ( 8.20 sec) almo-md.inp -136.622582484212387 OK ( 5.26 sec) almo-md-wannier.inp -136.473478973446618 OK ( 3.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-md (84 of 275) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-cdft (92 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600152043960 OK ( 5.93 sec) 2H2O_dpa_2.inp -34.38595268711738 OK ( 6.49 sec) 2H2O_dpa_3.inp -34.38555853147806 OK ( 6.83 sec) 2H2O_dpa_4.inp -34.32111672685198 OK ( 5.14 sec) 2H2O_dpa_5.inp -34.38555843467737 OK ( 7.92 sec) 2H2O_dpa_6.inp -34.32111677383998 OK ( 8.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lrigpw-2 (87 of 275) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw (93 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066005871 OK ( 7.21 sec) H2_dist_0.9_pao.inp -1.153696829899636 OK ( 7.59 sec) H2_dist_1.2_pao.inp -1.105593015895882 OK ( 6.49 sec) H2_dist_0.9_GP.inp -1.153605590903617 OK ( 0.45 sec) H2_dist_0.9_NN.inp -1.153602373733192 OK ( 2.85 sec) H2_dist_0.9_LAZY.inp -1.153510619360337 OK ( 0.52 sec) H2_GP_pot_checkforces.inp - OK ( 3.05 sec) H2_GP_overlap_checkforces.inp - OK ( 2.87 sec) H2_GP_r12_checkforces.inp - OK ( 2.96 sec) H2_LAZY_checkforces.inp - OK ( 3.14 sec) H2_NN_r12_checkforces.inp - OK ( 5.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-4 (88 of 275) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-1 (94 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-4 SiO2_lr_quad.inp -80.527386668859890 OK ( 4.72 sec) Al2O3.inp -202.455703790501275 OK ( 2.40 sec) gly_noangvel.inp -0.496541901720E+02 OK ( 4.30 sec) Co_complex.inp -134.129933982240800 OK ( 1.15 sec) N3_rp_md.inp -270.165560049583178 OK ( 9.41 sec) N3_dp_md.inp -270.165693708853723 OK ( 9.61 sec) N3_rp_dp_md.inp -270.165612978419688 OK ( 9.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-4 (89 of 275) done in 48.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-stress (95 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.93799524358218 OK ( 2.87 sec) H2O-hfx-identity.inp -75.70775582864476 OK ( 5.76 sec) H2O-hfx-periodic-ri-truncated.inp -66.83226303453101 OK ( 8.81 sec) H2O-hybrid-b3lyp.inp -76.15358900493749 OK ( 1.03 sec) CH-hfx-ri-mo.inp -37.91967383840002 OK ( 1.07 sec) CH-hfx-ri-rho.inp -38.26006228354383 OK ( 7.26 sec) CH3-ADMM.inp -7.36918928538464 OK ( 4.26 sec) CH3-hfx-converged.inp -7.21317273069529 OK ( 15.21 sec) Ne-hybrid-periodic-shortrange.inp -772.82989949227692 OK ( 16.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-ri (83 of 275) done in 72.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rpa-lr (96 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-2-1 H2O-MNDO.inp -351.41062851273364 OK ( 0.07 sec) c2h4.inp -311.78373390456750 OK ( 0.08 sec) ch2o.inp -475.58698781898659 OK ( 0.12 sec) ch4.inp -180.05471494670974 OK ( 0.06 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.34 sec) h2o_lsd.inp -348.56201315083570 OK ( 0.46 sec) h2op.inp -325.35457974557693 OK ( 0.13 sec) hcn.inp -346.49686119222838 OK ( 0.07 sec) hf.inp -499.98506659307856 OK ( 0.27 sec) nh4.inp -256.98965446201584 OK ( 0.16 sec) st.inp -2068.33296097919083 OK ( 0.97 sec) ch4-ot.inp -180.05385433112988 OK ( 0.35 sec) h2o_lsd-ot.inp -348.56201309940337 OK ( 6.77 sec) O-ROKS.inp -316.09951999999998 OK ( 0.04 sec) O2-ROKS.inp -641.56947944509807 OK ( 0.50 sec) NO2-ROKS.inp -746.41195758854076 OK ( 0.40 sec) hf_z.inp -499.28113628477763 OK ( 0.37 sec) h2o_meta.inp -0.127588615393E+02 OK ( 3.62 sec) H2O-PDDG.inp -327.87747718063758 OK ( 0.06 sec) b2h6_pm6.inp -191.26932146375458 OK ( 0.34 sec) ch2o_pm6.inp -440.23051289700760 OK ( 0.28 sec) hcn_pm6.inp -314.52868313880822 OK ( 0.24 sec) md.inp -233.396761017514791 OK ( 1.98 sec) O2-ROKS-PM6.inp -580.14588779285589 OK ( 0.48 sec) hcl.inp -279.22122951626682 OK ( 4.70 sec) hcl_ot.inp -279.22471953338788 OK ( 16.48 sec) hcl_z.inp -279.21403016786428 OK ( 4.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-2-1 (86 of 275) done in 69.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-1 (97 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.95332848940701 OK ( 3.73 sec) HeH-water-cdft-state-1.inp - OK ( 6.84 sec) HeH-water-cdft-state-2.inp - OK ( 5.47 sec) HeH-water-mixed-cdft-1.inp 0.318940758385 OK ( 2.47 sec) HeH-water-mixed-cdft-2.inp 0.318940758386 OK ( 2.90 sec) HeH-water-mixed-cdft-3.inp -2.564762047184033 OK ( 6.43 sec) HeH-water-mixed-cdft-4.inp -2.564762047316671 OK ( 7.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-cdft (92 of 275) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-1 (98 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-pol H2O-dimer-dangchang.inp -0.707149464407E-02 OK ( 0.10 sec) H2OandI-dangchang.inp -0.264972264736E+01 OK ( 9.80 sec) deca_cg.inp -0.710872118265617 OK ( 0.33 sec) deca_sc.inp -0.252779471272457 OK ( 0.57 sec) ethanol_cg.inp -0.092377428773621 OK ( 0.05 sec) ethanol_sc.inp -0.092377428770884 OK ( 0.07 sec) nacl_cg.inp -160.303854183954741 OK ( 1.62 sec) nacl_sc.inp -160.303854183864075 OK ( 2.44 sec) quartz_cg.inp 0.110910625643E+02 OK ( 13.70 sec) quartz_sc.inp 0.110910625668E+02 OK ( 12.97 sec) flibe.inp -0.117512040363E+01 OK ( 0.14 sec) fli_small1.inp 1.310083443876858 OK ( 0.04 sec) fli_small2.inp -0.280532103030175 OK ( 0.04 sec) fli_small3.inp -0.204261021617205 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-pol (90 of 275) done in 55.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-15 (99 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.847828958559909 OK ( 4.99 sec) H2O-ri-rpa-lr-mme.inp -16.851159582018894 OK ( 3.68 sec) H2O-rpa-axk-lr.inp -16.840956522837352 OK ( 8.94 sec) H2O-rpa-cubic-lr.inp -16.867724875643152 OK ( 4.71 sec) H2O-rpa-cubic-lr-mme.inp -16.857667482754088 OK ( 2.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rpa-lr (96 of 275) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-3 (100 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725419836 OK ( 4.17 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726265901 OK ( 4.38 sec) Ar_mixed_cuboidal.inp -21.07447022552327 OK ( 9.06 sec) Ar_mixed_cylindrical.inp -21.07447169544876 OK ( 9.08 sec) Ar_neumann_x_periodic_yz.inp -21.07468629467315 OK ( 1.12 sec) Ar_neumann_z_periodic_xy.inp -21.07468629467314 OK ( 1.22 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.07438829550814 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-1 (94 of 275) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest (101 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-4 he-gapw-1.inp 0.100307E+03 OK ( 0.71 sec) h2o-gapw-1.inp 0.458213E+03 OK ( 2.44 sec) ch4-gapw-1.inp 0.332896E+03 OK ( 2.22 sec) o2-gapw-uks-1.inp 0.754427E+03 OK ( 6.67 sec) he-gapw-no-soft-1.inp 0.807283E-06 OK ( 0.72 sec) c2h2_list-1.inp 0.287950E+03 OK ( 3.22 sec) no_list-1.inp 0.105739E+04 OK ( 5.49 sec) h2o-no2-selected-states-1.inp 0.459281E+03 OK ( 4.24 sec) h2o-no2-selected-states-2.inp 0.312521E+03 OK ( 6.69 sec) w2_3-selected-states-1.inp 0.364094E+03 OK ( 3.12 sec) w2_3-selected-states-2.inp 0.169809E+04 OK ( 1.36 sec) ch4-gapw-restart-1.inp 0.332896E+03 OK ( 2.19 sec) o2-gapw-uks-restart-1.inp 0.754417E+03 OK ( 6.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-4 (91 of 275) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-2 (102 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw G0W0_H2O_PBE0.inp -17.092199812564409 OK ( 2.64 sec) G0W0_H2O_PBE0_ADMM.inp -17.094819020855599 OK ( 3.48 sec) evGW_H2O_PBE.inp -17.052437673882693 OK ( 2.90 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.102203855202980 OK ( 6.44 sec) evGW_OH_PBE.inp -16.414920515709326 OK ( 4.16 sec) evGW_H2O_PBE_RI_HFX.inp -13.112474185097728 OK ( 2.24 sec) G0W0_H2O_PBE_periodic.inp -17.144843116441702 OK ( 10.24 sec) G0W0_H2O_PBE_pade.inp 16.22 OK ( 1.85 sec) evGW_OH_PBE_svd.inp -16.452864482261397 OK ( 4.17 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.176028671199603 OK ( 2.65 sec) scGW0_H2O_PBE.inp -17.118441200805613 OK ( 2.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw (93 of 275) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-epr-1 (103 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-stress H2O_stress_an.inp -5.25550168890E-01 OK ( 3.95 sec) H2O_stress_numdiag_mme.inp 7.71586254405E-02 OK ( 7.45 sec) H2_stress_num.inp -3.15708775874E+00 OK ( 7.70 sec) H2_stress_num_mme.inp -1.10003978491E+00 OK ( 8.66 sec) CH3_stress_an.inp 1.66383005775E+01 OK ( 9.22 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-stress (95 of 275) done in 43.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lrigpw (104 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-3 ch2o_t1.inp 0.182932E+00 OK ( 7.20 sec) ch2o_t2.inp 0.241502E+00 OK ( 9.51 sec) ch2o_t3.inp 0.182932E+00 OK ( 5.41 sec) ch2o_t4.inp 0.241502E+00 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt-3 (100 of 275) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-5 (105 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-1 H2O-NMR-1.inp 0.605916E+02 OK ( 2.47 sec) H2O-NMR-1_rst.inp 0.605916E+02 OK ( 2.04 sec) H2O-NMR-2.inp 0.605387E+02 OK ( 2.85 sec) H2O-NMR-3.inp 0.604205E+02 OK ( 2.26 sec) H2O-NMR-4.inp 0.751661E+02 OK ( 1.72 sec) H2O-NMR-5.inp 0.605387E+02 OK ( 2.68 sec) H2O-NMR-6.inp 0.605387E+02 OK ( 2.85 sec) H2O-NMR-7.inp 0.605916E+02 OK ( 2.47 sec) H2O-NMR-8.inp 0.605387E+02 OK ( 3.08 sec) H2O-NMR-9.inp 0.604205E+02 OK ( 2.42 sec) H2O-NMR-10.inp 0.605916E+02 OK ( 2.32 sec) H2O-NMR-11.inp 0.605387E+02 OK ( 2.87 sec) H2O-NMR-12.inp 0.606583E+02 OK ( 2.22 sec) H2O-NMR-1-postene.inp 0.605916E+02 OK ( 2.34 sec) H2O-NMR-1-postgeo.inp 0.641761E+02 OK ( 9.43 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-1 (97 of 275) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-3 (106 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-15 metadyn1.inp -0.465672945738E-02 OK ( 0.28 sec) metadyn2.inp -0.146726946152E-02 OK ( 0.34 sec) metadyn3.inp -0.465541396806E-02 OK ( 0.43 sec) metadyn4.inp -0.466434098306E-02 OK ( 0.31 sec) metadyn5.inp 0.260815657919E-02 OK ( 0.30 sec) metadyn6.inp -0.190599068492E-03 OK ( 0.42 sec) metadyn7.inp -0.339349055640E-03 OK ( 0.29 sec) metadyn8.inp 0.980940093151E-02 OK ( 0.29 sec) fixed_points.inp 17.200199874623529 OK ( 0.02 sec) mtd_test0.inp -0.752844452879E-02 OK ( 6.66 sec) mtd_test0_hill.inp -0.827793953456E-02 OK ( 6.56 sec) mtd_test0_cuthill.inp -0.876148634983E-02 OK ( 6.71 sec) mtd_test0_hillslow.inp -0.975271933341E-02 OK ( 6.18 sec) mtd_test0_cuthillslow.inp -0.980794744890E-02 OK ( 5.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-15 (99 of 275) done in 47.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-6 (107 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.85505731288054 OK ( 4.60 sec) H2_tz2p_lri_diag.inp -1.05776908393571 OK ( 1.56 sec) H2_tz2p_lri_ot.inp -1.10263848159770 OK ( 1.54 sec) O2_opt_lribas.inp 0.0001055025 OK ( 2.05 sec) O2_opt_lribas_contract.inp 0.0107132670 OK ( 1.79 sec) O2_debug_ints.inp - OK ( 1.26 sec) H2O_lri_stress.inp -17.14960221355952 OK ( 1.38 sec) H2O_lri_inv_autoselect.inp -17.14529622380651 OK ( 0.72 sec) H2O_lri_shg.inp -10.25090613732516 OK ( 1.00 sec) H2O_lri_molopt.inp -17.16068983988782 OK ( 6.44 sec) H2O_lri_ppl.inp 0.00096169 OK ( 4.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lrigpw (104 of 275) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-4 (108 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-epr-1 NO2-EPR-1.inp -0.133929E-02 OK ( 8.19 sec) NO2-EPR-2.inp -0.173885E-02 OK ( 9.97 sec) NO2-EPR-3.inp -0.140565E-02 OK ( 9.61 sec) NO2-EPR-keys-1.inp -0.137159E-02 OK ( 7.19 sec) H2Om.inp -75.90112324269239 OK ( 3.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-epr-1 (103 of 275) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mom-2 (109 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.02290735609940 OK ( 1.25 sec) dftd3_t5.inp -0.00012095226817 OK ( 1.20 sec) dftd3_t6.inp -84.2986351038 OK ( 2.37 sec) dftd3_t7.inp -84.2986244998 OK ( 2.50 sec) dftd3_t8.inp -0.00115782786021 OK ( 3.46 sec) dftd3_t9.inp -0.00115772641844 OK ( 1.34 sec) dftd3_t10.inp -0.00117296325816 OK ( 1.27 sec) dftd3_t11.inp -84.2986400085 OK ( 2.28 sec) dftd3_t12.inp -0.00117296325816 OK ( 1.28 sec) dftd3_t13.inp -0.00045037056834 OK ( 0.51 sec) dftd3_t14.inp -0.00022349123009 OK ( 0.36 sec) dftd3_t15.inp -0.00022349123009 OK ( 0.50 sec) dftd3_t16.inp -2.42360772710E-02 OK ( 1.32 sec) argon-vdW-DF1.inp -85.04054534692071 OK ( 0.96 sec) argon-vdW-DF2.inp -85.20254545254815 OK ( 0.87 sec) argon-vdW-DF-cx.inp -84.54205188165716 OK ( 0.90 sec) argon-vdW-DF1-C09.inp -84.50117957603226 OK ( 0.94 sec) argon-vdW-DF-optB88.inp -84.83650261177333 OK ( 1.50 sec) argon-vdW-DF-optPBE.inp -84.83934531955802 OK ( 1.52 sec) argon-vdW-DF2-b86r.inp -84.62927314675831 OK ( 0.99 sec) argon-vdW-DF-cx0p.inp -42.30332492815185 OK ( 3.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-2 (102 of 275) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-block (110 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-1 H2O.inp -17.13993294347304 OK ( 0.96 sec) H2O-print.inp -17.13993294347304 OK ( 3.09 sec) H2O-OT-1.inp -17.13993288711864 OK ( 1.26 sec) H2O-OT-2.inp -17.13993271169253 OK ( 1.12 sec) H2O-OT-3.inp -17.14010565296123 OK ( 3.78 sec) H2O-OT-4.inp -17.13983663796184 OK ( 0.72 sec) H2O-OT-5.inp -17.14028120016568 OK ( 0.37 sec) H2O-OT-6.inp -17.14023441038940 OK ( 1.98 sec) H2-1.inp -0.81434928939889 OK ( 0.97 sec) H2-2.inp -0.80551808334122 OK ( 0.76 sec) H2-3.inp -0.81893458480540 OK ( 0.98 sec) Ar-14.inp -20.95260103651541 OK ( 0.19 sec) Ar-15.inp -20.94915328744440 OK ( 0.39 sec) Ar-16.inp -20.95260103651541 OK ( 0.23 sec) Ar-17.inp -20.94915310647809 OK ( 0.32 sec) Ar-18.inp -20.95260103651541 OK ( 0.25 sec) Ar-19.inp -20.94915329488925 OK ( 0.35 sec) Ar-20.inp -20.95260103651542 OK ( 0.24 sec) Ar-21.inp -20.94915329581157 OK ( 0.31 sec) H2O-7.inp -16.61131960956055 OK ( 0.32 sec) H2O-8.inp -16.81098263922691 OK ( 1.35 sec) H2O-9.inp -16.81101028393627 OK ( 0.85 sec) H2O-10.inp -16.81101154661028 OK ( 0.85 sec) H2O-OT-ASPC-1.inp -17.13993294752104 OK ( 1.87 sec) H2O-OT-ASPC-2.inp -17.13994191008364 OK ( 1.41 sec) H2O-OT-ASPC-3.inp -17.13994199189048 OK ( 1.88 sec) H2O-OT-ASPC-4.inp -17.13994198373829 OK ( 1.83 sec) H2O-OT-ASPC-5.inp -17.13993068768173 OK ( 1.02 sec) H2O-OT-ASPC-6.inp -17.13941008477993 OK ( 1.01 sec) H2O-bs_input.inp -17.13993294347305 OK ( 0.85 sec) H2O-broyden-1.inp -17.16150836032286 OK ( 2.26 sec) H2O-broyden-2.inp -17.16049547937294 OK ( 2.04 sec) H2O-inverse_up.inp -17.14017488222628 OK ( 1.68 sec) H2O-magnetic.inp 0.00000000 OK ( 0.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-1 (98 of 275) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-2 (111 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest H2O-MNDO.inp -351.41062851273364 OK ( 0.08 sec) c2h4.inp -311.78373390456750 OK ( 0.08 sec) ch2o.inp -475.58698781898789 OK ( 0.13 sec) ch4.inp -180.05471494670974 OK ( 0.08 sec) ch4-restart.inp -180.05471494670988 OK ( 0.03 sec) h2o.inp -348.56201315272006 OK ( 0.25 sec) h2o_lsd.inp -348.56201315083558 OK ( 0.45 sec) h2op.inp -325.35457974557693 OK ( 0.11 sec) hcn.inp -346.49686119222838 OK ( 0.09 sec) hf.inp -499.98506659307861 OK ( 0.30 sec) nh4.inp -256.98965446201572 OK ( 0.17 sec) st.inp -2068.33296096916001 OK ( 0.95 sec) ch4-ot.inp -180.05385433112988 OK ( 0.36 sec) h2o_lsd-ot.inp -348.56201309940354 OK ( 6.92 sec) O-ROKS.inp -316.09951999999998 OK ( 0.03 sec) O2-ROKS.inp -641.56947944509977 OK ( 0.47 sec) NO2-ROKS.inp -746.41195754911382 OK ( 0.43 sec) c2h4_rm1.inp -306.76506723638994 OK ( 0.06 sec) h2op_2.inp -329.25843416852837 OK ( 1.11 sec) h2po4.inp -2630.34613336607663 OK ( 3.84 sec) geom.inp -5484.98115383714230 OK ( 5.30 sec) b2h6_pm6.inp -191.26932146375526 OK ( 0.32 sec) ch2o_pm6.inp -440.23051289700817 OK ( 0.29 sec) hcn_pm6.inp -314.52868313880776 OK ( 0.29 sec) H2O-MNDOD.inp -351.41062850631863 OK ( 0.41 sec) hcl.inp -277.98253318495546 OK ( 0.10 sec) brcl.inp -421.70439235431616 OK ( 0.11 sec) sih_x.inp -96.26092844300443 OK ( 0.11 sec) sih_y.inp -96.26092844300443 OK ( 0.09 sec) tio.inp -349.24954119989434 OK ( 0.14 sec) tio_noheader.inp -349.24954119989434 OK ( 0.12 sec) H2O-MNDO-si.inp -351.41062850810079 OK ( 0.07 sec) H2O-MNDO-si-nc.inp -351.41062851273364 OK ( 0.08 sec) h2o_gks.inp -312.50238362395936 OK ( 0.07 sec) h2o_gks_p.inp -312.50255232278636 OK ( 1.41 sec) h2o_gks_e.inp -312.28506268669236 OK ( 1.23 sec) ice-ewald-mol.inp -2502.02061965270150 OK ( 0.54 sec) ice-ewald-nomol.inp -2502.02061965270150 OK ( 0.52 sec) ice-ewald-r_cut.inp -2502.01852258319195 OK ( 0.35 sec) dimer_atprop.inp -697.08211512091998 OK ( 1.40 sec) h2o_vib.inp 1922.908914 OK ( 3.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest (101 of 275) done in 67.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-slab (112 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-3 NdF3.inp -16.30904020314352 OK ( 0.21 sec) h2o_rtp.inp -5.76549019124211 OK ( 3.63 sec) h2o_emd.inp -5.76683221354590 OK ( 3.24 sec) si8_wan.inp -14.36403406802529 OK ( 1.19 sec) si_kp.inp -14.75266668155257 OK ( 2.49 sec) tmol.inp -41.90853885813244 OK ( 0.87 sec) ch2o.inp -7.84456570305608 OK ( 0.27 sec) ch2o_print.inp -7.84456570305608 OK ( 0.40 sec) ch2o_cube.inp -7.84456570305607 OK ( 0.64 sec) ch2o_dens.inp -7.84456570305607 OK ( 1.15 sec) ch2o_loc.inp -13.55045387785812 OK ( 1.27 sec) ch2o_mos.inp -7.84456570305607 OK ( 0.69 sec) si_print.inp -14.75266668154360 OK ( 2.49 sec) si_band.inp -14.75266668154360 OK ( 2.11 sec) H2O-geo-pdos.inp -5.76984102056604 OK ( 0.31 sec) graphite-stm.inp -7.91352193418837 OK ( 2.01 sec) si_dos.inp -14.75266668154360 OK ( 1.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-3 (106 of 275) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-1 (113 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568154569 OK ( 5.04 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939353581142 OK ( 4.82 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211842868138 OK ( 6.50 sec) h2o_pbe0_admm-none_t1.inp -16.96838171290687 OK ( 5.53 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134031959952 OK ( 6.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mom-2 (109 of 275) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-5 (114 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466877797544 OK ( 4.27 sec) Ar_mixed_periodic_cuboidal.inp -21.07467013672460 OK ( 4.89 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822209009 OK ( 5.58 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626230254 OK ( 1.16 sec) Ar_neumann.inp -21.07453252008566 OK ( 8.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-1-2 (111 of 275) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-3 (115 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-5 JAC.inp -0.123353543684E+03 OK ( 10.45 sec) JAC_us.inp -0.123302841454E+03 OK ( 10.29 sec) JAC_gen.inp -0.125331681881E+03 OK ( 10.38 sec) arginine.inp 0.109450724370E+00 OK ( 0.28 sec) arginine0.inp 0.115267385339E+00 OK ( 0.25 sec) arginine_crossC.inp 0.115267385339E+00 OK ( 0.25 sec) water_reord.inp 0.183700943310E-02 OK ( 0.72 sec) phenobenz.inp 0.218738848257E+00 OK ( 0.37 sec) liquid.inp -0.857747949868E+02 OK ( 1.11 sec) wat125.inp -0.201482786158E+01 OK ( 0.45 sec) wat125_Tanneal.inp 125.766658 OK ( 0.34 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.35 sec) argon_GENPOT.inp -0.211229954170E+00 OK ( 0.70 sec) H2O-1-GENPOT.inp -0.170754712778E-03 OK ( 0.10 sec) H2O-1-GENPOT-2.inp -0.170754712778E-03 OK ( 0.12 sec) argon_GENPOT_fcc-ql.inp 0.737253314905E+00 OK ( 0.34 sec) H2OFe-5_75.inp -0.464085736111E+01 OK ( 0.60 sec) acn-2.inp - OK ( 0.93 sec) H2OFe-5_75-2.inp - OK ( 0.30 sec) I3.inp 0.130398739829E+02 OK ( 0.16 sec) water_tip4p.inp -0.111390529409E-01 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-5 (105 of 275) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kind (116 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.22 sec) CH4-PBE0_TC.inp -7.94392207394972 OK ( 3.90 sec) CH3-PBE0_TC.inp -7.34351803811805 OK ( 4.07 sec) CH3-PBE0_TC_LRC.inp -7.35848767039026 OK ( 5.80 sec) CH4-PBE0_TC_LRC.inp -7.96099821193423 OK ( 4.49 sec) farming-1.inp - OK ( 8.00 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.87196715853443 OK ( 1.29 sec) Ne-periodic-shortrange.inp -772.98184640121030 OK ( 5.09 sec) wB97X-V.inp -1.11098988553847 OK ( 2.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-4 (108 of 275) done in 46.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-3 (117 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-6 NaCl_fe.inp 0.127003379061E+01 OK ( 0.88 sec) water_3_ddist.inp 0.124331490580E-01 OK ( 0.61 sec) JAC_distr.inp -0.123353543684E+03 OK ( 12.06 sec) H2O-32_PME_distr.inp -0.611544181350E+00 OK ( 0.26 sec) cf_genpot.inp -0.437747928494E+00 OK ( 0.12 sec) Si_tersoff_rcut.inp -0.441068723056E+01 OK ( 0.82 sec) Si_tersoff.inp -0.441068723056E+01 OK ( 0.50 sec) Si_tersoff_2.inp -0.168775130786E+01 OK ( 3.03 sec) Si_tersoff_3.inp -0.759727944846E+01 OK ( 0.64 sec) C_tersoff.inp -0.971545611681E+02 OK ( 0.18 sec) SiH_tersoff.inp -0.343343965527E+01 OK ( 0.10 sec) ethene_colv1_g.inp 0.646562668092E-02 OK ( 0.69 sec) ethene_colv2_g.inp 0.176743868470E-01 OK ( 0.62 sec) nh3-meta-1_g.inp 0.110355972496E+00 OK ( 0.59 sec) water_3_ddist_g.inp 0.124331490580E-01 OK ( 0.66 sec) water_3_dist_g.inp -0.146090953012E-03 OK ( 0.75 sec) water_3_dist_centers.inp 0.123695356882E-03 OK ( 0.81 sec) water_3_dist_centers2.inp 0.111776817045E-02 OK ( 0.68 sec) water_3_dist_centers3.inp 0.396688628991E-02 OK ( 0.65 sec) cubane_15.inp 0.1143720633 OK ( 0.35 sec) cubane_0.inp 0.1143720633 OK ( 0.34 sec) cf_genpot_debug.inp - OK ( 0.24 sec) uo2_buckmorse_nve.inp -0.507683890563E+02 OK ( 1.10 sec) water_3_dist_xyz.inp 0.367836190353E-03 OK ( 0.59 sec) argon_ext.inp 0.184419373617E-01 OK ( 0.67 sec) extern_pot-test-01.inp -0.237349831229E+01 OK ( 0.07 sec) extern_pot-test-02.inp -0.237349831229E+01 OK ( 0.09 sec) extern_pot-test-03.inp -0.237349831229E+01 OK ( 0.10 sec) siepmann_sprik_top.inp -0.138487875314E-01 OK ( 0.38 sec) siepmann_sprik_fcc.inp -0.561022623398E-02 OK ( 0.41 sec) siepmann_sprik_OH.inp -0.757395723666E-01 OK ( 0.34 sec) siepmann_sprik_H3O.inp -0.559829150856E-01 OK ( 0.35 sec) siepmann_sprik_O.inp -0.576203680700E-01 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-6 (107 of 275) done in 59.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-3 (118 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-block H2-block-01.inp -5.92585104419150 OK ( 8.10 sec) H2-block-02.inp -5.92585104419150 OK ( 7.82 sec) H2-block-03.inp -5.92585104419150 OK ( 7.63 sec) H2-block-04.inp -5.92585104419150 OK ( 7.72 sec) H2-block-05.inp -6.05772455352532 OK ( 1.75 sec) H2-block-06.inp -5.79943194410817 OK ( 11.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-block (110 of 275) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-3 (119 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.36936246287982 OK ( 4.21 sec) CH3-BP-MO_NO_DIAG.inp -7.36936246287981 OK ( 3.90 sec) CH3-BP-NONE.inp -7.36784986947982 OK ( 4.51 sec) CH3-BP-NONE_OT_OFF.inp -7.39804794172732 OK ( 4.37 sec) CH3-BP-NO_CORR_GPW.inp -7.40339636702651 OK ( 3.17 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343348238 OK ( 5.32 sec) H2O-admm-emd.inp -0.167643118101E+02 OK ( 5.00 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-1 (113 of 275) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-1 (120 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 7.36 sec) hbn3_1h2o_ff_pyz.inp 29.69556150 OK ( 7.88 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 7.66 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 8.50 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 7.93 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-slab (112 of 275) done in 45.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-2 (121 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-3 CO.inp -113.27555193628893 OK ( 2.07 sec) CO_xastpxhh.inp -103.60211898341177 OK ( 5.72 sec) CO_xastpval.inp -113.27555193676123 OK ( 0.46 sec) CO_xastpxhh_loclist.inp -89.94440214383847 OK ( 1.33 sec) CO_xes_core1homo0.inp -112.77416154443729 OK ( 2.95 sec) CO_xes_core0.5.inp -103.51266887220305 OK ( 6.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-3 (117 of 275) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-dm (122 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.07712136198516 OK ( 3.03 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.07859057522772 OK ( 2.75 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.07921185105874 OK ( 2.74 sec) CH4-BP-CAUCHY.inp -8.07859057522772 OK ( 2.85 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.07921185105874 OK ( 2.97 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.45795647554813 OK ( 3.22 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.49529003343795 OK ( 3.75 sec) admm_dbcsr_thread_dist.inp -217.92582068613083 OK ( 8.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-3 (115 of 275) done in 37.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-5-vib (123 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kind ch2o_1.inp -22.56644338703073 OK ( 0.44 sec) ch2o_2.inp -22.56644338703076 OK ( 0.35 sec) ch2o_3.inp -59.93603129436770 OK ( 0.42 sec) ch2o_4.inp -59.93603129436771 OK ( 0.34 sec) ch2o_5.inp -22.56644338703073 OK ( 0.46 sec) ch2o_6.inp -59.93603129436782 OK ( 0.40 sec) ch2o_7.inp -22.56644338703076 OK ( 0.45 sec) ch2o_8.inp -22.56644338703073 OK ( 0.36 sec) ch2o_9.inp -22.56644338703073 OK ( 0.33 sec) H2_upf.inp -1.13501862923345 OK ( 4.38 sec) H2O_upf.inp -17.11482921299199 OK ( 7.36 sec) CH2O_upf.inp -22.74203963671805 OK ( 10.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kind (116 of 275) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pexsi (124 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232134670 OK ( 17.02 sec) H2O_mixed_periodic_cylindrical.inp -17.32193400041618 OK ( 7.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ps-implicit-2-3 (119 of 275) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-2 (125 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-1 almo-x.inp -137.653122943851031 OK ( 2.29 sec) almo-guess.inp -137.653042892989561 OK ( 4.81 sec) almo-scf.inp -137.652214083398292 OK ( 5.62 sec) almo-d.inp -85.963944792959268 OK ( 9.42 sec) almo-fullx.inp -137.653899517159886 OK ( 2.86 sec) almo-fullx-then-scf.inp -137.653043387279240 OK ( 3.84 sec) almo-then-wannier.inp -137.653091045566271 OK ( 2.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-1 (120 of 275) done in 39.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-7-2 (126 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.36936246287982 OK ( 4.43 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.40082080371464 OK ( 5.12 sec) CH3-BP-CAUCHY.inp -7.36936246287982 OK ( 3.88 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.40082080371464 OK ( 4.96 sec) CH4-BP-MO_DIAG.inp -8.07859057522773 OK ( 2.76 sec) CH4-BP-MO_NO_DIAG.inp -8.07859057522773 OK ( 2.72 sec) CH4-BP-NONE.inp -8.07630758920459 OK ( 2.71 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-2 (121 of 275) done in 34.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-lr (127 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.36936245523585 OK ( 5.75 sec) CH3-BP-NONE_DM.inp -7.36784986947982 OK ( 4.19 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.39804787149080 OK ( 4.35 sec) CH4-BP-NONE_DM.inp -8.07630758920477 OK ( 2.91 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.07712135364825 OK ( 2.95 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703448825146 OK ( 2.41 sec) H2+-BLOCKED-NONE_DM.inp -0.45795647554813 OK ( 3.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-admm-dm (122 of 275) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sparsity (128 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-5 si8_pmix.inp -31.29234300650716 OK ( 1.98 sec) si8_kerker.inp -31.15224294859118 OK ( 1.78 sec) si8_pulay.inp -31.16058546019449 OK ( 1.77 sec) si8_broy.inp -31.14863007620938 OK ( 1.83 sec) si8_pulay_md.inp -31.16148751713639 OK ( 7.49 sec) si8_pulay_skip.inp -31.16145405092691 OK ( 2.88 sec) si8_pulay_reduce.inp -31.16058546019466 OK ( 1.86 sec) si8_pulay_restore.inp -31.16058546019463 OK ( 1.82 sec) si8_pulay_inverse.inp -31.16058546019465 OK ( 1.86 sec) si8_pulay_inv_dbcsr.inp -31.16058546018972 OK ( 2.00 sec) si8_pulay_off.inp -33.01431207828379 OK ( 1.98 sec) si8_pmix_nosmear_mocubes.inp -31.18760296986722 OK ( 1.91 sec) si8_pulay_mocubes.inp -31.16058546019478 OK ( 1.98 sec) si7c_kerker_test4.inp -32.89092890929147 OK ( 2.12 sec) si7c_kerker_test4_nopmix.inp -32.96309487122835 OK ( 2.12 sec) si7c_pulay_gapw.inp -32.83710556026534 OK ( 3.03 sec) si7c_broy_gapw.inp -32.76991775845828 OK ( 3.30 sec) si7c_broy_gapw_a04_atomic.inp -32.83664474208431 OK ( 4.04 sec) si7c_broy_gapw_a04_restart.inp -32.70494373739008 OK ( 0.76 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202168873961 OK ( 3.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-5 (114 of 275) done in 68.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-polar (129 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.18 sec) wat_freq_norot.inp 1736.710173 OK ( 0.12 sec) wat_freq_freeze.inp -37.593284 OK ( 0.11 sec) wat_mode_sel.inp - OK ( 0.13 sec) wat_mode_sel_range.inp - OK ( 0.12 sec) wat_md_vib_init.inp 165.643771 OK ( 0.09 sec) ethene-vib-mode-sel-int.inp 0.005710 OK ( 0.56 sec) N3dye_geoopt.inp 0.5616272352 OK ( 11.65 sec) N3dye_vib_bfgs.inp 1503.828408 OK ( 2.09 sec) N3dye_vib_bfgs2.inp 1721.151829 OK ( 0.71 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 0.76 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 0.70 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.24 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 0.70 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-5-vib (123 of 275) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-grid (130 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.156508767453715 OK ( 0.33 sec) H2O-32-dftb-ls-8.inp -65.156509052448342 OK ( 0.48 sec) H2O-32-dftb-trs4-dyn.inp -32.574186126112366 OK ( 0.36 sec) H2_curvy-1.inp -27.808687287777055 OK ( 1.11 sec) H2_curvy-2.inp -27.808687287777055 OK ( 3.21 sec) H2_curvy-3.inp -27.808687287777055 OK ( 1.30 sec) H2O-chebyshev-01.inp -32.574187281046818 OK ( 1.56 sec) H2O-ewindow-01.inp -17.178459065026132 OK ( 6.26 sec) H2O-dft-ecube.inp -51.496123149381440 OK ( 3.82 sec) H2O-dipole.inp 0.48621123 OK ( 2.28 sec) H2O-restart-write.inp -51.496123149381432 OK ( 2.19 sec) H2O-restart-read.inp -51.496123418414129 OK ( 1.12 sec) H2O-restart-read-curvy.inp -51.496124073690837 OK ( 1.37 sec) H2O-curvy-prop.inp -17.163926787927799 OK ( 2.65 sec) H2O-dftb-tc2-1.inp -65.156509348969877 OK ( 0.35 sec) H2O-dftb-tc2-2.inp -65.156509348964889 OK ( 0.36 sec) ch4_DIIS-TRS4.inp -7.995026750654212 OK ( 0.61 sec) cho_DIIS-TRS4.inp -22.137028020221504 OK ( 1.05 sec) C_TRS4.inp -5.308659150054861 OK ( 20.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-3 (118 of 275) done in 70.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pexsi test_pexsi_md.inp -17.161733577340701 OK ( 8.76 sec) test_pexsi.inp -103.006481136746316 OK ( 4.49 sec) test_entropic_pexsi.inp -31.161826984958843 OK ( 11.95 sec) rho_mixing_pexsi.inp -43.839713739186010 OK ( 20.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pexsi (124 of 275) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-4 (131 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nonortho (132 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.049579373265985 OK ( 4.62 sec) H2O-mp2-gpw-lr.inp -16.964068900721966 OK ( 2.94 sec) H2O-ri-mp2-lr.inp -16.861821881786014 OK ( 3.68 sec) H2O-ri-mp2-lr-mme.inp -16.856287095033291 OK ( 11.85 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-lr (127 of 275) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-3 (133 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sparsity Ar-ref-1.inp -41.93881704587666 OK ( 1.03 sec) Ar-ref-2.inp -42.09263109461516 OK ( 1.20 sec) Ar-ref-3.inp -42.11488990470018 OK ( 5.33 sec) Ar-ref-4.inp -42.28547136845756 OK ( 6.72 sec) Ar-ref-5.inp -42.11488990470019 OK ( 2.77 sec) Ar-ref-6.inp -42.28547136845758 OK ( 3.70 sec) Ar-ref-7.inp -42.28547136845751 OK ( 3.80 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sparsity (128 of 275) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-trustr (134 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-polar h2o_LRraman.inp 0.006125121412 OK ( 0.36 sec) h2o_LRraman_loc.inp 0.009153812508 OK ( 6.12 sec) h2o_LRraman_noort.inp 0.023303680948 OK ( 1.26 sec) H2O_md_polar.inp 0.635637722131 OK ( 11.55 sec) xTB_LRraman.inp 0.804852847403 OK ( 0.22 sec) xTB_LRraman_loc.inp 0.804852847403 OK ( 0.30 sec) h2o_LRraman_LRI.inp 0.004262344597 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-polar (129 of 275) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-2 (135 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254477365 OK ( 0.23 sec) simple_non-ortho_grid_validate.inp -18.04976254477365 OK ( 0.33 sec) simple_non-ortho_grid_ref.inp -18.04976254477363 OK ( 0.25 sec) simple_non-ortho_grid_dgemm.inp -18.05635361765909 OK ( 0.34 sec) simple_ortho_grid_auto.inp -21.04944231395059 OK ( 0.44 sec) simple_ortho_grid_validate.inp -21.04944231395060 OK ( 0.55 sec) simple_ortho_grid_ref.inp -21.04944231395059 OK ( 0.45 sec) simple_ortho_grid_dgemm.inp -21.04944231897074 OK ( 0.49 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472391001 OK ( 3.52 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857472591239 OK ( 4.01 sec) H2O-1_ortho_grid_auto.inp -17.17857476450144 OK ( 2.80 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476455104 OK ( 2.88 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-grid (130 of 275) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-md-extrap (136 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-2 N3-1.inp -29.59821176167798 OK ( 0.29 sec) N3-2.inp -29.65932125326087 OK ( 1.24 sec) N3-3.inp -29.49104040642658 OK ( 1.54 sec) N3-4.inp -29.21393266857989 OK ( 1.47 sec) N3-5.inp -29.50636857431135 OK ( 2.49 sec) N3-6.inp -29.47155900749523 OK ( 1.36 sec) N3-7.inp -29.34245996480205 OK ( 1.53 sec) N3-8.inp -27.49588880552019 OK ( 0.94 sec) N3-9.inp -29.51855321607598 OK ( 0.97 sec) N3-10.inp -29.76885496566657 OK ( 0.71 sec) H2O-sic-ad-1.inp -16.09479367271415 OK ( 0.32 sec) H2O-sic-ad-2.inp -16.19211475613391 OK ( 0.48 sec) H-1.inp -0.48747822927140 OK ( 0.30 sec) H-2.inp -0.48747588716604 OK ( 0.19 sec) H2O-1.inp -15.42239209735920 OK ( 0.21 sec) H2O.inp -17.16150637179130 OK ( 0.99 sec) H2O-dist-1.inp -34.28553811389267 OK ( 0.48 sec) H2O-dist-2.inp -34.28553811389268 OK ( 0.39 sec) H2O-dist-3.inp -34.28553811389267 OK ( 0.37 sec) H2O-dist-4.inp -34.28553811389267 OK ( 0.45 sec) H2O-dist-8.inp -33.47012389900991 OK ( 0.22 sec) H2_trip.inp -0.71619563505473 OK ( 0.51 sec) C-sic-1.inp -5.25260234791279 OK ( 1.13 sec) C-sic-2.inp -5.28420620593516 OK ( 0.86 sec) C_ot.inp -5.33746454516257 OK ( 0.41 sec) C_fermi.inp -5.34109284627950 OK ( 0.38 sec) Al_fermi.inp -8.17296838715155 OK ( 1.40 sec) H2O-plan-2.inp - OK ( 1.33 sec) H2O-plan-3.inp - OK ( 4.25 sec) H2O-broy.inp -15.92280592863549 OK ( 0.46 sec) H2O-dist-17.inp -33.47012389900990 OK ( 0.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-2 (125 of 275) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-2 (137 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.78495160223384 OK ( 3.80 sec) H2O-hybrid-b3lyp_shortcut.inp -76.37338940401850 OK ( 1.94 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335312666 OK ( 2.06 sec) Li-hybrid-rcam-b3lyp.inp -7.44607732702192 OK ( 4.41 sec) Ne-hybrid-rcam-b3lyp.inp -128.87260245519275 OK ( 1.75 sec) Li-hybrid-MCY3.inp -7.46323602712937 OK ( 6.65 sec) Ne-hybrid-MCY3.inp -128.86159937473656 OK ( 2.79 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-3 (133 of 275) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-corr_dipm (138 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-4 4ring1.inp -596.99320480949882 OK ( 2.85 sec) 4ring2.inp -596.99253716836313 OK ( 2.82 sec) 5ring1.inp -747.21035426295759 OK ( 2.55 sec) 5ring2.inp -747.21035426295839 OK ( 2.60 sec) 5ring3.inp -747.20965558445243 OK ( 2.28 sec) 6ring1.inp -896.90110401255436 OK ( 2.83 sec) 6ring2.inp -896.90118006226942 OK ( 2.35 sec) 6ring3.inp -896.90058084917302 OK ( 2.56 sec) 6ring4.inp -896.90057395787517 OK ( 2.39 sec) 6ring5.inp -896.90289350254488 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-4 (131 of 275) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST (139 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nonortho graphite.inp -0.195249325152E+02 OK ( 0.78 sec) graphite2.inp -0.197272966923E+02 OK ( 0.93 sec) graphite3.inp -0.195249325164E+02 OK ( 0.79 sec) graphite-stm.inp - OK ( 7.20 sec) graphite-lumo.inp -15.517030 OK ( 1.86 sec) graph_b111.inp 2.15956187930E+01 OK ( 7.46 sec) graph_b111_gapw.inp 1.70660769658E+01 OK ( 10.09 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nonortho (132 of 275) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-2 (140 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.0552249668 OK ( 5.11 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885698960 OK ( 4.92 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272431 OK ( 4.96 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782867 OK ( 5.42 sec) si8_lsd_broy_stm.inp -30.92831595126393 OK ( 3.22 sec) si8_lsd_broy_wc_ene.inp 1440.4655687094 OK ( 2.14 sec) si8_lsd_broy_wc.inp 2032.3788471036 OK ( 2.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-2 (135 of 275) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-stress (141 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 2.77 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 8.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-corr_dipm (138 of 275) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-3 (142 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166674842983 OK ( 2.95 sec) H2O-meta.inp -17.16168353866056 OK ( 2.82 sec) H2O-meta_res0.inp -17.16173774136891 OK ( 1.35 sec) H2O-meta_res1.inp -17.16200759021129 OK ( 0.76 sec) H2O-meta_res2.inp -17.16019189141385 OK ( 1.90 sec) H2O-meta_res3.inp -17.16211383662708 OK ( 1.83 sec) H2O-tpss.inp -34.47564039700951 OK ( 1.22 sec) H2O-tpss_new.inp -34.47564039700952 OK ( 1.05 sec) farming.inp - OK ( 2.36 sec) H2O-meta_coord.inp -0.171568202245E+02 OK ( 3.33 sec) H2O-meta_coord_1.inp -0.171612333222E+02 OK ( 1.85 sec) H2O-meta_coord_2.inp -0.171568200698E+02 OK ( 1.76 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-2 (137 of 275) done in 35.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-1 (143 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-trustr BN-cg.inp -101.701385725784462 OK ( 4.99 sec) FHchain-dogleg.inp -99.282984855903322 OK ( 18.76 sec) water-ionic-md-cauchy.inp -33.942337065602487 OK ( 3.52 sec) ice-block-diag-trustr.inp -137.557304501045280 OK ( 10.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-trustr (134 of 275) done in 42.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-2-erf (144 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-md-extrap extrap-1.inp -34.29743922021757 OK ( 1.02 sec) extrap-2.inp -34.29743946996329 OK ( 1.20 sec) extrap-3.inp -34.29743946992826 OK ( 1.03 sec) extrap-4.inp -23.96820620700139 OK ( 1.30 sec) extrap-5.inp -34.29743946992826 OK ( 1.15 sec) extrap-6.inp -34.29743970376205 OK ( 1.02 sec) extrap-7.inp -24.76638357918693 OK ( 1.35 sec) extrap-8.inp -34.29743792263581 OK ( 0.96 sec) extrap-9.inp -34.29743942804507 OK ( 1.30 sec) extrap-10.inp -34.29743946992826 OK ( 0.98 sec) extrap-1-far.inp -34.03789069166127 OK ( 1.00 sec) extrap-2-far.inp -34.03789067208659 OK ( 0.92 sec) extrap-3-far.inp -34.03789067213825 OK ( 1.07 sec) extrap-4-far.inp -34.03789067214591 OK ( 0.99 sec) extrap-5-far.inp -34.03789067213825 OK ( 1.03 sec) extrap-6-far.inp -34.03789055570317 OK ( 1.10 sec) extrap-7-far.inp -34.03789064672532 OK ( 1.24 sec) extrap-8-far.inp -34.03789067213742 OK ( 1.03 sec) extrap-9-far.inp -34.03789088339508 OK ( 1.35 sec) extrap-10-far.inp -34.03789067213826 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-md-extrap (136 of 275) done in 41.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-5 (145 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.461096482420388 OK ( 0.19 sec) UO2-2x2x2-coord-scaled-3.inp -77.461096482422946 OK ( 0.17 sec) UO2-2x2x2-binary_restart-1.inp -77.451036391549238 OK ( 0.26 sec) UO2-2x2x2-binary_restart-2.inp -77.426819124310697 OK ( 0.31 sec) UO2-2x2x2-binary_restart-3.inp -77.401272663672373 OK ( 0.35 sec) UO2-2x2x2-binary_restart-4.inp -77.384190547741795 OK ( 0.39 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.496049328333243 OK ( 0.32 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.466826928839851 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.436664461699536 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.419916184934948 OK ( 0.40 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.451036422535751 OK ( 0.29 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.426818554410289 OK ( 0.30 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.401271299843827 OK ( 0.38 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.384189078997892 OK ( 0.30 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.496049653055763 OK ( 0.38 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.466826735735594 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.436663515105977 OK ( 0.45 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.419914424522574 OK ( 0.50 sec) UO2-switch2binary_restart-1.inp -77.426302152735047 OK ( 0.48 sec) UO2-switch2binary_restart-2.inp -77.379440574247937 OK ( 0.45 sec) UO2-switch2binary_restart-3.inp -77.372160495540086 OK ( 0.47 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.421184137358921 OK ( 0.52 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437600962788167 OK ( 0.33 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.436969918737759 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.440298183958078 OK ( 0.94 sec) UO2-2x2x2-non-harm-cs.inp -118.471207246616984 OK ( 0.98 sec) UO2-2x2x2-genpot_units.inp -77.461096432231145 OK ( 0.58 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.447361627232780 OK ( 0.34 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.423550550309457 OK ( 0.40 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.496676418722188 OK ( 0.44 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468200950219966 OK ( 0.78 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.451043466455332 OK ( 0.34 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.422933585101319 OK ( 0.58 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.508379553618425 OK ( 0.45 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726020459837 OK ( 0.81 sec) UO2-2x2x2-cascade-1.inp -77.223324647988321 OK ( 2.52 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.451043466455317 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799043114780 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.400354384089582 OK ( 0.28 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.451036391549252 OK ( 0.34 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.463066793266393 OK ( 0.42 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.402157165972937 OK ( 0.36 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.447361627232780 OK ( 0.31 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476040377197 OK ( 0.41 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.400614122543757 OK ( 0.35 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.451036391549238 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.463067373915521 OK ( 0.32 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.402162598499316 OK ( 0.37 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.448416774070537 OK ( 0.60 sec) UO2-2x2x2-geo_opt-cg.inp -77.448416774068150 OK ( 0.21 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.448416774070452 OK ( 0.25 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.530158827853825 OK ( 1.37 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.530158827278285 OK ( 0.17 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.530158827855360 OK ( 0.21 sec) UO2-4x4x4-fixd.inp -619.588154772236976 OK ( 0.54 sec) UO2-4x4x4-cs-fixd.inp 0.008410 OK ( 0.70 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 0.95 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 0.97 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-7-2 (126 of 275) done in 82.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hole-funct (146 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-2 H2-emd_CN.inp -0.902239685594E+00 OK ( 1.18 sec) H2-emd_EM.inp -0.902240019370E+00 OK ( 1.57 sec) H2-emd_ETRS_PADE.inp -0.902240019418E+00 OK ( 1.19 sec) H2-rtp_CN.inp -0.90223968344466 OK ( 1.04 sec) H2-rtp_ETRS_PADE.inp -0.90223968349591 OK ( 1.14 sec) H2-emd_restart.inp -0.902240019418E+00 OK ( 1.06 sec) H2-emd_restart-1.inp -0.902241027707E+00 OK ( 0.60 sec) H2-rtp_restart.inp -0.90223968349591 OK ( 0.93 sec) H2-rtp_restart-1.inp -0.90223968361437 OK ( 0.41 sec) H2-rtp-efield.inp -0.82968796540245 OK ( 1.57 sec) H2-emd-efield.inp -0.894866854824E+00 OK ( 2.09 sec) H2-emd-efield-ramp.inp -0.886674608727E+00 OK ( 1.78 sec) H2-emd-efield-custom.inp -0.902238072012E+00 OK ( 1.98 sec) H2-rtp_ETRS_ARNOLDI.inp -0.90223968349549 OK ( 0.86 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701469008 OK ( 2.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-2 (140 of 275) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-1 (147 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-stress ch3-admm.inp -7.17220679262E+00 OK ( 8.57 sec) ch3.inp 2.83902802056E+01 OK ( 4.94 sec) ch4-admm.inp -7.10695137959E+00 OK ( 6.78 sec) h2o.inp 1.26297506381E+01 OK ( 3.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-stress (141 of 275) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-bs (148 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417644796693 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061196072 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733560862246 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642686633920 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602230405 OK ( 0.22 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849696653665 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621682584685 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166178601 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069126082 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474165068 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332340555362 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023093564 OK ( 0.31 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456139048 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325018773841 OK ( 1.98 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925146547 OK ( 1.49 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718382167 OK ( 1.83 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336753631511 OK ( 2.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-2-erf (144 of 275) done in 26.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt (149 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-5 h2o-gapw-1.inp 0.458213E+03 OK ( 2.44 sec) h2o-gapw-3.inp 0.688564E+02 OK ( 2.23 sec) h2o-gapw-4.inp 0.427748E+03 OK ( 1.81 sec) o2-gapw-uks-1.inp 0.754417E+03 OK ( 6.60 sec) o2-gapw-uks-3.inp 0.106827E+04 OK ( 6.13 sec) o2-gapw-uks-4.inp 0.766313E+03 OK ( 4.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-5 (145 of 275) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-3 (150 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.808422055041113 OK ( 0.81 sec) H2-big-2.inp -27.808422055528236 OK ( 0.68 sec) H2-big-3.inp -27.808586398678834 OK ( 0.83 sec) H2-big-4.inp -27.808505168773856 OK ( 0.78 sec) H2-big-5.inp -18.233645147453629 OK ( 0.34 sec) H2-big-6.inp -18.233645147453629 OK ( 0.34 sec) H2-big-7.inp -27.808422055041120 OK ( 1.53 sec) H2-big-8.inp -27.808422055041117 OK ( 1.47 sec) H2-big-9.inp -27.808395635731451 OK ( 0.74 sec) H2-big-10.inp -27.861568467322293 OK ( 2.77 sec) H2-big-11.inp -27.861591054753582 OK ( 5.55 sec) H2-big-12.inp -27.808422055041117 OK ( 0.95 sec) H2O-32-se-ls-2.inp -91.844809918117363 OK ( 1.37 sec) H2-big-nimages.inp -27.808422055041127 OK ( 0.77 sec) H2O-32-dftb-ls-2.inp -32.574187281046818 OK ( 0.34 sec) H2O-32-dftb-ls-2-2.inp -32.566467816537347 OK ( 1.29 sec) H2O-32-dftb-ls-3.inp -65.156508566365304 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-1 (143 of 275) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-3 (151 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913408233 OK ( 6.29 sec) H2O_sccs_td_cd5_fg.inp -17.23638536606652 OK ( 7.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-1 (147 of 275) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-1 (152 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.83598205931274 OK ( 2.59 sec) CH_BeckeRoussel_R_1.0.inp -5.19566047832583 OK ( 3.12 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229710762994 OK ( 0.72 sec) H2O_BeckeRoussel_R_1.0.inp -13.79372850057247 OK ( 0.55 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.38058290241284 OK ( 0.27 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.41421605729745 OK ( 1.47 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240854822981 OK ( 0.53 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.53250307835359 OK ( 3.17 sec) CH_GV09_1.0.inp -4.43307760721636 OK ( 4.96 sec) H2O_GV09_1.0.inp -13.36025091212545 OK ( 6.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hole-funct (146 of 275) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-laplace-mp2 (153 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-3 silicon_cluster.inp -14.0002460043 OK ( 0.11 sec) silicon_cluster_2.inp -0.141634971034E+02 OK ( 0.24 sec) silicon_cluster_3.inp -14.5034022524 OK ( 0.14 sec) silicon_cluster_4.inp -14.5520435455 OK ( 0.42 sec) silicon_cluster_5.inp -14.5662767168 OK ( 0.16 sec) silicon_cluster_6.inp -0.145636857875E+02 OK ( 0.18 sec) al2o3.inp -0.281494799779E+03 OK ( 0.43 sec) al2o3-res.inp -0.281518554272E+03 OK ( 1.34 sec) nh3_4x6.inp -0.609069034682E+00 OK ( 0.42 sec) nh3_4x6_npt.inp -0.612567635316E+00 OK ( 0.34 sec) nh3_dist.inp -0.609068776607E+00 OK ( 0.36 sec) nh3_dist_npt.inp -0.612567549413E+00 OK ( 0.38 sec) cu_eam_0.inp 0.165412608009751 OK ( 0.29 sec) cu_eam_1.inp -0.409714991820E+01 OK ( 0.24 sec) cu_eam_2.inp -0.409677836585E+01 OK ( 0.33 sec) cu_eam_3.inp -0.089118611086518 OK ( 2.50 sec) NaCl.inp -0.754271873807E+02 OK ( 0.42 sec) NaCl-H2O.inp -0.848001875280E+01 OK ( 0.29 sec) water_2_TS.inp -0.0007023080 OK ( 1.74 sec) water_2_TS_CG.inp -0.0034700359 OK ( 4.02 sec) argon.inp -0.0001787063 OK ( 1.81 sec) 2d_pot.inp -0.3565450054 OK ( 0.08 sec) ace_ala_nme.inp -0.1185300854 OK ( 0.46 sec) ace_ala_nme-ambconn.inp -0.1185300850 OK ( 0.51 sec) ace_ala_nme-amber.inp -0.1090707150 OK ( 0.09 sec) agpt.inp -0.292077327941E+01 OK ( 0.64 sec) flibe_nopol.inp 0.112600280917E-01 OK ( 0.10 sec) fli_nopol_small1.inp 2.935980450547099 OK ( 0.04 sec) fli_nopol_small2.inp 0.008731955712438 OK ( 0.03 sec) fli_nopol_small3.inp 0.000003641354401 OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-3 (142 of 275) done in 44.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NNP/regtest-1 (154 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.22665380048717 OK ( 6.00 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239110424 OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-3 (151 of 275) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-5 (155 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST test_01.inp - OK ( 5.22 sec) test_02.inp - OK ( 0.91 sec) test_pw.inp - OK ( 0.18 sec) test_pw_02.inp - OK ( 0.04 sec) test_pw_03.inp - OK ( 0.02 sec) test_pw_04.inp - OK ( 15.43 sec) test_pw_05.inp - OK ( 0.02 sec) test_cp_fm_gemm_01.inp - OK ( 0.78 sec) test_cp_fm_gemm_02.inp - OK ( 0.49 sec) eig.inp - OK ( 0.03 sec) dbcsr_mm_blas.inp - OK ( 0.04 sec) dbcsr_multistack.inp - OK ( 0.14 sec) dbcsr_types.inp - OK ( 0.10 sec) dbcsr_blocks_01.inp 20978908949.261909 OK ( 0.18 sec) dbcsr_blocks_02.inp 21229174127.238155 OK ( 0.15 sec) dbcsr_blocks_03.inp 21561533688.640671 OK ( 0.18 sec) dbcsr_blocks_04.inp 21304439095.777740 OK ( 0.16 sec) dbcsr_blocks_05.inp 21455488291.450737 OK ( 0.18 sec) dbcsr_types_01.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_02.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_03.inp 272584373.29241335 OK ( 0.10 sec) dbcsr_types_04.inp 272584373.29241335 OK ( 0.12 sec) dbcsr_types_05.inp 272584373.29241335 OK ( 0.11 sec) dbcsr_io_1.inp - OK ( 0.07 sec) dbcsr_order_N.inp 1910924.8949438382 OK ( 2.74 sec) test_eri_mme_accuracy.inp - OK ( 1.05 sec) test_eri_mme_accuracy_longrange.inp - OK ( 0.90 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.82 sec) test_eri_mme_performance.inp - OK ( 2.32 sec) test_minimax.inp - OK ( 0.54 sec) test_shg_integrals_01.inp - OK ( 1.87 sec) test_shg_integrals_02.inp - OK ( 0.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/LIBTEST (139 of 275) done in 63.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-7 (156 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-bs cu2cl6_m1_std.inp -183.77482833886430 OK ( 4.67 sec) cu2cl6_m3_std.inp -169.43148332782445 OK ( 4.94 sec) cu2cl6_m1_clp6cud9.inp -183.98920658852018 OK ( 4.78 sec) cu2cl6_m3_clp6cud9.inp -183.76051965978803 OK ( 4.76 sec) o2.inp -31.67129696553264 OK ( 6.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-bs (148 of 275) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sos-mp2-lr (157 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.005053920483270 OK ( 4.58 sec) RI_laplace_MP2_CH3.inp -7.261764758835885 OK ( 5.04 sec) RI_laplace_MP2_CH3_svd.inp -7.261748732494379 OK ( 4.95 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-laplace-mp2 (153 of 275) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-3 (158 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.602948E+00 OK ( 0.76 sec) H2O_tddfpt-t-1.inp 0.304878E+00 OK ( 0.63 sec) NO_tddfpt-s-1.inp 0.348494E+00 OK ( 3.03 sec) NO_tddfpt-t-1.inp 0.359779E+00 OK ( 3.07 sec) H2O_tddfpt-s-2.inp 0.543390E+00 OK ( 0.71 sec) H2O_tddfpt-t-2.inp 0.548605E+00 OK ( 0.77 sec) NO_tddfpt-t-2.inp 0.358683E+00 OK ( 3.02 sec) H2O_tddfpt-s-3.inp 0.543390E+00 OK ( 0.71 sec) H2O_tddfpt-t-3.inp 0.579030E+00 OK ( 0.84 sec) NO_tddfpt-s-3.inp 0.350929E+00 OK ( 2.06 sec) NO_tddfpt-t-3.inp 0.358683E+00 OK ( 3.00 sec) H2O_tddfpt_NTO.inp 0.551476E+00 OK ( 1.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-tddfpt (149 of 275) done in 32.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-strong (159 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.861102330661947 OK ( 5.01 sec) H2O-sos-mp2-lr.inp -16.861066997407992 OK ( 4.66 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sos-mp2-lr (157 of 275) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-stress (160 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166137044 OK ( 0.51 sec) C4H10-qmmm-gauss-1.inp -27.99615935897712 OK ( 0.38 sec) C4H10-qmmm-gauss-2.inp -14.5644203760 OK ( 0.59 sec) C4H10-qmmm-gauss-3.inp -16.28646466174795 OK ( 1.06 sec) C4H10-qmmm-gauss-4.inp -14.20640099562943 OK ( 1.02 sec) C4H10-qmmm-gauss-5.inp -14.20640099562942 OK ( 1.04 sec) C4H10-qmmm-gauss-6.inp -14.20640099562917 OK ( 1.02 sec) C4H10-qmmm-gauss-7.inp -14.93841856837000 OK ( 1.04 sec) C4H10-qmmm-gauss-9.inp -14.5593809076 OK ( 0.50 sec) C4H10-qmmm-gauss-10.inp -58.7819435511 OK ( 0.58 sec) C4H10-qmmm-gauss-11.inp -69.4186451942 OK ( 1.36 sec) C11H24-qmmm-gauss-0.inp -27.4305594836 OK ( 1.23 sec) sio2-qmmm-gauss-1.inp -487.25602648630144 OK ( 1.01 sec) sio2-qmmm-gauss-2.inp -487.31898448582211 OK ( 0.87 sec) sio2-qmmm-gauss-3.inp -488.02714102063834 OK ( 0.62 sec) constr.inp -28.2314151411 OK ( 2.18 sec) C4H10-qmmm-gauss-12.inp -14.20640099562918 OK ( 1.05 sec) constr_hb_mm.inp -30.72831524249525 OK ( 1.51 sec) constr_hb_qm.inp -30.55019251858204 OK ( 1.54 sec) water_3_dist.inp -0.171314409828E+02 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-3 (150 of 275) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-2-swave (161 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-5 He2H-noconstraint.inp -5.88335521102490 OK ( 0.54 sec) He2H-cdft-state-1a.inp 1.594524947127 OK ( 1.27 sec) He2H-cdft-state-1b.inp 0.515235783271 OK ( 2.27 sec) He2H-cdft-state-2a.inp 1.994632273707 OK ( 2.12 sec) He2H-cdft-state-2b.inp 1.852668458844 OK ( 1.10 sec) He2H-mixed-cdft-1.inp -6.84813719578133 OK ( 0.98 sec) He2H-mixed-cdft-2.inp -7.90368523989595 OK ( 1.09 sec) He2H-mixed-cdft-3.inp -5.78009324693652 OK ( 0.69 sec) He2H-mixed-cdft-4.inp -6.73674733855055 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-5 (155 of 275) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-3 (162 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-strong atomic-water.inp -33.939454720716967 OK ( 6.45 sec) bn.inp -50.599959228811912 OK ( 5.50 sec) BNH2-sheet.inp -13.641848377424123 OK ( 4.12 sec) FH-chain.strong.inp -98.638850796748201 OK ( 1.78 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-strong (159 of 275) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-3 (163 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NNP/regtest-1 H2O-64_NNP_MD.inp 0.375124218267E+04 OK ( 3.46 sec) H2O_C-NNP_MD.inp 0.586488095231E+02 OK ( 0.26 sec) H2O-64_C-NNP_MD.inp 0.375124235844E+04 OK ( 3.73 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 0.375124841615E+04 OK ( 18.96 sec) H2O-64_C-NNP_biased_MD.inp 0.375124232248E+04 OK ( 3.86 sec) H2O-64_C-NNP_biased_MD_restart.inp 0.375124124406E+04 OK ( 3.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NNP/regtest-1 (154 of 275) done in 40.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-4 (164 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216400333 OK ( 2.16 sec) si8_broy_kry.inp -31.06534449823742 OK ( 3.91 sec) si8_broy_kry_r.inp -31.06537126807803 OK ( 7.36 sec) H2O-meta-mindisp.inp -0.171442928645E+02 OK ( 2.62 sec) H2O-meta-mindisp2.inp -0.171500041401E+02 OK ( 2.78 sec) si8_broy_lsd.inp -31.14863007679915 OK ( 3.05 sec) md-01.inp -0.116386167908E+01 OK ( 3.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-7 (156 of 275) done in 31.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-2 (165 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521130709 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408329913 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208430420 OK ( 0.21 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682754743670 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452860733718 OK ( 0.20 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123918724426 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951301942 OK ( 0.19 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867786991168 OK ( 0.24 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834967974591 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820135888607 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847144760651 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841635717048 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812153532483 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103491837 OK ( 0.35 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855954617379 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91861259602525 OK ( 0.66 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839462799582 OK ( 4.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-2-swave (161 of 275) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-laplace-mp2-cubic (166 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-stress LiH-stress-lda-rks.inp 1.43216316857E-02 OK ( 1.35 sec) LiH-stress-lda-uks.inp -5.41331233591E-02 OK ( 2.25 sec) LiH-stress-pbe-rks.inp 3.10592428841E-01 OK ( 1.94 sec) LiH-stress-pbe-uks.inp 1.15090744258E-01 OK ( 3.50 sec) SiC-stress-pbe-nlcc.inp -1.84632367133E+01 OK ( 1.54 sec) SiC-stress-tpss.inp 1.33145056113E+00 OK ( 8.04 sec) LiH-stress-pbe-uks-vdW.inp -2.66523490021E-01 OK ( 3.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-stress (160 of 275) done in 29.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-image (167 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.21 sec) HeH-cdft-newton-fd1.inp -2.432124886390637 OK ( 4.23 sec) HeH-cdft-md-newton-1-1.inp -2.438122049331579 OK ( 2.38 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661477585 OK ( 3.19 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661479106 OK ( 3.14 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966301762 OK ( 3.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-3 (162 of 275) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-4 (168 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 0.42 sec) TNF2_OPLS.inp -0.0322667243 OK ( 0.62 sec) H+.inp 0.016349647995117 OK ( 0.28 sec) ef.inp 0.000237442973528 OK ( 0.02 sec) h2o-32-g3x3-mult.inp -0.610881161775E+00 OK ( 0.18 sec) 1atom_multipole.inp 0.000000342644949 OK ( 0.09 sec) multipole_charge.inp -15.287642442896628 OK ( 0.04 sec) multipole_charge_check.inp -15.287641646632421 OK ( 0.03 sec) multipole_charge2.inp 6.596674009793626 OK ( 0.01 sec) multipole_charge3.inp 2.733060249900690 OK ( 0.02 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 ( 0.02 sec) multipole_dipole_quadrupole.inp -0.002019442612467 OK ( 0.02 sec) multipole_quadrupole.inp -0.001005395772078 OK ( 0.02 sec) multipole_zero.inp 0.113890035603410 OK ( 0.02 sec) deca_ala_include.inp -0.103615090453E+01 OK ( 2.33 sec) multipole_ch_dip.dbg_f.inp -1.244734914782993 OK ( 0.91 sec) multipole_ch_dip.dbg_f_real.inp -1.244734653855519 OK ( 1.25 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929487717490 OK ( 1.91 sec) multipole_ch_dip_qu.dbg_f.inp -0.425959838400946 OK ( 0.47 sec) multipole_ch_qu.dbg_f.inp -1.023163612537030 OK ( 0.53 sec) multipole_ch_qu.dbg_f_real.inp -1.023163702783028 OK ( 2.58 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514104959 OK ( 2.00 sec) multipole_charge.dbg_f.inp -0.448601140084368 OK ( 0.19 sec) multipole_charge.dbg_f_real.inp -0.445548301020569 OK ( 0.99 sec) multipole_charge.dbg_f_rec.inp -0.448621623307338 OK ( 0.23 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-3 (158 of 275) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-4 (169 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-3 HeH-noconstraint.inp -3.01067446615065 OK ( 1.12 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 1.55 sec) HeH-cdft-state-2.inp 1.819391902441 OK ( 1.67 sec) HeH-mixed-cdft-1.inp 509.054275708604 OK ( 0.40 sec) HeH-mixed-cdft-2.inp 509.054275708605 OK ( 0.34 sec) HeH-mixed-cdft-3.inp 544.950180203228 OK ( 0.34 sec) HeH-mixed-cdft-11.inp 616.641603574128 OK ( 0.39 sec) HeH-mixed-cdft-4.inp -2.432588089626565 OK ( 0.39 sec) HeH-mixed-cdft-5.inp -2.432588089626565 OK ( 0.40 sec) HeH-mixed-cdft-6.inp -2.438344396867007 OK ( 1.53 sec) HeH-mixed-cdft-7.inp -2.438344396867008 OK ( 1.47 sec) HeH-mixed-cdft-12.inp -2.84548287253444 OK ( 0.40 sec) HeH-mixed-cdft-8.inp 509.054275708606 OK ( 0.62 sec) HeH-mixed-cdft-9.inp -2.432588089626563 OK ( 0.63 sec) HeH-mixed-cdft-10.inp -2.438344396867027 OK ( 2.24 sec) HeH-mixed-cdft-13.inp -2.84548287253444 OK ( 0.56 sec) HeH-mixed-cdft-14.inp -2.432588089626564 OK ( 0.83 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-3 (163 of 275) done in 30.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-1-vib (170 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.253519557463594 OK ( 5.05 sec) H2O_ADMM_MP2.inp -17.098151921307778 OK ( 8.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-4 (169 of 275) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-2 (171 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.11673069976297 OK ( 2.80 sec) Cu-H2-qmmm-image-1-gpw.inp -1.11673069976297 OK ( 2.85 sec) Cu-H2-qmmm-image-2.inp -1.15440438005054 OK ( 2.49 sec) Cu-H2-qmmm-image-3.inp -1.11673069976316 OK ( 4.25 sec) Cu-H2-qmmm-image-4.inp -1.11520145054562 OK ( 1.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-image (167 of 275) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-2 (172 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-laplace-mp2-cubic RI_laplace_cubic_MP2_H2O.inp -17.006591086720075 OK ( 5.56 sec) RI_laplace_cubic_MP2_CH3.inp -7.262098964944009 OK ( 6.18 sec) RI_laplace_cubic_MP2_CH3_svd.inp -7.262098964944006 OK ( 6.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-laplace-mp2-cubic (166 of 275) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-gapw (173 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131513664181 OK ( 0.81 sec) c8_broy.inp -43.77621008751670 OK ( 1.04 sec) c8_broy_gop.inp -44.22132785401264 OK ( 2.04 sec) c8_broy_gapw.inp -41.31719460954723 OK ( 1.73 sec) c8_broy_gapw_gop.inp -41.82739236901082 OK ( 2.83 sec) Ne_nlcc_md.inp -70.15254024270344 OK ( 2.65 sec) c8_broy_elpa.inp -43.77621008751861 OK ( 0.91 sec) Ne_GAPW_nlcc_md.inp -70.17028025545592 OK ( 2.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-4 (168 of 275) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-2 (174 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-2 water_3.inp 0.247694666375E-02 OK ( 0.58 sec) water_3_g3x3.inp -0.146091283588E-03 OK ( 0.64 sec) water_3_dist.inp -0.146090953012E-03 OK ( 0.53 sec) water32_hbonds_2.inp -0.110790662421E+01 OK ( 0.20 sec) water_hbonds_dist.inp 0.757996144598E-04 OK ( 0.52 sec) ethene.inp 0.300193181240E-02 OK ( 0.40 sec) butane.inp 0.465913117368E-01 OK ( 0.81 sec) deca_ala.inp -0.103615090453E+01 OK ( 2.21 sec) deca_ala2.inp -0.103614456435E+01 OK ( 0.26 sec) deca_ala2_xyz.inp -0.101138910187E+01 OK ( 0.44 sec) deca_ala2_xyz_pdb.inp -0.102638371880E+01 OK ( 0.26 sec) deca_ala3.inp -0.103615090453E+01 OK ( 0.22 sec) deca_ala_reftraj.inp -0.103615090453E+01 OK ( 0.28 sec) deca_ala4.inp -0.104188113936E+01 OK ( 0.19 sec) deca_ala_reftraj2.inp -0.104188113933E+01 OK ( 0.24 sec) deca_ala_reftraj3.inp -0.104151553855E+01 OK ( 0.11 sec) deca_ala5.inp -0.962646116367E+00 OK ( 0.22 sec) h2po4.inp -0.793833783008E+01 OK ( 0.52 sec) multi_psf.inp -0.379512460146E+01 OK ( 1.43 sec) multi_frag.inp -0.417322869047E+01 OK ( 3.20 sec) multi_frag_check.inp -0.417322869047E+01 OK ( 1.99 sec) deca_ala_intern.inp 0.152799142866E+00 OK ( 0.12 sec) water_intern.inp 0.326709021725E-02 OK ( 0.07 sec) argon_msst.inp 0.400621469678E+03 OK ( 0.09 sec) argon_msst_damped.inp 0.393987889376E+03 OK ( 0.10 sec) h2.inp 0.0031286159 OK ( 0.02 sec) h2_parse.inp 0.0031286159 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-2 (165 of 275) done in 38.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-3 (175 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-2 Ne2.inp -257.638691612482432 OK ( 7.43 sec) H2O-02.inp -17.157097357547659 OK ( 6.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-2 (172 of 275) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-2 (176 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.88271046728138 OK ( 1.21 sec) C11H24-qmmmgapw-gauss-0.inp -28.0421973525 OK ( 1.53 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155475010 OK ( 5.53 sec) H2O-qmmm-hfx.inp -0.176043379384E+02 OK ( 4.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-gapw (173 of 275) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-chi-1 (177 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 0.010078 OK ( 1.14 sec) H2O-VIB-MS-INT-2.inp 0.010078 OK ( 1.08 sec) vib-mixed.inp 2160.693948 OK ( 2.73 sec) dip-mixed.inp -17.248506334913024 OK ( 0.60 sec) vib-int-mixed.inp 2284.489403 OK ( 11.96 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-1-vib (170 of 275) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-2 (178 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-3 H2O-03.inp -17.156342200276409 OK ( 4.61 sec) CH3_GPW.inp -7.299545357478566 OK ( 6.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-3 (175 of 275) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-nonscc (179 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-4 acn.inp -0.188181595734E+00 OK ( 1.09 sec) nh3-meta-1.inp 0.110355972496E+00 OK ( 0.52 sec) nh3-meta-ref.inp - OK ( 0.27 sec) nh3-meta-ref2.inp - OK ( 0.10 sec) nh3-meta-2.inp 0.103662033913E+00 OK ( 0.47 sec) ethene_colv0.inp 0.646389310857E-02 OK ( 0.56 sec) ethene_colv1.inp 0.646562668092E-02 OK ( 0.73 sec) ethene_colv1_npt.inp 0.171895688846E-02 OK ( 0.59 sec) ethene_colv2.inp 0.176743868470E-01 OK ( 0.58 sec) ethene_colv2_npt.inp 0.392783972534E-02 OK ( 0.94 sec) H2O-32_SPME_fp.inp -0.573500908078E+00 OK ( 0.75 sec) H2O-restraint.inp 0.160734238008E-02 OK ( 0.09 sec) ethene-restraint.inp 0.813931133124E-03 OK ( 0.29 sec) ethene-restraint2.inp 0.813931133125E-03 OK ( 0.29 sec) ethene-no-restraint.inp 0.800426170864E-03 OK ( 0.20 sec) ethene-ck-restraint.inp 0.800426170864E-03 OK ( 0.20 sec) H2O-restraint_3x3.inp 0.769155421055E-03 OK ( 0.08 sec) nh3-restraint4x6.inp 0.503664372190E-02 OK ( 0.22 sec) nh3-restraint-fixd.inp 0.276479131856E-02 OK ( 0.29 sec) loop.inp -0.110975214201E+01 OK ( 0.35 sec) pentadiene.inp 0.347129306924E-01 OK ( 0.13 sec) cyhex.inp 0.334467445119E-01 OK ( 0.14 sec) cycbut.inp 0.146699955633E+00 OK ( 0.22 sec) H2O-1.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-mul0.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-ovwr.inp -0.170754712777E-03 OK ( 0.10 sec) H2O-2-multi.inp -0.170754712777E-03 OK ( 0.09 sec) H2O-2-multi-pw.inp -0.170754712777E-03 OK ( 0.09 sec) h2o2_amber.inp 0.379102174525E-01 OK ( 0.10 sec) gly_amber.inp -0.734794690516E-02 OK ( 0.09 sec) mol_amber.inp -0.785339124023E-02 OK ( 0.08 sec) acn_respa.inp -0.161228239673E+00 OK ( 0.55 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.21 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 0.39 sec) nh3_wat-restraint-fixd-4.inp -0.0061030820 OK ( 0.21 sec) nh3_bfgs.inp -0.0000637288 OK ( 0.24 sec) nh3_bfgs_r.inp -0.0000637306 OK ( 0.18 sec) ethene_colv1_growth.inp 0.124972876295E-01 OK ( 0.56 sec) ethene_colv1_growth_lim.inp 0.877162065278E-02 OK ( 0.76 sec) H2O-restraint_2.inp 0.200251478411E-03 OK ( 0.17 sec) H2O-restraint_2r.inp 0.232271778520E-03 OK ( 0.13 sec) nh3-meta-walks_1.inp 0.709668226001E-03 OK ( 0.57 sec) nh3-meta-walks_2.inp 0.116427166940E-01 OK ( 0.74 sec) nh3-meta-walks_1r.inp 0.955868401521E-02 OK ( 0.55 sec) nh3-meta-walks_2r.inp 0.146633526501E-01 OK ( 0.45 sec) H2O-meta-combine.inp 0.104902138757E-02 OK ( 0.16 sec) lewis.inp -25.423499443424973 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-4 (164 of 275) done in 54.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-3 (180 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-1 Ac.inp -24338.791030113989 OK ( 0.07 sec) Ag.inp -5315.691187428829 OK ( 0.38 sec) Al.inp -242.815232497785 OK ( 0.25 sec) Am.inp -30427.792798441726 OK ( 0.41 sec) Ar.inp -526.694446799816 OK ( 0.22 sec) As.inp -2260.822276847675 OK ( 0.34 sec) At.inp -21838.167125322652 OK ( 0.05 sec) Au.inp -19017.203789898151 OK ( 0.11 sec) Ba.inp -8135.267022793038 OK ( 0.08 sec) Be.inp -12.028666750855 OK ( 0.06 sec) Bi.inp -21538.492056252428 OK ( 0.42 sec) B.inp -24.642996122822 OK ( 0.29 sec) Bk.inp -29092.102935137125 OK ( 0.20 sec) Br.inp -2573.230344502084 OK ( 0.04 sec) Ca.inp -36.624348718726 OK ( 0.06 sec) Cd.inp -4755.162250522540 OK ( 0.03 sec) Ce.inp -7580.953295739566 OK ( 0.18 sec) Cf.inp -32945.088998310624 OK ( 0.12 sec) C.inp -37.800453482378 OK ( 0.22 sec) Cl.inp -12.014421996940 OK ( 0.07 sec) Cm.inp -32145.587504855175 OK ( 0.12 sec) Co.inp -1380.064008932945 OK ( 0.21 sec) Cr.inp -1048.280115347610 OK ( 0.20 sec) Cs.inp -7783.852858866965 OK ( 0.35 sec) Cu.inp -1660.947580362261 OK ( 0.41 sec) Dy.inp -12424.359254432280 OK ( 0.25 sec) Er.inp -13365.376348109563 OK ( 0.22 sec) Es.inp -28975.418149043067 OK ( 0.03 sec) Eu.inp -11038.900942216147 OK ( 0.24 sec) Fe.inp -1269.185907354047 OK ( 0.04 sec) F.inp -24.155930244393 OK ( 0.07 sec) Fm.inp -31274.345815344728 OK ( 0.23 sec) Fr.inp -24256.533496930082 OK ( 0.24 sec) Ga.inp -141.305136524845 OK ( 0.09 sec) Gd.inp -10382.687670791556 OK ( 0.20 sec) Ge.inp -2076.605271023540 OK ( 0.49 sec) He.inp -2.855160426154 OK ( 0.04 sec) Hf.inp -14315.157855084753 OK ( 0.14 sec) Hg.inp -18489.969415112198 OK ( 0.47 sec) H.inp -0.457648648451 OK ( 0.04 sec) Ho.inp -12061.463640656406 OK ( 0.21 sec) I.inp -6277.337937891352 OK ( 0.03 sec) In.inp -5742.002592064525 OK ( 0.25 sec) Ir.inp -16809.392853649348 OK ( 0.34 sec) K.inp -599.894767798057 OK ( 0.03 sec) Kr.inp -1202.238539503373 OK ( 0.08 sec) La.inp -8907.178393448130 OK ( 0.09 sec) Li.inp -7.448964316275 OK ( 0.02 sec) Lr.inp -33560.761446558688 OK ( 0.14 sec) Lu.inp -13847.754838320014 OK ( 0.08 sec) Md.inp -32034.920390459061 OK ( 0.12 sec) Mg.inp -199.838235999810 OK ( 0.03 sec) Mn.inp -1148.426745992359 OK ( 0.19 sec) Mo.inp -7.280764062212 OK ( 0.05 sec) Na.inp -162.164361900050 OK ( 0.53 sec) Nb.inp -3788.706944734585 OK ( 0.17 sec) Nd.inp -9285.360557295486 OK ( 0.55 sec) Ne.inp -128.741292431383 OK ( 0.36 sec) Ni.inp -1507.584369129007 OK ( 0.36 sec) N.inp -54.324392743876 OK ( 0.10 sec) No.inp -32781.062987846883 OK ( 0.10 sec) Np.inp -26324.227023421812 OK ( 0.10 sec) O.inp -74.916452218172 OK ( 0.08 sec) Os.inp -16293.593739778888 OK ( 0.16 sec) Pa.inp -25009.637645804287 OK ( 0.18 sec) Pb.inp -19523.620036653585 OK ( 0.41 sec) Pd.inp -4937.941493761918 OK ( 0.40 sec) P.inp -341.025422074612 OK ( 0.67 sec) Pm.inp -9651.249736044902 OK ( 0.27 sec) Po.inp -20670.502303047506 OK ( 0.20 sec) Pr.inp -8895.969300207924 OK ( 0.14 sec) Pt.inp -16995.855824396458 OK ( 0.10 sec) Pu.inp -27028.459891878814 OK ( 0.40 sec) Ra.inp -14723.104398983769 OK ( 0.07 sec) Rb.inp -2936.319637163684 OK ( 0.39 sec) Re.inp -15779.783125021464 OK ( 0.10 sec) Rh.inp -4682.991529519681 OK ( 0.06 sec) Rn.inp -21819.776384259461 OK ( 0.47 sec) Ru.inp -4438.882360361491 OK ( 0.16 sec) Sb.inp -6310.230407621426 OK ( 0.19 sec) Sc.inp -758.665287388328 OK ( 0.12 sec) Se.inp -2401.120959563849 OK ( 0.26 sec) Si.inp -289.360567005379 OK ( 0.20 sec) S.inp -398.093297681921 OK ( 0.21 sec) Sm.inp -10038.122558654830 OK ( 0.37 sec) Sn.inp -6019.814831869673 OK ( 0.22 sec) Sr.inp -3129.388218546483 OK ( 0.15 sec) Ta.inp -14795.474901677373 OK ( 0.22 sec) Tb.inp -11229.649115708389 OK ( 0.12 sec) Tc.inp -4206.714144398868 OK ( 0.10 sec) Te.inp -6614.277191170444 OK ( 0.28 sec) Th.inp -24362.665311389985 OK ( 0.30 sec) Ti.inp -849.069869775764 OK ( 0.26 sec) Tl.inp -18964.980392422654 OK ( 0.12 sec) Tm.inp -12943.673231341236 OK ( 0.33 sec) U.inp -25598.130377186208 OK ( 0.63 sec) V.inp -941.660675122608 OK ( 0.07 sec) W.inp -15283.018032218459 OK ( 0.19 sec) Xe.inp -5307.534782330837 OK ( 0.18 sec) Yb.inp -13395.794054369175 OK ( 0.12 sec) Y.inp -3333.557345854176 OK ( 0.10 sec) Zn.inp -1699.535304184784 OK ( 0.08 sec) Zr.inp -3536.662607697581 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-1 (152 of 275) done in 103.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-filtermat (181 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.156509160977762 OK ( 0.31 sec) ace_ala_nme_pm6_01.inp -67.527159993652958 OK ( 1.26 sec) ace_ala_nme_pm6_02.inp -67.527159993653186 OK ( 1.40 sec) ace_ala_nme_pm6_03.inp -67.527159993653186 OK ( 1.36 sec) ace_ala_nme_pm6_04.inp -67.527160019356870 OK ( 0.85 sec) ace_ala_nme_pm6_05.inp -67.527160019356870 OK ( 0.95 sec) ace_ala_nme_pm6_06.inp -67.527160019356870 OK ( 1.06 sec) ace_ala_nme_pm6_07.inp -67.527159822622707 OK ( 1.24 sec) ace_ala_nme_pm6_08.inp -67.527159402693314 OK ( 1.25 sec) ace_ala_nme_pm6_09.inp -67.527159402693314 OK ( 1.26 sec) ace_ala_nme_pm6_10.inp -67.527164714464789 OK ( 1.05 sec) ace_ala_nme_pm6_11.inp -67.527159837484305 OK ( 1.00 sec) ace_ala_nme_pm6_12.inp -67.527159837484305 OK ( 1.11 sec) H2O-32-dftb-trs4.inp -32.574186126112366 OK ( 0.28 sec) H2O-32-dftb-ls-5.inp -65.156508922082025 OK ( 0.41 sec) H2O-32-dftb-ls-6.inp -65.156509160977762 OK ( 0.41 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-2 (174 of 275) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-3 (182 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-2 H2O-32_ewald.inp -0.611543935804E+00 OK ( 0.22 sec) H2O-32_PME.inp -0.611544181350E+00 OK ( 0.24 sec) H2O-32_SPME.inp -0.611545021294E+00 OK ( 0.26 sec) H2O-32_SPME_avg2.inp -0.605273198468E+00 OK ( 0.07 sec) H2O-32_SPME_res_1.inp -0.600749554011E+00 OK ( 0.10 sec) H2O-32_SPME_res_2.inp -0.589934803323E+00 OK ( 0.07 sec) H2O-32_SPME_res_3.inp -0.595881653299E+00 OK ( 0.09 sec) H2O-32_SPME_res_4.inp -0.608953026888E+00 OK ( 0.08 sec) H2O-32_NPT.inp -0.614523994245E+00 OK ( 0.25 sec) H2O-32_NPT_res_1.inp -0.597314905695E+00 OK ( 0.10 sec) H2O-32_NPT_res_2.inp -0.588376552563E+00 OK ( 0.33 sec) H2O-32_NPT_res_3.inp -0.601709162862E+00 OK ( 0.09 sec) H2O-32_NPT_res_4.inp -0.617383381810E+00 OK ( 0.10 sec) H2O-32_NPT_res_5.inp -0.614523994245E+00 OK ( 0.19 sec) water_IPBV.inp -0.774426618721E+01 OK ( 0.41 sec) water_IPBV_flex.inp -0.642809999464E+01 OK ( 0.44 sec) sod.inp 0.119421504330E+02 OK ( 0.25 sec) sod2.inp 0.119421504330E+02 OK ( 0.18 sec) H2O-32_SPME_fixed.inp -0.624623885392E+00 OK ( 0.72 sec) H2O-32_SPME_fixed_mol.inp -0.629346529701E+00 OK ( 0.76 sec) nacl_wat.inp -0.911029622425E+01 OK ( 1.10 sec) H2O-ST_debug.inp 0.000001978361 OK ( 1.97 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 ( 0.30 sec) H2O_cs_intra_debug.inp 0.00000000 OK ( 2.06 sec) H2O_cs_intra_debug.inp 0.00000157 OK ( 2.04 sec) H2O_cs_intra_geo_opt.inp -0.917699614533378 OK ( 0.40 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-2 (171 of 275) done in 36.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-2 (183 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-chi-1 H2O-chi-gpw-1.inp 0.212696E+03 OK ( 2.39 sec) H2O-chi-gpw-2.inp 0.212696E+03 OK ( 2.49 sec) O2-uks-chi-gpw-1.inp 0.102373E+03 OK ( 5.20 sec) O2-uks-chi-gpw-2.inp 0.102379E+03 OK ( 5.26 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-chi-1 (177 of 275) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-4 (184 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035426581143 OK ( 1.76 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352464728317 OK ( 2.47 sec) CH3-hybrid-handh-lsd.inp -39.50416074421387 OK ( 2.35 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374963535580 OK ( 2.34 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291303233 OK ( 2.40 sec) NE-hybrid-HSE03-lda.inp -128.91384797313992 OK ( 2.19 sec) NE-hybrid-HSE06-lda.inp -128.80112152310468 OK ( 1.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-2 (176 of 275) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-3 (185 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.294950523320637 OK ( 3.22 sec) CH3_B2PLYP_allelec.inp -39.834792818663509 OK ( 7.86 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-3 (180 of 275) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-4 (186 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.09 sec) HeH-cdft-newton-fd1backward.inp -2.80099212397950 OK ( 1.26 sec) HeH-cdft-newton-fd2.inp -2.71319422641060 OK ( 1.50 sec) HeH-cdft-newton-fd1central.inp -2.76357478548822 OK ( 1.46 sec) HeH-cdft-newton-ls-fd2backward.inp -2.44852744267430 OK ( 3.89 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.80098856516509 OK ( 0.89 sec) HeH-cdft-newton-contls-fd2backward.inp -2.43211811927291 OK ( 4.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-2 (178 of 275) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa-rse (187 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685757753357 OK ( 5.20 sec) Cubic_RPA_RSE_H2.inp -1.174785704101149 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ri-rpa-rse (187 of 275) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-1 (188 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-3 wfn_ex1.inp -636.12635377881054 OK ( 2.30 sec) wfn_ex2.inp -636.12635360967465 OK ( 1.96 sec) wfn_ex3.inp -636.12635356502778 OK ( 2.20 sec) wfn_ex4.inp -636.12635359100170 OK ( 2.62 sec) H2O-4.inp -636.04298707892769 OK ( 3.93 sec) LiH.inp 1.04528094398E+01 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-3 (182 of 275) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-epr-2 (189 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-nonscc ch2o-1.inp -5.82072731467941 OK ( 0.07 sec) ch2o-2.inp -5.82159061359820 OK ( 0.12 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 ( 0.04 sec) h2-2.inp -0.70875565358819 OK ( 0.04 sec) h2-3.inp -0.70875565358819 OK ( 0.04 sec) h2-4.inp -0.71042952969308 OK ( 0.11 sec) h2o-32_1.inp -131.08636939008778 OK ( 0.52 sec) h2o-32_2.inp -131.07999691054360 OK ( 0.53 sec) h2o-32_3.inp -131.07520911566397 OK ( 0.40 sec) h2o-32_4.inp -131.07520911521178 OK ( 2.62 sec) MoS.inp -2.99616182900092 OK ( 0.17 sec) n2.inp -4.86560729572791 OK ( 0.78 sec) s2.inp -4.83731808711857 OK ( 0.23 sec) ch2o_atprop.inp -5.81281420275335 OK ( 0.11 sec) MoS_atprop.inp -2.99616182900092 OK ( 0.16 sec) h2o-32_atprop.inp -131.08636939008778 OK ( 0.52 sec) co2_1.inp -8.55586246566686 OK ( 0.08 sec) co2_2.inp -8.55586246566685 OK ( 0.06 sec) co2_3.inp -8.55586246566685 OK ( 0.07 sec) si_kp1.inp -10.06358203475392 OK ( 0.94 sec) si_kp2.inp - OK ( 5.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-nonscc (179 of 275) done in 33.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw-ic-model (190 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-4 NEB-MIXED.inp -25.75721892260895 OK ( 2.10 sec) 2gly_IT-NEB-CV.inp -1.78745287537629 OK ( 3.16 sec) 2gly_IT-NEB-CV-res.inp -1.79824935496584 OK ( 1.19 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.84379295002026 OK ( 4.30 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.84513177218588 OK ( 3.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-4 (184 of 275) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rs-dhft (191 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-3 cc1.inp -45.38964266770502 OK ( 15.93 sec) bn1.inp 27 OK ( 0.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-kp-3 (185 of 275) done in 20.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-meta (192 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-filtermat Si_bulk8.inp -31.297821641265124 OK ( 4.60 sec) Si_bulk8-2.inp -31.297821641292668 OK ( 4.33 sec) Si_bulk8-3.inp -31.297821641296341 OK ( 4.00 sec) Si_bulk8-4.inp -31.297821641290270 OK ( 4.73 sec) Si_bulk8-5.inp -31.297821640138775 OK ( 4.16 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-filtermat (181 of 275) done in 27.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/xTB/regtest (193 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 2.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gw-ic-model (190 of 275) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-9 (194 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.141216327501120 OK ( 1.28 sec) H2O-32-xtb-ls-2.inp -46.150675466617479 OK ( 0.45 sec) H2O-32-xtb-ls-3.inp -92.315985244652140 OK ( 0.46 sec) H2O-32-xtb-ls-4.inp -92.315984055047466 OK ( 0.62 sec) H2O-32-xtb-ls-5.inp -92.315984900840064 OK ( 0.61 sec) H2O-32-xtb-ls-6.inp -92.315984055047466 OK ( 0.56 sec) H2O-32-xtb-ls-7.inp -92.315984880279345 OK ( 0.55 sec) H2O-32-xtb-ls-8.inp -92.315984903564384 OK ( 0.58 sec) H2O-xtb-tc2-1.inp -92.315984177510941 OK ( 0.59 sec) H2O-xtb-tc2-2.inp -92.315984177511325 OK ( 0.54 sec) H2O-32-xtb-trs4.inp -46.150675498649136 OK ( 0.39 sec) H2O-32-xtb-trs4-dyn.inp -46.150675498649136 OK ( 0.44 sec) h2o_vib.inp 1465.664690 OK ( 2.27 sec) tmol.inp -41.908538858132438 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/xTB/regtest-4 (186 of 275) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-1 (195 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.724767496356119 OK ( 4.35 sec) H2O-rsLDAlrMP2.inp -16.899255585036236 OK ( 4.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rs-dhft (191 of 275) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nlmo (196 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-epr-2 NO2-EPR-1.inp -0.344563E-02 OK ( 8.36 sec) NO2-EPR-2.inp -0.252817E-02 OK ( 2.60 sec) NO2-EPR-3.inp -0.358602E-02 OK ( 3.94 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-epr-2 (189 of 275) done in 18.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.132333052111392 OK ( 1.70 sec) dftd2_t1.inp -0.00291071418172 OK ( 0.19 sec) dftd2_t2.inp -0.00000858060151 OK ( 0.08 sec) dftd2_t3.inp -0.00013165830869 OK ( 0.08 sec) dftd2_t4.inp -0.02785607360072 OK ( 1.01 sec) dftd3_t1.inp -0.00147685198763 OK ( 0.34 sec) dftd3_t2.inp -0.00006284604445 OK ( 0.14 sec) dftd3_t3.inp -0.00021588485204 OK ( 0.33 sec) dftd3src1.inp -0.02610167828267 OK ( 2.79 sec) dftd3src2.inp -0.01190472610032 OK ( 5.74 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dft-vdw-corr-1 (188 of 275) done in 21.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-4 (197 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-8 (198 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-meta H2O-IP-meta.inp -0.171588390001E+02 OK ( 10.55 sec) acid_water_meta.inp -79.84585655596868 OK ( 2.46 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-meta (192 of 275) done in 15.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-1 (199 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.155346198262066 OK ( 5.47 sec) H2O_B2PLYP.inp -76.294872753305597 OK ( 3.72 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-1 (195 of 275) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest_2 (200 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-9 nlcc-mix.inp -18.10530459905861 OK ( 5.21 sec) C2H4_GRRM.inp -13.92453880694734 OK ( 0.34 sec) h2o_GRRM.inp 1465.664690 OK ( 2.24 sec) C2H4_frozen_GRRM.inp -13.92453880694735 OK ( 0.32 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 1.54 sec) C2H4_SCINE.inp -13.13721155240708 OK ( 0.34 sec) h2o_SCINE.inp 1465.664690 OK ( 1.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-9 (194 of 275) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-1 (201 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nlmo pipek_C6H6.inp 177.2020586603 OK ( 7.95 sec) Si-nlmos.inp 118.5296581662 OK ( 6.77 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nlmo (196 of 275) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/DFTB/regtest (202 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/xTB/regtest wdim_scc.inp -5.77017237051011 OK ( 0.20 sec) wdim_nonscc.inp -5.77017237051011 OK ( 0.19 sec) wdimmc_scc.inp -5.76659939309740 OK ( 0.17 sec) wdimmc_nonscc.inp -5.76659939309740 OK ( 0.23 sec) epc_1.inp -5.77019903377017 OK ( 0.23 sec) epc_2.inp -5.77017237051011 OK ( 0.25 sec) epc_3.inp -5.77019903377017 OK ( 0.29 sec) epc_4.inp -5.77021119370205 OK ( 0.27 sec) fdeb_1.inp - OK ( 1.74 sec) fdeb_2.inp - OK ( 1.69 sec) fdeb_3.inp - OK ( 1.19 sec) fdeb_4.inp - OK ( 1.73 sec) fdeb_5.inp - OK ( 1.49 sec) fdeb_6.inp - OK ( 1.84 sec) fdeb_7.inp - OK ( 2.31 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/xTB/regtest (193 of 275) done in 28.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-10 (203 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741138 OK ( 1.67 sec) crys_per_qmmm_anal.inp -0.03306937253977 OK ( 1.65 sec) crys_per_qmmm_spln.inp -0.03306936689296 OK ( 1.53 sec) crys_per_qmmm_none.inp -0.08375440741161 OK ( 1.06 sec) acn-qmmm-re.inp -14.78512402428058 OK ( 0.61 sec) acn-conn-1.inp -291.88277947841544 OK ( 1.41 sec) wat_nacl.inp -16.691503876246994 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-4 (197 of 275) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-2 (204 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.23 sec) HeH-cdft-secant.inp -2.43380161366971 OK ( 1.63 sec) HeH-cdft-broyden-bt1.inp -2.43247404298125 OK ( 2.89 sec) HeH-cdft-broyden-bt2.inp -2.43226496743073 OK ( 2.73 sec) HeH-cdft-broyden-bt1explicit.inp -2.43270792444350 OK ( 2.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-4-1 (199 of 275) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-3 (205 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-8 G87.inp -0.145433971013E+01 OK ( 1.90 sec) G87_2.inp -0.145433971013E+01 OK ( 2.08 sec) G96.inp -0.136974966200E+01 OK ( 2.13 sec) G96_ei_scale.inp -0.145768067252E+01 OK ( 2.17 sec) water.inp -0.217671791223E-04 OK ( 0.87 sec) water_vel.inp 0.326955141887E-03 OK ( 0.85 sec) water_2.inp 0.210987116850E-02 OK ( 0.99 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-8 (198 of 275) done in 17.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-4 (206 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-2 H.inp -0.499999999830 OK ( 0.26 sec) He_1.inp -1.399307796698 OK ( 0.03 sec) He_2.inp -1.336212351224 OK ( 0.02 sec) He_3.inp -1.416270865184 OK ( 0.03 sec) He_5.inp -1.408879880907 OK ( 0.03 sec) F_1.inp -24.171954774816 OK ( 0.10 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 ( 0.06 sec) F_5.inp -23.437623684262 OK ( 0.09 sec) U.inp -25598.253318868752 OK ( 5.79 sec) Ru.inp -15.9518066199 OK ( 2.35 sec) Ru_basis.inp -15.951806619855 OK ( 0.05 sec) Ru_conf.inp -15.9897774741 OK ( 4.18 sec) atom_1.inp -0.462506882641 OK ( 0.05 sec) atom_2.inp -0.356859139125 OK ( 0.06 sec) atom_3.inp -0.462506882641 OK ( 0.06 sec) atom_4.inp -0.146531730136 OK ( 0.06 sec) atom_5.inp -0.462506882641 OK ( 0.07 sec) atom_c1.inp -0.460470116001 OK ( 0.03 sec) atom_c2.inp -0.348633649362 OK ( 0.04 sec) atom_c3.inp -0.460470116001 OK ( 0.03 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 ( 0.02 sec) slater_1.inp -526.292493965898 OK ( 0.02 sec) slater_2.inp -24.243036046113 OK ( 0.23 sec) slater_3.inp -2.838751324071 OK ( 0.02 sec) slater_4.inp 8.063992740899 OK ( 0.03 sec) slater_5.inp 109583.1142107928 OK ( 0.04 sec) slater_6.inp 3762956.0627537626 OK ( 0.15 sec) slater_7.inp -2.8616551305 OK ( 1.35 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615443522 OK ( 0.21 sec) slater_10.inp -2.841058209720 OK ( 0.02 sec) Hg.inp -19601.624766750971 OK ( 2.69 sec) C.inp -37.799871796427 OK ( 0.24 sec) C_ADMM.inp -37.758721798836 OK ( 0.23 sec) C_tpss.inp -37.801438870459 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-2 (183 of 275) done in 53.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-md-lgvregion (207 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-1 H2O-01.inp -76.263035235012453 OK ( 4.96 sec) Li.inp -7.442887463667666 OK ( 6.20 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mp2-1 (201 of 275) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hirshfeld (208 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -0.913069017786E+01 OK ( 0.71 sec) nh3_g4x6_excl_qm.inp -0.913127863162E+01 OK ( 0.93 sec) water_colv_excl_mm.inp -0.128071776255E+02 OK ( 0.91 sec) water_colv_excl_qm.inp -0.128078086386E+02 OK ( 0.91 sec) water_fixd_excl_mm.inp -0.128094856912E+02 OK ( 0.51 sec) water_fixd_excl_qm.inp -0.128087667071E+02 OK ( 0.87 sec) water_g3x3_excl_mm.inp -0.128057061878E+02 OK ( 0.69 sec) water_g3x3_excl_qm.inp -0.128090813557E+02 OK ( 0.90 sec) Si_tersoff_qmmm.inp -3418.06809308968059 OK ( 3.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/SE/regtest_2 (200 of 275) done in 18.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-eda (209 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.22654049702957 OK ( 7.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sccs-2 (204 of 275) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-1 (210 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-eda almo-eda-x.inp -85.963743073058509 OK ( 8.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-almo-eda (209 of 275) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-1 (211 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497029995 OK ( 1.07 sec) langevin_regions-2.inp -34.29678091854694 OK ( 1.08 sec) langevin_regions-3.inp -34.28350497029996 OK ( 1.26 sec) langevin_regions-4.inp -34.28727330165906 OK ( 1.10 sec) langevin_regions-5.inp -34.36743843099327 OK ( 1.77 sec) langevin_regions-6.inp -34.36335813030995 OK ( 1.53 sec) langevin_regions-7.inp -34.37404120268137 OK ( 1.65 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-md-lgvregion (207 of 275) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine (212 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.2137074826 OK ( 2.48 sec) si8_lsd_broy_wc_list.inp 992.1693045587 OK ( 2.80 sec) si8_lsd_broy_wc_list_rst.inp 991.9475823667 OK ( 2.32 sec) si8_lsd_broy_fm0.2.inp -0.049499 OK ( 2.37 sec) c8_kerker.inp -44.11857062837823 OK ( 0.64 sec) c8_pmix.inp -43.56688833744317 OK ( 0.64 sec) c8_pmix_gapw.inp -41.11266625407762 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-6-3 (205 of 275) done in 19.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-2 (213 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/DFTB/regtest wdim_scc.inp -4.07355023693330 OK ( 0.12 sec) wdim_nonscc.inp -4.10498450145550 OK ( 0.09 sec) wdimmc_scc.inp -4.07060757309577 OK ( 0.10 sec) wdimmc_nonscc.inp -4.10169797261567 OK ( 0.10 sec) epc_1.inp -4.07357205844602 OK ( 0.14 sec) epc_2.inp -4.07355023693330 OK ( 0.10 sec) epc_3.inp -4.10500910796088 OK ( 0.14 sec) epc_4.inp -4.07358020377115 OK ( 0.14 sec) fdeb_1.inp - OK ( 1.63 sec) fdeb_2.inp - OK ( 1.58 sec) fdeb_3.inp - OK ( 1.44 sec) fdeb_4.inp - OK ( 1.73 sec) fdeb_5.inp - OK ( 1.22 sec) fdeb_6.inp - OK ( 1.51 sec) fdeb_7.inp - OK ( 1.98 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/DFTB/regtest (202 of 275) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-4 (214 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-10 ar3_angvel_zero_000.inp -0.189300330270E-03 OK ( 0.13 sec) ar3_angvel_zero_001.inp -0.281894421237E-03 OK ( 0.14 sec) ar3_angvel_zero_002.inp -0.187969911467E-03 OK ( 0.13 sec) water_2_angvel_zero_000.inp 0.419276310080E-02 OK ( 0.20 sec) water_2_angvel_zero_001.inp 0.434526284501E-02 OK ( 0.23 sec) water_2_angvel_zero_002.inp 0.654998307196E-03 OK ( 0.21 sec) nh3-meta-0.inp 0.110355972496E+00 OK ( 0.80 sec) nh3-meta-1.inp 0.239548069118E-01 OK ( 0.58 sec) nh3-meta-2.inp 0.646119453294E-02 OK ( 0.68 sec) nh3-meta-3.inp 0.256487807803E-02 OK ( 0.58 sec) nh3-meta-4.inp 0.152944525814E-01 OK ( 1.02 sec) c60_pl_pl_angl1_restr.inp -0.148068455776E+02 OK ( 1.47 sec) c60_pl_pl_angl2_restr.inp -0.147676373113E+02 OK ( 1.37 sec) c60_meta_lagr.inp -0.146982914564E+02 OK ( 0.16 sec) 2gly_mtd_rp_dp_rmsd.inp -0.286918916536E+00 OK ( 0.67 sec) 2gly_mtd_rprmsd.inp -0.283975150003E+00 OK ( 0.66 sec) 2gly_mtd_dprmsd.inp -0.287254064957E+00 OK ( 0.57 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-10 (203 of 275) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-1 (215 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 2.54 sec) H2-vib_tc.inp -5.75138548 OK ( 2.62 sec) H2O-2.inp -17.14619644944914 OK ( 0.69 sec) H2O-3.inp -17.14553123442895 OK ( 0.67 sec) H2O-4.inp -17.14677584577025 OK ( 0.67 sec) ZrO.inp -62.20561057734396 OK ( 0.38 sec) Ar-12.inp -21.04251999575906 OK ( 0.52 sec) Ar-13.inp -21.12624107439711 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gpw-2-1 (210 of 275) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-all-electron (216 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hirshfeld htest_1.inp -17.14603641519601 OK ( 0.26 sec) htest_2.inp -17.14603641519601 OK ( 0.38 sec) htest_3.inp -17.14603641519601 OK ( 0.45 sec) htest_4.inp -17.14603641519600 OK ( 0.34 sec) htest_5.inp -17.14603641519600 OK ( 0.32 sec) htest_6.inp -17.14603641519600 OK ( 0.40 sec) htest_7.inp -17.13771713041177 OK ( 0.36 sec) htest_8.inp -17.13771713041179 OK ( 0.38 sec) htest_9.inp -17.13771713041179 OK ( 0.45 sec) hlsd_1.inp -16.81101156813313 OK ( 0.42 sec) hlsd_2.inp -16.81101156813314 OK ( 0.62 sec) hlsd_3.inp -16.81101156813313 OK ( 0.56 sec) hlsd_4.inp -16.81101156813313 OK ( 0.55 sec) hlsd_5.inp -16.81101156813313 OK ( 0.62 sec) hlsd_6.inp -16.80070757658133 OK ( 0.60 sec) hlsd_7.inp -16.80070757658131 OK ( 0.68 sec) hlsd_8.inp -16.80070757658132 OK ( 0.80 sec) hlsd_9.inp -16.80070757658133 OK ( 0.87 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hirshfeld (208 of 275) done in 25.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-shell-pol (217 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-1 water-noconstraint.inp -17.09249024668718 OK ( 1.26 sec) water-cdft-1.inp 7.980507208154 OK ( 0.29 sec) water-cdft-2.inp 7.980507208154 OK ( 0.27 sec) water-cdft-3.inp 7.980507208154 OK ( 0.33 sec) water-cdft-4.inp 7.980507208154 OK ( 0.34 sec) water-cdft-5.inp 7.980507208154 OK ( 0.29 sec) water-cdft-6.inp 7.980507208154 OK ( 0.34 sec) water-cdft-9.inp 9.993315307080 OK ( 3.66 sec) water-cdft-7.inp 7.895327942825 OK ( 0.36 sec) water-cdft-8.inp 7.980463707323 OK ( 0.28 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-1 (211 of 275) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-2 (218 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-2 Li-ROKS.inp -7.33891040994163 OK ( 0.87 sec) NO2-ROKS.inp -203.77833570926870 OK ( 1.60 sec) C-levelshift.inp -37.44694658478297 OK ( 0.97 sec) H2-pbe-restart-run.inp -0.60698327541571 OK ( 3.04 sec) H2-pbe-restart-rerun.inp -0.60698327541577 OK ( 0.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-gapw-2 (213 of 275) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-excl-R (219 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-all-electron H2O-xrd.inp -9.9999991403 OK ( 1.21 sec) H2O-rhotot-cube.inp -9.9999990366 OK ( 1.80 sec) NO2-rhotot-cube.inp -1.0000002244 OK ( 3.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-all-electron (216 of 275) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-14 (220 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555830623747 OK ( 0.51 sec) h2o_ot_refine_2.inp -17.09533893327907 OK ( 0.51 sec) h2o_ot_refine_diis_1.inp -17.16034285286430 OK ( 0.57 sec) h2o_ot_refine_diis_2.inp -17.13286784415029 OK ( 0.56 sec) o2_ot_refine_1.inp -31.50322326962600 OK ( 0.94 sec) o2_ot_refine_2.inp -31.29867256671334 OK ( 0.89 sec) o2_ot_refine_diis_1.inp -31.68975974949757 OK ( 1.15 sec) o2_ot_refine_diis_2.inp -31.26277230138911 OK ( 0.96 sec) ethylene_l1_loc.inp 0.4063601640E+02 OK ( 0.76 sec) o2_ot_refine_roks.inp -31.23722653728790 OK ( 0.84 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine (212 of 275) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-hirshfeld-2 (221 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.279036985508768 OK ( 3.57 sec) H2O_DSD-BLYP.inp -76.311305833143123 OK ( 3.63 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-double-hybrid-2 (218 of 275) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-excl-G (222 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-shell-pol input_rigid.inp -178.836492429530438 OK ( 4.74 sec) input_shell.inp -178.836492433096197 OK ( 4.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-shell-pol (217 of 275) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-1 (223 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.031737705912359 OK ( 0.52 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.031737705912359 OK ( 0.45 sec) H2O-dft-ls-PROOT3.inp -17.031737715859993 OK ( 0.55 sec) H2O-dft-ls-PROOT4.inp -17.031737702677937 OK ( 0.53 sec) H2O-dft-ls-PROOT5.inp -17.031737600352216 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.031737706156232 OK ( 0.53 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.031737706156235 OK ( 0.50 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.031737706156235 OK ( 0.51 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.031737706156161 OK ( 0.56 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.031737706162673 OK ( 0.49 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.031737705912356 OK ( 0.55 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.031737705912356 OK ( 0.51 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.031737706156232 OK ( 0.52 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.031737706156232 OK ( 0.60 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.031737706156235 OK ( 0.47 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.031737706156235 OK ( 0.48 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-dm-ls-scf-4 (214 of 275) done in 22.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-2 (224 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.15 sec) HeH-cdft-state-1.inp 0.161058337229 OK ( 0.70 sec) HeH-cdft-state-2.inp 1.849710969997 OK ( 1.44 sec) HeH-mixed-cdft-1.inp 204.357138289196 OK ( 0.53 sec) HeH-mixed-cdft-2.inp 154.149819064006 OK ( 0.45 sec) HeH-mixed-cdft-3.inp -2.80477609770118 OK ( 0.55 sec) HeH-mixed-cdft-8.inp 204.357138289196 OK ( 0.33 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-hirshfeld-2 (221 of 275) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-3 (225 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-1 Si_1000.inp -0.170183162315E+03 OK ( 0.22 sec) pot_input.inp 0.427871243040E-01 OK ( 0.06 sec) pot_bond.inp 0.183201063777E-01 OK ( 0.07 sec) pot_bend.inp 0.639901811696E-02 OK ( 0.08 sec) pot_ub.inp 0.295925973407E-02 OK ( 0.07 sec) pot_tor.inp 0.118778830725E-01 OK ( 0.07 sec) pot_onfo.inp -0.135101556757E-04 OK ( 0.09 sec) pot_onfo_elec.inp -0.135101556757E-04 OK ( 0.07 sec) gmax.inp -0.108299222629E+01 OK ( 0.09 sec) argon_wildcard.inp -0.209634929499E+00 OK ( 0.11 sec) argon_muc.inp -0.417066334171E+00 OK ( 0.79 sec) argon_muc-r.inp -0.419092358902E+00 OK ( 0.87 sec) argon.inp -0.211229963864E+00 OK ( 0.86 sec) argon_npt.inp -0.205974024480E+00 OK ( 0.76 sec) water_1.inp 0.374760458659E-02 OK ( 0.98 sec) water_1_res_1.inp 0.280676726224E-02 OK ( 0.11 sec) water_1_res_2.inp 0.906352439916E-02 OK ( 0.13 sec) water_1_res_3.inp 0.801094550498E-02 OK ( 0.14 sec) water_2.inp 0.268336530288E-02 OK ( 0.82 sec) water_2_rescaleF.inp 0.938701018854E+00 OK ( 0.89 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-1-1 (215 of 275) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-1 (226 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-1 Solv_alch_chng.inp -0.736767743388E+01 OK ( 2.31 sec) Solv_alch_chng_dist.inp -0.736767743388E+01 OK ( 2.44 sec) Solv_alch_chng_simpl.inp -0.736767743388E+01 OK ( 2.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-1 (223 of 275) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-1 (227 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 0.189644E+04 OK ( 3.94 sec) h2o-nmr-nics-1.inp 0.624978E+02 OK ( 2.30 sec) no-gapw-nics.inp 0.165144E+05 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-3 (225 of 275) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-as (228 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-2 H2O-c.inp -16.68704759379992 OK ( 0.73 sec) H2O-sl.inp -16.68704759379985 OK ( 1.35 sec) H2O-lsd-c.inp -16.68704759379992 OK ( 0.87 sec) H2O-lsd-sl.inp -16.68704759379986 OK ( 1.25 sec) H2O-lsd-c_ic.inp -16.68704759379992 OK ( 0.92 sec) H2O-lsd-sl_ic.inp -16.68704759379986 OK ( 1.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hfx-2 (224 of 275) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-3 (229 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-14 argon-nve.inp -0.174623742212E+00 OK ( 0.69 sec) argon-nose.inp -0.169562375558E+00 OK ( 0.79 sec) argon-csvr.inp -0.170032262039E+00 OK ( 0.67 sec) argon-gle.inp -0.178882251343E+00 OK ( 0.73 sec) argon-gle_r.inp -0.170320310333E+00 OK ( 0.86 sec) water_mm3.inp 0.003534941656640 OK ( 0.01 sec) lamol.inp 0.808816509404E+00 OK ( 1.04 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 ( 0.05 sec) 11_exvdw_12_exei.inp 1.750198649929874 OK ( 0.02 sec) 11_exvdw_11_exei.inp -3.230293212724743 OK ( 0.02 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 ( 0.03 sec) 12_exvdw_12_exei_list_2.inp 1.750198649929874 OK ( 0.02 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 ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-14 (220 of 275) done in 23.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FARMING/regtest-1 (230 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.90482120088578 OK ( 1.74 sec) H2O-hybrid-bhandhlyp.inp -76.33558053104153 OK ( 1.72 sec) H2O-hybrid-pbe0.inp -76.31995335312668 OK ( 1.79 sec) H2O-hybrid-b3lyp.inp -76.37338940401851 OK ( 1.70 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-hybrid-1 (226 of 275) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-2 (231 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.16 sec) c_32_B6Cu.inp - OK ( 0.05 sec) c_32_BaHg11.inp - OK ( 0.08 sec) c_32_bcc.inp - OK ( 0.08 sec) c_32_bcristobalite.inp - OK ( 0.20 sec) c_32_Ca33Ge.inp - OK ( 0.11 sec) c_32_Ca7Ge.inp - OK ( 0.19 sec) c_32_causterite.inp - OK ( 0.11 sec) c_32_cferrite.inp - OK ( 0.44 sec) c_32_Cr23C6.inp - OK ( 0.43 sec) c_32_Cr3Si.inp - OK ( 0.07 sec) c_32_CsCl.inp - OK ( 0.04 sec) c_32_Cu2Mg.inp - OK ( 0.20 sec) c_32_Cu3Au.inp - OK ( 0.03 sec) c_32_diamond.inp - OK ( 0.10 sec) c_32_F3W3C.inp - OK ( 0.25 sec) c_32_fcc.inp - OK ( 0.14 sec) c_32_ferrite.inp - OK ( 0.09 sec) c_32_fluorite.inp - OK ( 0.15 sec) c_32_Ga4Ni3.inp - OK ( 0.16 sec) c_32_hausterite.inp - OK ( 0.13 sec) c_32_Heusler.inp - OK ( 0.22 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.15 sec) c_32_La2O3.inp - OK ( 0.07 sec) c_32_NaCl.inp - OK ( 0.20 sec) c_32_NbO.inp - OK ( 0.04 sec) c_32_NiTi2.inp - OK ( 0.14 sec) c_32_Pt3O4.inp - OK ( 0.07 sec) c_32_Sb2Tl7.inp - OK ( 0.13 sec) c_32_Si34.inp - OK ( 0.15 sec) c_32_Si46.inp - OK ( 0.11 sec) c_32_spinel.inp - OK ( 0.20 sec) c_32_UB12.inp - OK ( 0.13 sec) c_3_Te.inp - OK ( 0.03 sec) c_4_PbZrO3.inp - OK ( 0.03 sec) c_5_AgAuTe4.inp - OK ( 0.04 sec) c_5_AlCl3.inp - OK ( 0.04 sec) c_5_AsCu3S4.inp - OK ( 0.04 sec) c_5_aSe.inp - OK ( 0.07 sec) c_5_AsGa.inp - OK ( 0.03 sec) c_5_AsK3S4.inp - OK ( 0.06 sec) c_5_Au5Mn2.inp - OK ( 0.03 sec) c_5_AuTe2.inp - OK ( 0.05 sec) c_5_B2Pd5.inp - OK ( 0.04 sec) c_5_bSe.inp - OK ( 0.05 sec) c_5_CdTe.inp - OK ( 0.03 sec) c_5_CeNiC2.inp - OK ( 0.04 sec) c_5_CuO.inp - OK ( 0.04 sec) c_5_FeCaSi2O6.inp - OK ( 0.07 sec) c_5_GeS2.inp - OK ( 0.05 sec) c_5_HgBr2.inp - OK ( 0.03 sec) c_5_KClO3.inp - OK ( 0.03 sec) c_5_NiTi.inp - OK ( 0.04 sec) c_5_O2.inp - OK ( 0.02 sec) c_5_P84.inp - OK ( 0.22 sec) c_5_PdSn2.inp - OK ( 0.03 sec) c_5_Pu.inp - OK ( 0.04 sec) c_5_ZrO2.inp - OK ( 0.04 sec) c_7_AgZn.inp - OK ( 0.03 sec) c_7_BiI3.inp - OK ( 0.02 sec) c_7_cubane.inp - OK ( 0.05 sec) c_7_FeTiO3.inp - OK ( 0.04 sec) c_7_PdAl.inp - OK ( 0.07 sec) c_8_AlF3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-4 (206 of 275) done in 58.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-1 (232 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-1 H2plus-rtp.inp -0.52809706564987 OK ( 1.38 sec) H2plus-rtp-1.inp -0.52809706564987 OK ( 0.58 sec) H2-rtp.inp -0.90223968349591 OK ( 0.89 sec) H2-emd.inp -0.902240019418E+00 OK ( 1.21 sec) H2plus-emd-1.inp -0.650541653984E+00 OK ( 0.80 sec) H2plus-emd.inp -0.640455127882E+00 OK ( 1.42 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-rtp-1 (227 of 275) done in 12.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-2 (233 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-as h2o.inp -17.12434837130650 OK ( 1.22 sec) be.inp -14.49107600944331 OK ( 4.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-as (228 of 275) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine-2 (234 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FARMING/regtest-1 farming-1.inp - OK ( 0.96 sec) farming-2.inp - OK ( 1.04 sec) farming-3.inp - OK ( 0.51 sec) farming-4.inp - OK ( 1.03 sec) farming-5.inp - OK ( 1.14 sec) farming-6.inp - OK ( 0.38 sec) farming-7.inp - OK ( 0.89 sec) farming-8.inp - OK ( 0.88 sec) farming-9.inp - OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FARMING/regtest-1 (230 of 275) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-2 (235 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-2 HeH-noconstraint.inp -3.01067446615065 OK ( 1.08 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.43 sec) H-noconstraint.inp -0.45734465780295 OK ( 0.39 sec) HeH-cdft-1.inp 1.200733561962 OK ( 0.27 sec) HeH-cdft-2.inp 1.599542796625 OK ( 0.31 sec) HeH-cdft-3.inp 1.415849431284 OK ( 0.22 sec) HeH-cdft-4.inp 1.707100731286 OK ( 0.29 sec) HeH-cdft-9.inp 0.000000000000 OK ( 0.37 sec) HeH-cdft-5.inp 0.1451730892931 OK ( 0.62 sec) HeH-cdft-6.inp 0.1451730892933 OK ( 0.58 sec) HeH-cdft-7.inp 0.1451730892931 OK ( 0.56 sec) HeH-cdft-8.inp 1.415849431284 OK ( 0.26 sec) HeH-cdft-10.inp 0.000000000000 OK ( 0.34 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-2 (231 of 275) done in 16.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-2 (236 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.27851383604438 OK ( 0.88 sec) 2gly_DIIS-NEB.inp -2.62726002521096 OK ( 0.78 sec) 2gly_DIIS-SD-NEB.inp -0.92697352471838 OK ( 0.56 sec) 2gly_DIIS-SD-2.inp -1.06490775360939 OK ( 0.86 sec) 2gly_DIIS-DNEB.inp -1.91989337360659 OK ( 0.76 sec) 2gly_DIIS-SM.inp 1.75820641299356 OK ( 0.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-2 (235 of 275) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-3-1 (237 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-2 He_nmr_full.inp 0.198893E+03 OK ( 4.78 sec) he2_bug_disp.inp 0.144732E+03 OK ( 0.82 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-nmr-2 (236 of 275) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-hirshfeld (238 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532117669215 OK ( 0.22 sec) h2o_ot_chol_diis_1.inp -17.13847256795214 OK ( 0.24 sec) h2o_ot_lwdn_1.inp -17.09607220197871 OK ( 0.20 sec) h2o_ot_lwdn_diis_1.inp -17.13832134601360 OK ( 0.22 sec) o2_ot_chol_1.inp -31.70785812512629 OK ( 0.26 sec) o2_ot_chol_diis_1.inp -31.82229826058806 OK ( 0.34 sec) o2_ot_lwdn_1.inp -31.70373819277468 OK ( 0.29 sec) o2_ot_lwdn_diis_1.inp -31.81621403029270 OK ( 0.38 sec) h2o_ot_precond_2.inp -15.99989407904090 OK ( 0.14 sec) h2o_ot_precond_3.inp -15.99989407904089 OK ( 0.12 sec) h2o_ot_precond_5.inp -15.99918948167219 OK ( 0.13 sec) h2o_ot_precond_6.inp -15.99918948167220 OK ( 0.13 sec) h2o_ot_precond_7.inp -15.97103079420188 OK ( 0.13 sec) h2o_ot_precond_8.inp -15.97103079420189 OK ( 0.15 sec) h2o_ot_precond_10.inp -16.03148125390910 OK ( 0.15 sec) h2o_ot_precond_11.inp -16.03148125390910 OK ( 0.14 sec) no_ot_precond_2.inp -24.42342773822931 OK ( 0.16 sec) no_ot_precond_3.inp -24.42342773822931 OK ( 0.18 sec) no_ot_precond_5.inp -24.52785846600641 OK ( 0.20 sec) no_ot_precond_6.inp -24.52785846600639 OK ( 0.19 sec) no_ot_precond_7.inp -24.50843741735971 OK ( 0.21 sec) no_ot_precond_8.inp -24.50843741735972 OK ( 0.26 sec) no_ot_precond_10.inp -24.51330398781535 OK ( 0.22 sec) no_ot_precond_11.inp -24.51330398781535 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine-2 (234 of 275) done in 24.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-optbas (239 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.01067446615065 OK ( 1.00 sec) HeH-cdft-state-1.inp 0.048406444528 OK ( 1.45 sec) HeH-cdft-state-2-reversed.inp -1.819391902442 OK ( 1.55 sec) HeH-mixed-cdft-reversed-1.inp 616.641603572250 OK ( 0.49 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-3-1 (237 of 275) done in 8.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-spin-spin-1 (240 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.067825285296427 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.051399456590101 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.041787424987134 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.058213303930123 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.052519373486897 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.036093544780570 OK ( 0.17 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 ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.049870722395851 OK ( 0.14 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 ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.040266688716976 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.049784586698598 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.033358757992271 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.023754819592293 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.040180698535281 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.039767406255664 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.035534664456785 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.028039341778118 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.032272133723720 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.024461494446134 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.020228752647254 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.012738045392889 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.016970837338492 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.021812843355088 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.017580101556208 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.010092726564970 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.014325518510573 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.021726707657834 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.017493965858955 OK ( 0.12 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.025238485847246 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.023779619348268 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.019459360010946 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.020918276566842 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574037716 OK ( 0.11 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 ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980181613 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922946670 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056447692 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744797799 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661353694 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249416 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.005738920750438 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616104 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172000 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.017731465537833 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.017738173247161 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.016063799952427 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.016057142300378 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728303 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261437631 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.000762503567198 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.000755845915150 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.000223097362743 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.000216389653415 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815260721 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472912769 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.000309233059997 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.000302525350669 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442415 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094463 OK ( 0.12 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-excl-R (219 of 275) done in 57.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa-qr (241 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.01067446615065 OK ( 1.11 sec) He+-noconstraint.inp -2.05007934458372 OK ( 0.41 sec) H-noconstraint.inp -0.45734465780296 OK ( 0.39 sec) HeH-cdft-1.inp 1.135281643193 OK ( 0.25 sec) HeH-cdft-2.inp 1.681172869381 OK ( 0.27 sec) HeH-cdft-3.inp 1.197176182544 OK ( 0.32 sec) HeH-cdft-4.inp 1.567706385507 OK ( 0.36 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-cdft-hirshfeld (238 of 275) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine-3 (242 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-optbas H2O-ref.inp -17.02896604845326 OK ( 0.67 sec) opt-1.inp -.46916008E+03 OK ( 2.53 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-optbas (239 of 275) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-5 (243 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 0.78 sec) ch4-gapw-issc-2.inp 0.1124131341943564E+01 OK ( 0.92 sec) no-gapw-issc-1.inp 0.2411285287394226E+03 OK ( 0.95 sec) nh3-issc-op-1.inp 0.1840828423510557E+02 OK ( 0.33 sec) ch4-gapw-issc-pso-1.inp 0.386542E+01 OK ( 0.84 sec) he-polar-1.inp 0.136258E+02 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-spin-spin-1 (240 of 275) done in 10.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-9 (244 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.063879789065085 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.047447252649433 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.041088956064663 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.057521492659697 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.048573877255555 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.032141340839903 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.025787659679435 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.042220196274469 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.045925226164509 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.029492689748857 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.023142340851516 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.039574877446549 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.045839090467255 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.029406554051603 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.023056350669822 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.039488887264855 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.035821910024322 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.031582460516117 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.027340872855647 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.031580322453294 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.020515998214792 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.016276548706587 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.012039576470418 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.016279026068066 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.017867347123746 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.013627897615541 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642499 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.013633707240146 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.017781211426492 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.013541761918287 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267460805 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.013547717058452 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.021292989615903 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.019827415407600 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.018760891088475 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.020226465296415 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806373 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598070 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703247 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911187 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715327 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507024 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.000814275875328 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083268 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018073 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.001786716809771 OK ( 0.10 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.000728285693633 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859901574 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.013785969306490 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.013785969306494 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.015365331029956 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.015365331029952 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503040 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503036 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -0.000064034644727 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -0.000064034644724 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594086 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594083 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183192 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183195 OK ( 0.11 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291340 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291336 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274364886 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274364889 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-excl-G (222 of 275) done in 56.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mom-1 (245 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa-qr si128-elpa.inp 0.24150048519605 OK ( 1.79 sec) si128-elpa-qr.inp 0.24150048519605 OK ( 1.81 sec) si128-elpa-qr-unsafe.inp 0.24150048519605 OK ( 1.68 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa-qr (241 of 275) done in 9.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TAMC/regtest (246 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TAMC/regtest dimer.inp -31.336010753931724 OK ( 3.56 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/TAMC/regtest (246 of 275) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-13 (247 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045715683762 OK ( 0.35 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045715683763 OK ( 0.35 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.70815200232894 OK ( 0.59 sec) o2_ot_poly_on_the_fly_l1.inp -31.70815200232896 OK ( 0.59 sec) h2o_ot_refine_3.inp -17.08884672065213 OK ( 0.21 sec) h2o_ot_refine_4.inp -17.11857283464188 OK ( 0.21 sec) o2_ot_refine_3.inp -31.60858514413052 OK ( 0.45 sec) o2_ot_refine_4.inp -31.58768162895351 OK ( 0.38 sec) h2o_ot_precond_1.inp -16.05766867329445 OK ( 0.14 sec) h2o_ot_precond_2.inp -16.06790080254975 OK ( 0.12 sec) h2o_ot_precond_3.inp -16.02559849783371 OK ( 0.17 sec) h2o_ot_precond_4.inp -15.85782186391534 OK ( 0.15 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-ot-refine-3 (242 of 275) done in 14.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-1 (248 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.04 sec) c_10_Al3Ni2.inp - OK ( 0.03 sec) c_10_aSm.inp - OK ( 0.03 sec) c_10_BaPtSb.inp - OK ( 0.03 sec) c_10_bB.inp - OK ( 0.37 sec) c_10_Bi2Te3.inp - OK ( 0.04 sec) c_10_bO2.inp - OK ( 0.03 sec) c_10_CaC6.inp - OK ( 0.03 sec) c_10_caswellsiverite.inp - OK ( 0.04 sec) c_10_Fe7W6.inp - OK ( 0.04 sec) c_10_H3Ho.inp - OK ( 0.07 sec) c_10_hgraphite.inp - OK ( 0.02 sec) c_10_LiNbO3.inp - OK ( 0.04 sec) c_10_Mo2B5.inp - OK ( 0.04 sec) c_10_omega.inp - OK ( 0.03 sec) c_10_WC.inp - OK ( 0.02 sec) c_12_Al2CdS4.inp - OK ( 0.02 sec) c_12_BPO4.inp - OK ( 0.03 sec) c_13_MoNi4.inp - OK ( 0.03 sec) c_13_PdS.inp - OK ( 0.05 sec) c_13_Te4Ti5.inp - OK ( 0.03 sec) c_14_cristaobalite.inp - OK ( 0.04 sec) c_14_keatite.inp - OK ( 0.07 sec) c_14_ST12.inp - OK ( 0.03 sec) c_15_BaS3.inp - OK ( 0.03 sec) c_15_chalcopyrite.inp - OK ( 0.03 sec) c_15_PZT.inp - OK ( 0.02 sec) c_15_stannite.inp - OK ( 0.03 sec) c_17_Al2Cu.inp - OK ( 0.03 sec) c_17_Al3Ti.inp - OK ( 0.04 sec) c_17_Al3Zr.inp - OK ( 0.05 sec) c_17_Al4Ba.inp - OK ( 0.03 sec) c_17_anatase.inp - OK ( 0.04 sec) c_17_aPa.inp - OK ( 0.03 sec) c_17_AsCuSiZr.inp - OK ( 0.04 sec) c_17_AuCu.inp - OK ( 0.03 sec) c_17_B50.inp - OK ( 0.15 sec) c_17_bBeO.inp - OK ( 0.06 sec) c_17_BCT5Si.inp - OK ( 0.03 sec) c_17_bNp.inp - OK ( 0.03 sec) c_17_bSn.inp - OK ( 0.03 sec) c_17_bU.inp - OK ( 0.05 sec) c_17_Cu2Sb.inp - OK ( 0.04 sec) c_17_CuTi3.inp - OK ( 0.04 sec) c_17_Ga2Hf.inp - OK ( 0.05 sec) c_17_gCuTi.inp - OK ( 0.03 sec) c_17_HoCoGa5.inp - OK ( 0.03 sec) c_17_In2S3.inp - OK ( 0.06 sec) c_17_In.inp - OK ( 0.03 sec) c_17_Ir3Si.inp - OK ( 0.04 sec) c_17_Mn12Th.inp - OK ( 0.04 sec) c_17_Mn3O4.inp - OK ( 0.07 sec) c_17_MoB.inp - OK ( 0.04 sec) c_17_MoSi2.inp - OK ( 0.04 sec) c_17_N2.inp - OK ( 0.04 sec) c_17_NbNi8.inp - OK ( 0.05 sec) c_17_NbP.inp - OK ( 0.04 sec) c_17_PbO.inp - OK ( 0.03 sec) c_17_PPr4.inp - OK ( 0.14 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-1 (232 of 275) done in 45.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524418272 OK ( 0.60 sec) h2o_pbe_mom_s1.inp -16.95846444426297 OK ( 0.62 sec) h2o_pbe_mom_s2.inp -16.85959056543650 OK ( 0.63 sec) h2o_pbe_mom_s3.inp -16.81975343065703 OK ( 0.52 sec) h2o_pbe_t1.inp -16.96729857610812 OK ( 0.70 sec) h2o_pbe_mom_t2.inp -16.87080862224983 OK ( 0.53 sec) h2o_pbe_mom_t3.inp -16.82720533371020 OK ( 0.61 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-mom-1 (245 of 275) done in 11.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS (249 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-11 (250 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.03 sec) c_27_CdSb.inp - OK ( 0.04 sec) c_27_Cementite.inp - OK ( 0.07 sec) c_27_CNCl.inp - OK ( 0.03 sec) c_27_Co2Si.inp - OK ( 0.05 sec) c_27_CrB.inp - OK ( 0.03 sec) c_27_Cu3Sb.inp - OK ( 0.04 sec) c_27_CuSbS2.inp - OK ( 0.05 sec) c_27_CuTe.inp - OK ( 0.04 sec) c_27_Fe2C.inp - OK ( 0.03 sec) c_27_FeB.inp - OK ( 0.05 sec) c_27_FeS2.inp - OK ( 0.04 sec) c_27_Ga3Pt5.inp - OK ( 0.05 sec) c_27_GeS.inp - OK ( 0.03 sec) c_27_gPu.inp - OK ( 0.02 sec) c_27_HgCl2.inp - OK ( 0.03 sec) c_27_I2.inp - OK ( 0.02 sec) c_27_KCNS.inp - OK ( 0.04 sec) c_27_MgB2C2.inp - OK ( 0.09 sec) c_27_MgB4.inp - OK ( 0.05 sec) c_27_MnP.inp - OK ( 0.03 sec) c_27_MoPt2.inp - OK ( 0.04 sec) c_27_PbCl2.inp - OK ( 0.04 sec) c_27_PtSn4.inp - OK ( 0.03 sec) c_27_ReSi2.inp - OK ( 0.03 sec) c_27_Sb2O3.inp - OK ( 0.05 sec) c_27_Sb2S3.inp - OK ( 0.04 sec) c_27_sGa.inp - OK ( 0.02 sec) c_27_SnS.inp - OK ( 0.03 sec) c_27_SSi2.inp - OK ( 0.03 sec) c_27_TiO2.inp - OK ( 0.06 sec) c_27_TiS2.inp - OK ( 0.03 sec) c_27_TlF.inp - OK ( 0.02 sec) c_28_aHg.inp - OK ( 0.02 sec) c_28_arsenic.inp - OK ( 0.03 sec) c_28_bPo.inp - OK ( 0.02 sec) c_28_CO.inp - OK ( 0.03 sec) c_28_corundum.inp - OK ( 0.05 sec) c_28_CoU.inp - OK ( 0.04 sec) c_28_CuPt.inp - OK ( 0.03 sec) c_28_Ga4Ni.inp - OK ( 0.05 sec) c_28_NH3.inp - OK ( 0.04 sec) c_28_NiSSb.inp - OK ( 0.04 sec) c_29_Al12W.inp - OK ( 0.04 sec) c_29_aN2.inp - OK ( 0.02 sec) c_29_BC8.inp - OK ( 0.03 sec) c_29_bixbyite.inp - OK ( 0.09 sec) c_29_SC16.inp - OK ( 0.04 sec) c_29_skutterudite.inp - OK ( 0.04 sec) c_2_aPu.inp - OK ( 0.06 sec) c_2_Cf.inp - OK ( 0.03 sec) c_2_P2I4.inp - OK ( 0.03 sec) c_31_aMn.inp - OK ( 0.10 sec) c_31_AsCu3S4.inp - OK ( 0.04 sec) c_31_C3Pu2.inp - OK ( 0.05 sec) c_31_cl16.inp - OK ( 0.04 sec) c_31_Cu5Zn8.inp - OK ( 0.06 sec) c_31_Fe4C.inp - OK ( 0.03 sec) c_31_MgAgAs.inp - OK ( 0.05 sec) c_31_MgSnCu4.inp - OK ( 0.05 sec) c_31_SiF4.inp - OK ( 0.04 sec) c_31_sulvanite.inp - OK ( 0.03 sec) c_31_zincblende.inp - OK ( 0.05 sec) c_32_Ag2O.inp - OK ( 0.05 sec) c_32_aPo.inp - OK ( 0.03 sec) c_32_aReO3.inp - OK ( 0.04 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-3 (229 of 275) done in 50.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-3 (251 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.594494369558E+00 OK ( 0.32 sec) H2O-32_NVT_CSVR_glob.inp -0.606158760439E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_globR.inp -0.594494370364E+00 OK ( 0.16 sec) H2O-32_NVT_CSVR_massF.inp -0.403115665698E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_mass.inp -0.441280362084E+00 OK ( 0.29 sec) H2O-32_NVT_CSVR_massR.inp -0.403115665698E+00 OK ( 0.24 sec) H2O-32_NVT_CSVR_molF.inp -0.606477300601E+00 OK ( 0.33 sec) H2O-32_NVT_CSVR_mol.inp -0.608903932690E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_molR.inp -0.606477301121E+00 OK ( 0.17 sec) H2O-32_NPT_CVSR.inp -0.599486060226E+00 OK ( 0.23 sec) H2O-32_NPT_CVSR_R.inp -0.603458129778E+00 OK ( 0.17 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703932963E+00 OK ( 0.22 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.609158139561E+00 OK ( 0.19 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-9 (244 of 275) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-spgr (252 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS C.inp -5.33863059845550 OK ( 2.73 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS (249 of 275) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sto (253 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-1 2gly_B-NEB.inp -0.25722568775244 OK ( 0.88 sec) 2gly_CI-NEB.inp -0.18925537289844 OK ( 0.93 sec) 2gly_EB-NEB.inp 49.27319370383506 OK ( 0.91 sec) 2gly_IT-NEB.inp 0.38518828458658 OK ( 0.62 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-1 (248 of 275) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SWARM/regtest-glbopt-1 (254 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-3 Solv_alch_chng.inp -0.729721409708E+01 OK ( 1.67 sec) Solv_alch_chng_res.inp -0.714137181196E+01 OK ( 1.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-3 (251 of 275) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-properties/resp (255 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.05 sec) c_17_rutile.inp - OK ( 0.05 sec) c_17_sCrFe.inp - OK ( 0.09 sec) c_17_SeTl.inp - OK ( 0.04 sec) c_17_Si2U3.inp - OK ( 0.03 sec) c_17_SiU3.inp - OK ( 0.05 sec) c_17_TCC.inp - OK ( 0.05 sec) c_17_ThH2.inp - OK ( 0.04 sec) c_17_V4Zn5.inp - OK ( 0.07 sec) c_17_zircon.inp - OK ( 0.05 sec) c_1_AsKSe2.inp - OK ( 0.04 sec) c_1_FeS2.inp - OK ( 0.04 sec) c_21_bainite.inp - OK ( 0.03 sec) c_21_bquartz.inp - OK ( 0.04 sec) c_21_CrSi2.inp - OK ( 0.03 sec) c_21_Mg2Ni.inp - OK ( 0.03 sec) c_22_Al5C3N.inp - OK ( 0.07 sec) c_22_bgraphite.inp - OK ( 0.04 sec) c_22_BN.inp - OK ( 0.03 sec) c_22_moissanite4.inp - OK ( 0.03 sec) c_22_moissanite6.inp - OK ( 0.04 sec) c_22_wurzite.inp - OK ( 0.02 sec) c_23_calcite.inp - OK ( 0.04 sec) c_23_Fe2P.inp - OK ( 0.04 sec) c_23_KAgCN2.inp - OK ( 0.05 sec) c_24_aLa.inp - OK ( 0.03 sec) c_24_AlB4Mg.inp - OK ( 0.05 sec) c_24_AlCCr2.inp - OK ( 0.05 sec) c_24_AlN3Ti4.inp - OK ( 0.06 sec) c_24_AsTi.inp - OK ( 0.04 sec) c_24_BNk.inp - OK ( 0.03 sec) c_24_CaCu5.inp - OK ( 0.03 sec) c_24_CaIn2.inp - OK ( 0.03 sec) c_24_CMo.inp - OK ( 0.06 sec) c_24_CoSn.inp - OK ( 0.03 sec) c_24_Ctb.inp - OK ( 0.03 sec) c_24_Cu2Te.inp - OK ( 0.03 sec) c_24_CuS.inp - OK ( 0.04 sec) c_24_graphite.inp - OK ( 0.03 sec) c_24_hcpA3.inp - OK ( 0.03 sec) c_24_idealo.inp - OK ( 0.03 sec) c_24_InNi2.inp - OK ( 0.04 sec) c_24_lavesC14.inp - OK ( 0.04 sec) c_24_lavesC36.inp - OK ( 0.07 sec) c_24_Li3N.inp - OK ( 0.03 sec) c_24_LiBC.inp - OK ( 0.05 sec) c_24_londsalite.inp - OK ( 0.04 sec) c_24_MoS2.inp - OK ( 0.04 sec) c_24_Na3As.inp - OK ( 0.04 sec) c_24_Ni3Sn.inp - OK ( 0.06 sec) c_24_NiAs.inp - OK ( 0.04 sec) c_24_sHex.inp - OK ( 0.02 sec) c_24_tridymite.inp - OK ( 0.04 sec) c_24_W2B5.inp - OK ( 0.06 sec) c_25_AgAuSe.inp - OK ( 0.03 sec) c_25_AlPS4.inp - OK ( 0.03 sec) c_25_BaS3.inp - OK ( 0.03 sec) c_27_aIrV.inp - OK ( 0.02 sec) c_27_aNp.inp - OK ( 0.03 sec) c_27_aS.inp - OK ( 0.06 sec) c_27_aU.inp - OK ( 0.02 sec) c_27_bP.inp - OK ( 0.03 sec) c_27_C3Cr7.inp - OK ( 0.09 sec) c_27_CaCl2.inp - OK ( 0.03 sec) c_27_CaTiO3.inp - OK ( 0.05 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-2 (233 of 275) done in 49.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-3 (256 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sto H2O_t1.inp -75.65968909945074 OK ( 2.47 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sto (253 of 275) done in 4.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-13 pc-222.inp -0.176219641248E+02 OK ( 3.32 sec) check_ex_14.inp 0.005020140884419 OK ( 0.05 sec) test_ex_14.inp 0.005020140884419 OK ( 0.05 sec) si_muc_cell_opt.inp -2.7222286209 OK ( 0.05 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 ( 0.01 sec) Pt_1H2O_eam_tersoff.inp -0.323317211983553 OK ( 0.03 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-13 (247 of 275) done in 11.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-spgr copper.inp 225 OK ( 0.75 sec) quartz.inp 154 OK ( 1.60 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-spgr (252 of 275) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-debug (257 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/optimize_input/regtest-1 (258 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-2 (259 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.26595092E-01 OK ( 0.33 sec) LJ10_minhop_2.inp -0.28422124E-01 OK ( 0.30 sec) LJ10_mincrawl_1.inp -0.28421927E-01 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SWARM/regtest-glbopt-1 (254 of 275) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lsroks (260 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-2 Solv_alch_chng.inp -0.732003926645E+01 OK ( 1.37 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/FE/regtest-2 (259 of 275) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-3 (261 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lsroks O2.inp -31.43642997434279 OK ( 1.29 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-lsroks (260 of 275) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-linearscaling (262 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-3 He_ref.inp -2.889334869153457 OK ( 0.52 sec) He_pao_initguess_exp.inp -2.888972913350901 OK ( 0.28 sec) He_pao_initguess_fock.inp -2.888972913350901 OK ( 0.28 sec) He_pao_initguess_rotinv.inp -2.888972913350901 OK ( 0.31 sec) He_pao_initguess_gth.inp -2.888972913350901 OK ( 0.35 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-pao-3 (256 of 275) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-1 (263 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.418290 OK ( 0.34 sec) CH3OH_periodic.inp 2.456029 OK ( 0.30 sec) graphite.inp -1.073313 OK ( 0.65 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.31 sec) graphite_REPEAT.inp 0.006058 OK ( 0.58 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-properties/resp (255 of 275) done in 7.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-lrigpw (264 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 0.1072347063760514E+03 OK ( 0.43 sec) driver-restart.inp 0.1076965059321572E+03 OK ( 0.76 sec) driver-stride.inp 0.1072343388958498E+03 OK ( 0.32 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/optimize_input/regtest-1 (258 of 275) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-field (265 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-debug ch2o_t01.inp 0.712276774819E+00 OK ( 0.38 sec) ch2o_t02.inp 0.712276774819E+00 OK ( 0.32 sec) ch2o_t03.inp 0.755534217819E+00 OK ( 0.49 sec) ch2o_t04.inp 0.718756134707E+00 OK ( 0.54 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/DFTB/regtest-debug (257 of 275) done in 6.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-gauss (266 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-3 2gly_IT-NEB.inp -0.25218198664306 OK ( 0.71 sec) 2gly_IT-NEB-res.inp 0.38518828458658 OK ( 0.59 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/NEB/regtest-3 (261 of 275) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa-2 (267 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.609208076083E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen2.inp -0.532133592588E+00 OK ( 0.16 sec) H2O-32_NVT_CSVR_gen3.inp -0.500113893497E+00 OK ( 0.21 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823650978E+00 OK ( 0.16 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.509272888286E+00 OK ( 0.20 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.458244617541E+00 OK ( 0.23 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.505086327342E+00 OK ( 0.21 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.448996689945E+00 OK ( 0.18 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.495791635301E+00 OK ( 0.19 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.494111874054E+00 OK ( 0.18 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.484511068410E+00 OK ( 0.24 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.470407397710E+00 OK ( 0.19 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.505086327342E+00 OK ( 0.17 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-11 (250 of 275) done in 13.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-gal19 (268 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026097321 OK ( 0.97 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QMMM/QS/regtest-lrigpw (264 of 275) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-gal21 (269 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.973327966484163 OK ( 0.27 sec) H2O-elpa-redistribute-forced.inp -16.973327966484163 OK ( 0.25 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa-2 (267 of 275) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-gal19 test_gal.inp -2.717713309171448 OK ( 0.69 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-gal19 (268 of 275) done in 3.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-fftw (270 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-linearscaling test-shrt.inp - OK ( 0.39 sec) w3-filter.inp -51.14051793253208 OK ( 0.66 sec) w3-filter-2.inp -78.30555080313515 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-linearscaling (262 of 275) done in 5.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa (271 of 275) Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-libxc (272 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-field efield.inp - OK ( 0.19 sec) dfield.inp - OK ( 0.08 sec) efield_md.inp 0.374760458659E-02 OK ( 0.75 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-field (265 of 275) done in 4.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-spgr (273 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa H2O-6.inp -17.14603641519601 OK ( 0.30 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-elpa (271 of 275) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-plumed2 (274 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-fftw H2-big-1.inp -28.149134408985848 OK ( 0.64 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-fftw (270 of 275) done in 2.00 sec Starting regression tests in /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-quip (275 of 275) >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-gal21 test_gal21.inp -2.729695004945950 OK ( 1.90 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-gal21 (269 of 275) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-1 H2O-MNDO-2.inp -351.42145109555833 OK ( 0.19 sec) H-0.inp -0.319258384771667 OK ( 0.07 sec) H2-0.inp -0.993280881213762 OK ( 0.18 sec) H2.inp -0.037305167769230 OK ( 0.10 sec) H2O-MNDO.inp -12.913048351744973 OK ( 0.67 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/SE/regtest-3-1 (263 of 275) done in 6.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-libxc He_4.inp -1.344281337758 OK ( 0.02 sec) C_tpss_libxc.inp -37.642908568791 OK ( 0.24 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/ATOM/regtest-libxc (272 of 275) done in 3.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-plumed2 water.inp -0.000549916245559 OK ( 0.11 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-plumed2 (274 of 275) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-quip Quip_Cu_LJ.inp 1232949.871903293998912 OK ( 0.02 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-quip (275 of 275) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-spgr zro.inp 14 OK ( 0.09 sec) zro_print_atoms.inp - OK ( 0.06 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-spgr (273 of 275) done in 2.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/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 ( 0.01 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/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/Fist/regtest-gauss (266 of 275) done in 16.00 sec >>> /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.03 sec) c_8_Fe2P.inp - OK ( 0.04 sec) c_8_gSe.inp - OK ( 0.03 sec) c_8_Ni3S2.inp - OK ( 0.03 sec) c_9_LiNbO3.inp - OK ( 0.03 sec) c_9_moissanite.inp - OK ( 0.03 sec) c_9_NiS.inp - OK ( 0.03 sec) c_s24_CrCl3.inp - OK ( 0.06 sec) G_C1.inp - OK ( 0.02 sec) G_C2h.inp - OK ( 0.02 sec) G_C2.inp - OK ( 0.02 sec) G_C2v.inp - OK ( 0.02 sec) G_C3h.inp - OK ( 0.03 sec) G_C3.inp - OK ( 0.02 sec) G_C3v.inp - OK ( 0.02 sec) G_C4h.inp - OK ( 0.02 sec) G_C4.inp - OK ( 0.02 sec) G_C4v.inp - OK ( 0.02 sec) G_C5h.inp - OK ( 0.02 sec) G_C5.inp - OK ( 0.02 sec) G_C5v.inp - OK ( 0.02 sec) G_C6h.inp - OK ( 0.02 sec) G_C6.inp - OK ( 0.02 sec) G_C6v.inp - OK ( 0.01 sec) G_C7h.inp - OK ( 0.02 sec) G_C7.inp - OK ( 0.02 sec) G_C7v.inp - OK ( 0.02 sec) G_C8h.inp - OK ( 0.03 sec) G_C8.inp - OK ( 0.01 sec) G_C8v.inp - OK ( 0.02 sec) G_Ci.inp - OK ( 0.02 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 ( 0.02 sec) G_D2.inp - OK ( 0.02 sec) G_D3d.inp - OK ( 0.02 sec) G_D3h.inp - OK ( 0.01 sec) G_D3.inp - OK ( 0.01 sec) G_D4d.inp - OK ( 0.02 sec) G_D4h.inp - OK ( 0.02 sec) G_D4.inp - OK ( 0.01 sec) G_D5d.inp - OK ( 0.01 sec) G_D5h.inp - OK ( 0.01 sec) G_D5.inp - OK ( 0.02 sec) G_D6d.inp - OK ( 0.01 sec) G_D6h.inp - OK ( 0.01 sec) G_D6.inp - OK ( 0.01 sec) G_D7d.inp - OK ( 0.01 sec) G_D7h.inp - OK ( 0.01 sec) G_D7.inp - OK ( 0.01 sec) G_D8d.inp - OK ( 0.01 sec) G_D8h.inp - OK ( 0.01 sec) G_D8.inp - OK ( 0.01 sec) G_Dinfh.inp - OK ( 0.01 sec) G_Ih.inp - OK ( 0.01 sec) G_I.inp - OK ( 0.03 sec) G_Kh.inp - OK ( 0.01 sec) G_Oh.inp - OK ( 0.01 sec) G_O.inp - OK ( 0.02 sec) G_S4.inp - OK ( 0.01 sec) G_S6.inp - OK ( 0.02 sec) G_S8.inp - OK ( 0.01 sec) G_Td.inp - OK ( 0.01 sec) G_Th.inp - OK ( 0.01 sec) G_T.inp - OK ( 0.01 sec) <<< /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/tests/QS/regtest-sym-5 (243 of 275) done in 44.00 sec -------------------------------------------------------------------------- -------------------------------------------------------------------------- regtesting location summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/summary.txt regtesting location error_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/error_summary regtesting location memory_summary file: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48/memory_summary regtesting location output dir: /workspace/cp2k/regtesting/local/psmp/TEST-local-psmp-2021-07-28_21-35-48 regtesting location last dir: /workspace/cp2k/regtesting/local/psmp/LAST-local-psmp --------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=76.92, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=21.63299999999991, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=15.225599999999996, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=8.978999999999996, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=6.25, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=3.5980000000000016, yerr=0.0 --------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3462 Total number of tests 3462 GREPME 0 0 3462 0 3462 X Summary: correct: 3462 / 3462; 24min Status: OK -------------------------------------------------------------------------- Regtest took 1424.00 seconds. -------------------------------------------------------------------------- Wed Jul 28 21:59:31 UTC 2021 *************************** testing ended ******************************** EndDate: 2021-07-28 21:59:31+00:00