StartDate: 2022-05-22 13:50:59+00:00 CpuId: 24x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm GpuId: 1x Tesla P4 CommitSHA: fedce27c3a36d9031d1dc52189396fabd5aa852b CommitTime: 2022-05-22 15:19:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Add OpenMP to most of the tensor code Populating docker build cache... done. #################### Building Image cp2k-cuda-pascal #################### Dockerfile: /tools/docker/Dockerfile.test_cuda_P100 Build-Path: / Build-Args: GIT_COMMIT_SHA=fedce27c3a36d9031d1dc52189396fabd5aa852b Sending build context to Docker daemon 362.9MB Step 1/44 : FROM nvidia/cuda:11.3.1-devel-ubuntu20.04 11.3.1-devel-ubuntu20.04: Pulling from nvidia/cuda d5fd17ec1767: Already exists 602a45a9c0c5: Pulling fs layer e1bae4c1f40f: Pulling fs layer d9d586ab2510: Pulling fs layer 2b44adc78060: Pulling fs layer cd4d84563a60: Pulling fs layer e19a4e23074d: Pulling fs layer a69bd65705b8: Pulling fs layer 7145f7b4815b: Pulling fs layer e19a4e23074d: Waiting 2b44adc78060: Waiting a69bd65705b8: Waiting cd4d84563a60: Waiting 7145f7b4815b: Waiting d9d586ab2510: Verifying Checksum d9d586ab2510: Download complete 602a45a9c0c5: Verifying Checksum 602a45a9c0c5: Download complete e1bae4c1f40f: Verifying Checksum e1bae4c1f40f: Download complete 2b44adc78060: Verifying Checksum 2b44adc78060: Download complete e19a4e23074d: Download complete 7145f7b4815b: Verifying Checksum 7145f7b4815b: Download complete 602a45a9c0c5: Pull complete e1bae4c1f40f: Pull complete d9d586ab2510: Pull complete cd4d84563a60: Verifying Checksum cd4d84563a60: Download complete 2b44adc78060: Pull complete a69bd65705b8: Verifying Checksum a69bd65705b8: Download complete cd4d84563a60: Pull complete e19a4e23074d: Pull complete a69bd65705b8: Pull complete 7145f7b4815b: Pull complete Digest: sha256:96330613311a41fba3cf7a330fa2002987afe788501137bc00f5da15007a000b Status: Downloaded newer image for nvidia/cuda:11.3.1-devel-ubuntu20.04 ---> fee592f3dd3f Step 2/44 : ENV CUDA_PATH /usr/local/cuda ---> Running in e5093a60564c Removing intermediate container e5093a60564c ---> 78aaee2a0823 Step 3/44 : ENV LD_LIBRARY_PATH /usr/local/cuda/lib64 ---> Running in 343a7a05c752 Removing intermediate container 343a7a05c752 ---> 8cf1d3becb93 Step 4/44 : RUN apt-get update -qq && apt-get install -qq --no-install-recommends gfortran mpich libmpich-dev && rm -rf /var/lib/apt/lists/* ---> Running in 6dfe3acd6e5b debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libgfortran5: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 ... 12728 files and directories currently installed.) Preparing to unpack .../0-libgfortran5_10.3.0-1ubuntu1~20.04_amd64.deb ... Unpacking libgfortran5:amd64 (10.3.0-1ubuntu1~20.04) ... Selecting previously unselected package libgfortran-9-dev:amd64. Preparing to unpack .../1-libgfortran-9-dev_9.4.0-1ubuntu1~20.04.1_amd64.deb ... Unpacking libgfortran-9-dev:amd64 (9.4.0-1ubuntu1~20.04.1) ... Selecting previously unselected package gfortran-9. Preparing to unpack .../2-gfortran-9_9.4.0-1ubuntu1~20.04.1_amd64.deb ... Unpacking gfortran-9 (9.4.0-1ubuntu1~20.04.1) ... Selecting previously unselected package gfortran. Preparing to unpack .../3-gfortran_4%3a9.3.0-1ubuntu2_amd64.deb ... Unpacking gfortran (4:9.3.0-1ubuntu2) ... Selecting previously unselected package libltdl7:amd64. Preparing to unpack .../4-libltdl7_2.4.6-14_amd64.deb ... Unpacking libltdl7:amd64 (2.4.6-14) ... Selecting previously unselected package libhwloc15:amd64. Preparing to unpack .../5-libhwloc15_2.1.0+dfsg-4_amd64.deb ... Unpacking libhwloc15:amd64 (2.1.0+dfsg-4) ... Selecting previously unselected package hwloc-nox. Preparing to unpack .../6-hwloc-nox_2.1.0+dfsg-4_amd64.deb ... Unpacking hwloc-nox (2.1.0+dfsg-4) ... Selecting previously unselected package libmpich12:amd64. Preparing to unpack .../7-libmpich12_3.3.2-2build1_amd64.deb ... Unpacking libmpich12:amd64 (3.3.2-2build1) ... Selecting previously unselected package mpich. Preparing to unpack .../8-mpich_3.3.2-2build1_amd64.deb ... Unpacking mpich (3.3.2-2build1) ... Selecting previously unselected package libmpich-dev:amd64. Preparing to unpack .../9-libmpich-dev_3.3.2-2build1_amd64.deb ... Unpacking libmpich-dev:amd64 (3.3.2-2build1) ... Setting up libltdl7:amd64 (2.4.6-14) ... Setting up libgfortran5:amd64 (10.3.0-1ubuntu1~20.04) ... Setting up libmpich12:amd64 (3.3.2-2build1) ... Setting up libgfortran-9-dev:amd64 (9.4.0-1ubuntu1~20.04.1) ... Setting up libhwloc15:amd64 (2.1.0+dfsg-4) ... Setting up gfortran-9 (9.4.0-1ubuntu1~20.04.1) ... Setting up hwloc-nox (2.1.0+dfsg-4) ... Setting up gfortran (4:9.3.0-1ubuntu2) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) doesn't exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) doesn't exist Setting up mpich (3.3.2-2build1) ... update-alternatives: using /usr/bin/mpicc.mpich to provide /usr/bin/mpicc (mpi) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/mpicc.1.gz because associated file /usr/share/man/man1/mpicc.mpich.1.gz (of link group mpi) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/mpic++.1.gz because associated file /usr/share/man/man1/mpicxx.mpich.1.gz (of link group mpi) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/mpicxx.1.gz because associated file /usr/share/man/man1/mpicxx.mpich.1.gz (of link group mpi) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/mpiCC.1.gz because associated file /usr/share/man/man1/mpicxx.mpich.1.gz (of link group mpi) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/mpif77.1.gz because associated file /usr/share/man/man1/mpif77.mpich.1.gz (of link group mpi) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/mpif90.1.gz because associated file /usr/share/man/man1/mpif90.mpich.1.gz (of link group mpi) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/mpifort.1.gz because associated file /usr/share/man/man1/mpifort.mpich.1.gz (of link group mpi) doesn't exist update-alternatives: using /usr/bin/mpirun.mpich to provide /usr/bin/mpirun (mpirun) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/mpirun.1.gz because associated file /usr/share/man/man1/mpirun.mpich.1.gz (of link group mpirun) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/mpiexec.1.gz because associated file /usr/share/man/man1/mpiexec.mpich.1.gz (of link group mpirun) doesn't exist Setting up libmpich-dev:amd64 (3.3.2-2build1) ... update-alternatives: using /usr/include/x86_64-linux-gnu/mpich to provide /usr/include/x86_64-linux-gnu/mpi (mpi-x86_64-linux-gnu) in auto mode Processing triggers for libc-bin (2.31-0ubuntu9.7) ... Removing intermediate container 6dfe3acd6e5b ---> ff7fdec96461 Step 5/44 : WORKDIR /opt/cp2k-toolchain ---> Running in 83df00d17ee7 Removing intermediate container 83df00d17ee7 ---> 41930d500a39 Step 6/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> b5b42136bab9 Step 7/44 : RUN ./install_requirements.sh ubuntu ---> Running in f8c074f96178 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.8-minimal:amd64. (Reading database ... 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Preparing to unpack .../python3.8-minimal_3.8.10-0ubuntu1~20.04.4_amd64.deb ... Unpacking python3.8-minimal (3.8.10-0ubuntu1~20.04.4) ... Setting up libpython3.8-minimal:amd64 (3.8.10-0ubuntu1~20.04.4) ... Setting up libexpat1:amd64 (2.2.9-1ubuntu0.4) ... Setting up python3.8-minimal (3.8.10-0ubuntu1~20.04.4) ... Selecting previously unselected package python3-minimal. (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 ... 13198 files and directories currently installed.) Preparing to unpack .../0-python3-minimal_3.8.2-0ubuntu2_amd64.deb ... Unpacking python3-minimal (3.8.2-0ubuntu2) ... Selecting previously unselected package mime-support. Preparing to unpack .../1-mime-support_3.64ubuntu1_all.deb ... Unpacking mime-support (3.64ubuntu1) ... Selecting previously unselected package libmpdec2:amd64. Preparing to unpack .../2-libmpdec2_2.4.2-3_amd64.deb ... Unpacking libmpdec2:amd64 (2.4.2-3) ... Selecting previously unselected package libpython3.8-stdlib:amd64. Preparing to unpack .../3-libpython3.8-stdlib_3.8.10-0ubuntu1~20.04.4_amd64.deb ... Unpacking libpython3.8-stdlib:amd64 (3.8.10-0ubuntu1~20.04.4) ... Selecting previously unselected package python3.8. Preparing to unpack .../4-python3.8_3.8.10-0ubuntu1~20.04.4_amd64.deb ... Unpacking python3.8 (3.8.10-0ubuntu1~20.04.4) ... Selecting previously unselected package libpython3-stdlib:amd64. Preparing to unpack .../5-libpython3-stdlib_3.8.2-0ubuntu2_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.8.2-0ubuntu2) ... Setting up python3-minimal (3.8.2-0ubuntu2) ... Selecting previously unselected package python3. (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 ... 13600 files and directories currently installed.) Preparing to unpack .../00-python3_3.8.2-0ubuntu2_amd64.deb ... Unpacking python3 (3.8.2-0ubuntu2) ... Selecting previously unselected package libmagic-mgc. Preparing to unpack .../01-libmagic-mgc_1%3a5.38-4_amd64.deb ... Unpacking libmagic-mgc (1:5.38-4) ... Selecting previously unselected package libmagic1:amd64. Preparing to unpack .../02-libmagic1_1%3a5.38-4_amd64.deb ... Unpacking libmagic1:amd64 (1:5.38-4) ... Selecting previously unselected package file. Preparing to unpack .../03-file_1%3a5.38-4_amd64.deb ... Unpacking file (1:5.38-4) ... Selecting previously unselected package less. Preparing to unpack .../04-less_551-1ubuntu0.1_amd64.deb ... Unpacking less (551-1ubuntu0.1) ... Selecting previously unselected package libglib2.0-0:amd64. Preparing to unpack .../05-libglib2.0-0_2.64.6-1~ubuntu20.04.4_amd64.deb ... Unpacking libglib2.0-0:amd64 (2.64.6-1~ubuntu20.04.4) ... Selecting previously unselected package tzdata. Preparing to unpack .../06-tzdata_2022a-0ubuntu0.20.04_all.deb ... Unpacking tzdata (2022a-0ubuntu0.20.04) ... Selecting previously unselected package libicu66:amd64. Preparing to unpack .../07-libicu66_66.1-2ubuntu2.1_amd64.deb ... Unpacking libicu66:amd64 (66.1-2ubuntu2.1) ... 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Preparing to unpack .../19-m4_1.4.18-4_amd64.deb ... Unpacking m4 (1.4.18-4) ... Selecting previously unselected package autoconf. Preparing to unpack .../20-autoconf_2.69-11.1_all.deb ... Unpacking autoconf (2.69-11.1) ... Selecting previously unselected package libgc1c2:amd64. Preparing to unpack .../21-libgc1c2_1%3a7.6.4-0.4ubuntu1_amd64.deb ... Unpacking libgc1c2:amd64 (1:7.6.4-0.4ubuntu1) ... Selecting previously unselected package guile-2.2-libs:amd64. Preparing to unpack .../22-guile-2.2-libs_2.2.7+1-4_amd64.deb ... Unpacking guile-2.2-libs:amd64 (2.2.7+1-4) ... Selecting previously unselected package libopts25:amd64. Preparing to unpack .../23-libopts25_1%3a5.18.16-3_amd64.deb ... Unpacking libopts25:amd64 (1:5.18.16-3) ... Selecting previously unselected package libopts25-dev:amd64. Preparing to unpack .../24-libopts25-dev_1%3a5.18.16-3_amd64.deb ... Unpacking libopts25-dev:amd64 (1:5.18.16-3) ... Selecting previously unselected package autogen. Preparing to unpack .../25-autogen_1%3a5.18.16-3_amd64.deb ... Unpacking autogen (1:5.18.16-3) ... Replaced by files in installed package libopts25-dev:amd64 (1:5.18.16-3) ... Selecting previously unselected package autotools-dev. Preparing to unpack .../26-autotools-dev_20180224.1_all.deb ... Unpacking autotools-dev (20180224.1) ... Selecting previously unselected package automake. Preparing to unpack .../27-automake_1%3a1.16.1-4ubuntu6_all.deb ... Unpacking automake (1:1.16.1-4ubuntu6) ... Selecting previously unselected package libbrotli1:amd64. Preparing to unpack .../28-libbrotli1_1.0.7-6ubuntu0.1_amd64.deb ... Unpacking libbrotli1:amd64 (1.0.7-6ubuntu0.1) ... Selecting previously unselected package libnghttp2-14:amd64. Preparing to unpack .../29-libnghttp2-14_1.40.0-1build1_amd64.deb ... Unpacking libnghttp2-14:amd64 (1.40.0-1build1) ... Selecting previously unselected package librtmp1:amd64. Preparing to unpack .../30-librtmp1_2.4+20151223.gitfa8646d.1-2build1_amd64.deb ... Unpacking librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build1) ... Selecting previously unselected package libssh-4:amd64. Preparing to unpack .../31-libssh-4_0.9.3-2ubuntu2.2_amd64.deb ... Unpacking libssh-4:amd64 (0.9.3-2ubuntu2.2) ... Selecting previously unselected package libcurl3-gnutls:amd64. Preparing to unpack .../32-libcurl3-gnutls_7.68.0-1ubuntu2.11_amd64.deb ... Unpacking libcurl3-gnutls:amd64 (7.68.0-1ubuntu2.11) ... Selecting previously unselected package liberror-perl. Preparing to unpack .../33-liberror-perl_0.17029-1_all.deb ... Unpacking liberror-perl (0.17029-1) ... Selecting previously unselected package git-man. Preparing to unpack .../34-git-man_1%3a2.25.1-1ubuntu3.4_all.deb ... Unpacking git-man (1:2.25.1-1ubuntu3.4) ... Selecting previously unselected package git. Preparing to unpack .../35-git_1%3a2.25.1-1ubuntu3.4_amd64.deb ... Unpacking git (1:2.25.1-1ubuntu3.4) ... Selecting previously unselected package libtool. Preparing to unpack .../36-libtool_2.4.6-14_all.deb ... Unpacking libtool (2.4.6-14) ... Selecting previously unselected package libtool-bin. Preparing to unpack .../37-libtool-bin_2.4.6-14_amd64.deb ... Unpacking libtool-bin (2.4.6-14) ... Selecting previously unselected package pkg-config. Preparing to unpack .../38-pkg-config_0.29.1-0ubuntu4_amd64.deb ... Unpacking pkg-config (0.29.1-0ubuntu4) ... Selecting previously unselected package unzip. Preparing to unpack .../39-unzip_6.0-25ubuntu1_amd64.deb ... Unpacking unzip (6.0-25ubuntu1) ... Selecting previously unselected package zlib1g-dev:amd64. Preparing to unpack .../40-zlib1g-dev_1%3a1.2.11.dfsg-2ubuntu1.3_amd64.deb ... Unpacking zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu1.3) ... Setting up libkeyutils1:amd64 (1.6-6ubuntu1) ... Setting up libpsl5:amd64 (0.21.0-1ubuntu1) ... Setting up mime-support (3.64ubuntu1) ... Setting up wget (1.20.3-1ubuntu2) ... 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 libnghttp2-14:amd64 (1.40.0-1build1) ... Setting up libmagic1:amd64 (1:5.38-4) ... Setting up less (551-1ubuntu0.1) ... Setting up file (1:5.38-4) ... Setting up libopts25:amd64 (1:5.18.16-3) ... Setting up xxd (2:8.1.2269-1ubuntu5.7) ... Setting up libkrb5support0:amd64 (1.17-6ubuntu4.1) ... Setting up tzdata (2022a-0ubuntu0.20.04) ... Current default time zone: 'Etc/UTC' Local time is now: Sun May 22 13:55:35 UTC 2022. Universal Time is now: Sun May 22 13:55:35 UTC 2022. Run 'dpkg-reconfigure tzdata' if you wish to change it. Setting up liberror-perl (0.17029-1) ... Setting up autotools-dev (20180224.1) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build1) ... Setting up libsigsegv2:amd64 (2.12-2) ... Setting up pkg-config (0.29.1-0ubuntu4) ... Setting up libk5crypto3:amd64 (1.17-6ubuntu4.1) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu1.3) ... 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 git-man (1:2.25.1-1ubuntu3.4) ... Setting up libkrb5-3:amd64 (1.17-6ubuntu4.1) ... Setting up libmpdec2:amd64 (2.4.2-3) ... Setting up libpython3.8-stdlib:amd64 (3.8.10-0ubuntu1~20.04.4) ... Setting up python3.8 (3.8.10-0ubuntu1~20.04.4) ... Setting up guile-2.2-libs:amd64 (2.2.7+1-4) ... Setting up libpython3-stdlib:amd64 (3.8.2-0ubuntu2) ... Setting up libopts25-dev:amd64 (1:5.18.16-3) ... Setting up libtool (2.4.6-14) ... Setting up libicu66:amd64 (66.1-2ubuntu2.1) ... Setting up m4 (1.4.18-4) ... Setting up python3 (3.8.2-0ubuntu2) ... Setting up libgssapi-krb5-2:amd64 (1.17-6ubuntu4.1) ... Setting up libssh-4:amd64 (0.9.3-2ubuntu2.2) ... Setting up autoconf (2.69-11.1) ... Setting up libxml2:amd64 (2.9.10+dfsg-5ubuntu0.20.04.3) ... 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 libtool-bin (2.4.6-14) ... Setting up libcurl3-gnutls:amd64 (7.68.0-1ubuntu2.11) ... Setting up autogen (1:5.18.16-3) ... Setting up git (1:2.25.1-1ubuntu3.4) ... Processing triggers for libc-bin (2.31-0ubuntu9.7) ... Removing intermediate container f8c074f96178 ---> 83dfca860a56 Step 8/44 : RUN mkdir scripts ---> Running in 7708f989071c Removing intermediate container 7708f989071c ---> 96daa05ebd56 Step 9/44 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> e788232d78bd Step 10/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 3559ac4ad4db Step 11/44 : RUN ./install_cp2k_toolchain.sh --mpi-mode=mpich --enable-cuda=yes --gpu-ver=P100 --dry-run ---> Running in 22a96b231da7 MPI is detected and it appears to be MPICH Compiling with 24 processes. Wrote only configuration files (--dry-run). Removing intermediate container 22a96b231da7 ---> 4adb4b4ad388 Step 12/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 2a8d18607df8 Step 13/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 12f62c5c9739 ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== OpenBLAS-0.3.20.tar.gz: OK Checksum of OpenBLAS-0.3.20.tar.gz Ok OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== cmake-3.22.1-Linux-x86_64.sh: OK Checksum of cmake-3.22.1-Linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.22.1 Step cmake took 2.00 seconds. Removing intermediate container 12f62c5c9739 ---> df5f3482429b Step 14/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 3939717f64e1 Step 15/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in e1a2bce1ea1b ==================== Finding MPICH from system paths ==================== path to mpirun is /usr/bin/mpirun path to mpicc is /usr/bin/mpicc path to mpicxx is /usr/bin/mpicxx path to mpif90 is /usr/bin/mpif90 libmpifort is found in ld search path libmpicxx is found in ld search path libmpi is found in ld search path Step mpich took 0.00 seconds. Removing intermediate container e1a2bce1ea1b ---> 137b8f4493ae Step 16/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 3a96ed36f7c5 Step 17/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 5de358f25a2d ==================== Installing OpenBLAS ==================== OpenBLAS-0.3.20.tar.gz: OK Checksum of OpenBLAS-0.3.20.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.20 Step openblas took 134.00 seconds. Removing intermediate container 5de358f25a2d ---> afd444ef48c8 Step 18/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> b34da87e5dc0 Step 19/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 91d24180a4d2 ==================== Installing FFTW ==================== fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 74.00 seconds. ==================== Installing LIBINT ==================== libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 523.00 seconds. ==================== Installing LIBXC ==================== libxc-5.2.3.tar.gz: OK Checksum of libxc-5.2.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-5.2.3 Step libxc took 66.00 seconds. Removing intermediate container 91d24180a4d2 ---> a33b14efa9c1 Step 20/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 6cfe590287f0 Step 21/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in b81d8862fdef ==================== Installing Libxsmm ==================== libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.17 Step libxsmm took 17.00 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 50.00 seconds. ==================== Installing COSMA ==================== COSMA-v2.5.1.tar.gz: OK Checksum of COSMA-v2.5.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.5.1 Step cosma took 42.00 seconds. Removing intermediate container b81d8862fdef ---> ab940bd88f4d Step 22/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 4bbf668b4061 Step 23/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 215d30a282be ==================== Installing ELPA ==================== elpa-2021.11.002.tar.gz: OK Checksum of elpa-2021.11.002.tar.gz Ok patching file nvcc_wrap Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.11.002/cpu Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia Step elpa took 550.00 seconds. Step ptscotch took 0.00 seconds. Step superlu took 0.00 seconds. Step pexsi took 1.00 seconds. Removing intermediate container 215d30a282be ---> 87ff53dd4e3f Step 24/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> e1e1f7b45711 Step 25/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 49ef23027177 Step quip took 0.00 seconds. ==================== Installing gsl ==================== gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 60.00 seconds. Step plumed took 0.00 seconds. Removing intermediate container 49ef23027177 ---> c53abe0bc7e7 Step 26/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 84063c248e59 Step 27/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 1befc66f99f0 ==================== 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 129.00 seconds. Step libvdwxc took 0.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.2 Step spglib took 6.00 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 23.00 seconds. Removing intermediate container 1befc66f99f0 ---> b8f13c2b3f96 Step 28/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 3612c6f5c9fd Step 29/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in ae71de70ceb0 ==================== Installing spfft ==================== SpFFT-1.0.6.tar.gz: OK Checksum of SpFFT-1.0.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.6 Step spfft took 16.00 seconds. ==================== Installing spla ==================== SpLA-1.5.4.tar.gz: OK Checksum of SpLA-1.5.4.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.5.4 Step spla took 20.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.3.1.tar.gz: OK Checksum of SIRIUS-7.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.3.1 Step sirius took 252.00 seconds. Removing intermediate container ae71de70ceb0 ---> c2ed86e3e07e Step 30/44 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 96ee35d4734e Step 31/44 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 700a78c06f86 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory path to nvcc is /usr/local/cuda/bin/nvcc libcudart is found in ld search path libnvrtc is found in ld search path libcuda is found in ld search path libcufft is found in ld search path libcublas is found in ld search path Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib Found lib directory /usr/local/cuda-11.3/targets/x86_64-linux/lib 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_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_cuda.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda.psmp Wrote /opt/cp2k-toolchain/install/arch/local_cuda.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_cuda_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage_cuda.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 24 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 700a78c06f86 ---> 30cde80b967e Step 32/44 : WORKDIR /opt/cp2k ---> Running in 008c3a533254 Removing intermediate container 008c3a533254 ---> 230a1225cba1 Step 33/44 : COPY ./Makefile . ---> ea84b19599d6 Step 34/44 : COPY ./src ./src ---> 812b56ff7b9d Step 35/44 : COPY ./exts ./exts ---> 188039d5f17b Step 36/44 : COPY ./tools/build_utils ./tools/build_utils ---> b3f3f3b174f4 Step 37/44 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local_cuda.psmp ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local_cuda VERSION=psmp &> /dev/null || true ) && ( [ ! -f ./exe/local_cuda/cp2k.psmp ] || ldd ./exe/local_cuda/cp2k.psmp | grep -q libmpi )" ---> Running in 5343dc466919 './arch/local_cuda.psmp' -> '/opt/cp2k-toolchain/install/arch/local_cuda.psmp' Compiling cp2k... Removing intermediate container 5343dc466919 ---> 317714483a94 Step 38/44 : COPY ./data ./data ---> c452ae3b8da7 Step 39/44 : COPY ./tests ./tests ---> 6793ed3db982 Step 40/44 : COPY ./tools/regtesting ./tools/regtesting ---> 6fb37b41a694 Step 41/44 : ARG TESTOPTS="" ---> Running in c2ccb9287a61 Removing intermediate container c2ccb9287a61 ---> ca5d174613f6 Step 42/44 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> 25c9609709f0 Step 43/44 : RUN /bin/bash -c " TESTOPTS="${TESTOPTS}" ./test_regtest.sh 'local_cuda' 'psmp' |& tee report.log && rm -rf regtesting" ---> Running in 25fe1f5f10f1 Compiling cp2k... done. ========== Running Regtests ========== WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Discovering programs ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available Removing stale archives for psmp ... Resolving dependencies for psmp ... make -C /opt/cp2k/exts/dbcsr -f /opt/cp2k/exts/build_dbcsr/Makefile \ ARCHFILE=/opt/cp2k/arch/local_cuda.psmp \ LIBDIR=/opt/cp2k/lib/local_cuda/psmp/exts/dbcsr \ OBJDIR=/opt/cp2k/obj/local_cuda/psmp/exts/dbcsr \ USE_ACCEL="cuda" \ ACC="nvcc" \ ACCFLAGS="-g -arch sm_60 -O3 -allow-unsupported-compiler -Xcompiler='-fopenmp -Wall -Wextra -Werror' --std=c++11 -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL -D__HDF5 -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM -D__SPLA -D__SIRIUS -Xcompiler='-Wno-error'" Removing stale archives ... Resolving dependencies ... WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available echo unknown revision > "/opt/cp2k/obj/git-ref.tmp" --------------------------- GIT ------------------------------------------ CommitSHA: --------------------------- 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 362080 362080 signals STACK max stack size 8388608 unlimited bytes --------------------------- SELinux -------------------------------------- No SELinux installation found --------------------------- ARCH-file ------------------------------------ CC = /usr/bin/mpicc CXX = /usr/bin/mpicxx AR = ar -r FC = /usr/bin/mpif90 LD = /usr/bin/mpif90 # DFLAGS = -D__OFFLOAD_CUDA -D__DBCSR_ACC -D__LIBXSMM -D__parallel -D__FFTW3 -D__LIBINT -D__LIBXC -D__SCALAPACK -D__COSMA -D__ELPA -D__ELPA_NVIDIA_GPU -D__GSL -D__HDF5 -D__SPGLIB -D__LIBVORI -D__SPFFT -D__OFFLOAD_GEMM -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 = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/openblas-0.3.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.2.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/include/elpa_openmp-2021.11.002/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/include/elpa_openmp-2021.11.002/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.7/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.6/include' -I'/opt/cp2k-toolchain/install/SpLA-1.5.4/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.3.1/include/cuda -std=c11 -Wall -Wextra -Werror -Wno-vla-parameter -Wno-deprecated-declarations $(DFLAGS) -I/usr/local/cuda/include FCFLAGS = -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native -O3 -funroll-loops $(PROFOPT) -I'/opt/cp2k-toolchain/install/openblas-0.3.20/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-5.2.3/include' -I'/opt/cp2k-toolchain/install/libxsmm-1.17/include' -I'/opt/cp2k-toolchain/install/COSMA-2.5.1/include' -I'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/include/elpa_openmp-2021.11.002/modules' -I'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/include/elpa_openmp-2021.11.002/elpa' -I'/opt/cp2k-toolchain/install/gsl-2.7/include' -I/opt/cp2k-toolchain/install/hdf5-1.12.0/include -I/opt/cp2k-toolchain/install/spglib-1.16.2/include -I'/opt/cp2k-toolchain/install/SpFFT-1.0.6/include' -I'/opt/cp2k-toolchain/install/SpLA-1.5.4/include/spla' -I/opt/cp2k-toolchain/install/sirius-7.3.1/include/cuda $(FCDEBFLAGS) $(WFLAGS) $(DFLAGS) CXXFLAGS = -O2 -fPIC -fno-omit-frame-pointer -fopenmp -g -march=native -mtune=native --std=c++11 $(DFLAGS) -Wno-deprecated-declarations -I/usr/local/cuda/include # LDFLAGS = $(FCFLAGS) -Wl,--enable-new-dtags -L'/opt/cp2k-toolchain/install/openblas-0.3.20/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/openblas-0.3.20/lib' -L'/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/fftw-3.3.10/lib' -L'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib' -L'/opt/cp2k-toolchain/install/libxc-5.2.3/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxc-5.2.3/lib' -L'/opt/cp2k-toolchain/install/libxsmm-1.17/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libxsmm-1.17/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-2.5.1-cuda/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/COSMA-2.5.1-cuda/lib' -L'/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/elpa-2021.11.002/nvidia/lib' -L'/opt/cp2k-toolchain/install/gsl-2.7/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/gsl-2.7/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/spglib-1.16.2/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/spglib-1.16.2/lib' -L'/opt/cp2k-toolchain/install/libvori-210412/lib' -Wl,-rpath='/opt/cp2k-toolchain/install/libvori-210412/lib' -L'/opt/cp2k-toolchain/install/SpFFT-1.0.6/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpFFT-1.0.6/lib/cuda' -L'/opt/cp2k-toolchain/install/SpLA-1.5.4/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/SpLA-1.5.4/lib/cuda' -L'/opt/cp2k-toolchain/install/sirius-7.3.1/lib/cuda' -Wl,-rpath='/opt/cp2k-toolchain/install/sirius-7.3.1/lib/cuda' -L'/usr/local/cuda-11.3/targets/x86_64-linux/lib' -Wl,-rpath='/usr/local/cuda-11.3/targets/x86_64-linux/lib' -L'/usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs' -Wl,-rpath='/usr/local/cuda-11.3/targets/x86_64-linux/lib/stubs' LIBS = -lsirius -lcusolver -lspla -lspfft -lsymspg -lhdf5 -lhdf5_hl -lz -lgsl -lelpa_openmp -lcosma_prefixed_pxgemm -lcosma -lcosta -lTiled-MM -lscalapack -lxsmmf -lxsmm -ldl -lpthread -lxcf03 -lxc -lint2 -lfftw3_mpi -lfftw3 -lfftw3_omp -lmpifort -lmpicxx -lmpi -lopenblas -lvori -lstdc++ -lstdc++ -lcudart -lnvrtc -lcuda -lcufft -lcublas -lrt # GPUVER = P100 OFFLOAD_CC = nvcc OFFLOAD_FLAGS = -g -arch sm_60 -O3 -allow-unsupported-compiler -Xcompiler='-fopenmp -Wall -Wextra -Werror' --std=c++11 $(DFLAGS) OFFLOAD_TARGET = cuda # FYPPFLAGS = -n --line-marker-format=gfortran5 -------------------------- Build-Tools ----------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available =========== FC (psmp) =========== /usr/bin/mpif90 --version GNU Fortran (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 Copyright (C) 2019 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) =========== /usr/bin/mpicc --version gcc (Ubuntu 9.4.0-1ubuntu1~20.04.1) 9.4.0 Copyright (C) 2019 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. ========== OFFLOAD_CC (psmp) ========== nvcc --version nvcc: NVIDIA (R) Cuda compiler driver Copyright (c) 2005-2021 NVIDIA Corporation Built on Mon_May__3_19:15:13_PDT_2021 Cuda compilation tools, release 11.3, V11.3.109 Build cuda_11.3.r11.3/compiler.29920130_0 =========== 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 --------------------------------- WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available DBCSR Version: 2.3.0-rc1 (2022-05-03) ---------------------------- Modules ------------------------------------- Module system not installed. WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available *************************** Testing started **************************** ----------------------------- Settings --------------------------------- MPI ranks: 2 OpenMP threads: 2 GPU devices: 1 Workers: 6 Timeout [s]: 400 Work base dir: /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30 MPI exec: ['mpiexec'] Keepalive: True Debug: False ARCH: local_cuda VERSION: psmp Flags: omp,libint,fftw3,libxc,elpa,elpa_nvidia_gpu,parallel,mpi3,scalapack,cosma,xsmm,dbcsr_acc,spglib,sirius,libvori,libbqb,offload_cuda,spla_gemm_offloading ------------------------------------------------------------------------ Copying test files ... done Skipping QS/regtest-rma because its requirements are not satisfied. Skipping QS/regtest-rma-3D because its requirements are not satisfied. Skipping TMC/regtest_ana_on_the_fly because its requirements are not satisfied. Skipping QS/regtest-pexsi because its requirements are not satisfied. Skipping Fist/regtest-plumed2 because its requirements are not satisfied. Skipping Fist/regtest-quip because its requirements are not satisfied. Launched 308 test directories and 6 worker... >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/UNIT dbt_unittest - OK ( 3.63 sec) memory_utilities_unittest - OK ( 0.02 sec) grid_unittest - OK ( 2.07 sec) parallel_rng_types_unittest - OK ( 0.10 sec) libcp2k_unittest - OK ( 2.41 sec) dbt_tas_unittest - OK ( 1.95 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/UNIT (1 of 308) done in 10.17 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress-numer-meta H2O_tpss_mp2_numer.inp 25.48475769 OK ( 10.86 sec) CH3_tpss_mp2_numer.inp -1.978803939 OK ( 20.19 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress-numer-meta (2 of 308) done in 31.04 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress-numer-laplace H2O_br89_mp2_numer.inp 25.54239949 OK ( 11.67 sec) CH3_br89_mp2_numer.inp -2.036081344 OK ( 20.89 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress-numer-laplace (3 of 308) done in 32.56 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ec-force-meta N2_tpss_pade.inp -19.52888606 OK ( 12.09 sec) N2_pade_tpss.inp -19.79534215 OK ( 6.06 sec) N2_br89_pade.inp -19.51922271 OK ( 12.48 sec) N2_pade_br89.inp -19.79514891 OK ( 7.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ec-force-meta (4 of 308) done in 37.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress-meta H2O_tpss_mp2_an.inp 25.48691942 OK ( 14.35 sec) CH3_tpss_mp2_an.inp -2.548080625 OK ( 17.59 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress-meta (5 of 308) done in 31.94 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad-laplace H2O_br89_mp2.inp -17.15257683 OK ( 34.33 sec) CH_br89_mp2.inp -6.993666589 OK ( 33.51 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad-laplace (6 of 308) done in 67.84 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad-numer-meta H2O_tpss_mp2.inp -17.15988541 OK ( 36.75 sec) CH_tpss_mp2.inp -7.570243534 OK ( 44.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad-numer-meta (7 of 308) done in 80.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad-meta H2O_tpss_mp2.inp -17.1599027 OK ( 28.93 sec) CH_tpss_mp2.inp -7.008714517 OK ( 29.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad-meta (8 of 308) done in 58.68 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress-numer H2O_pbe_mp2_an.inp -0.5900550983 OK ( 11.08 sec) CH3_pbe_mp2_an.inp -2.463952592 OK ( 11.63 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress-numer (9 of 308) done in 22.71 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-admm-stress-numer H2O_grad_admm_numerical.inp 12.13379912 OK ( 29.86 sec) CH_grad_admm_numerical.inp -12.59613829 OK ( 23.03 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-admm-stress-numer (10 of 308) done in 52.88 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-libxc H2O-BP-PBEX.inp -17.17292555 OK ( 13.18 sec) H2O-BP-OPTX.inp -17.17308288 OK ( 12.05 sec) H2O-BP-BECKEX.inp -17.17219212 OK ( 7.53 sec) H2O-BP-Coul.inp -17.17292555 OK ( 4.63 sec) H2O-BP-sr.inp -16.71207469 OK ( 6.48 sec) H2O-BP-lr.inp -16.68987157 OK ( 6.98 sec) H2O-BP-cl.inp -17.63507875 OK ( 6.24 sec) H2O-BP-cl-trunc.inp -17.62988499 OK ( 5.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-libxc (11 of 308) done in 62.27 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-admm-grad-numer CH_grad_admm_default.inp -5.868029711 OK ( 37.89 sec) H2O_grad_admm_default.inp -17.00479536 OK ( 26.32 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-admm-grad-numer (12 of 308) done in 64.21 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-mp2-opt opt_basis_O_ext_init.inp -0.09704622654 OK ( 9.53 sec) opt_basis_O_auto_gen.inp -0.09700205609 OK ( 6.22 sec) opt_basis_O_num_func.inp -0.09706603394 OK ( 6.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-mp2-opt (13 of 308) done in 21.89 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad-numer H2O_pbe_mp2.inp -17.49878265 OK ( 18.63 sec) CH_pbe_mp2.inp -7.566477297 OK ( 25.43 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad-numer (14 of 308) done in 44.06 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress H2O_pbe_mp2_an.inp -0.5900590101 OK ( 9.18 sec) CH3_pbe_mp2_an.inp -2.463952592 OK ( 10.44 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-stress (15 of 308) done in 19.61 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-lr-stress H2O_mp2_lr.inp -9.326266052 OK ( 17.75 sec) CH_mp2_lr.inp -5.768335087 OK ( 17.51 sec) H2O_mp2_lr_Coulomb_metric.inp -9.324734166 OK ( 10.42 sec) H2O_mp2_mix_cl.inp -8.270687744 OK ( 12.24 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-lr-stress (16 of 308) done in 57.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-admm-stress H2O_stress_admm_none.inp -8.793875259 OK ( 18.95 sec) CH_stress_admm_none.inp -3.609430849 OK ( 16.85 sec) H2O_stress_admm.inp -9.357495889 OK ( 11.40 sec) CH_stress_admm.inp -3.521212708 OK ( 13.99 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-admm-stress (17 of 308) done in 61.18 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-lr-grad H2O_mp2_lr.inp -16.92805985 OK ( 21.78 sec) H2O_mp2_lr_mme.inp -16.85268813 OK ( 11.26 sec) CH_mp2_lr.inp -7.102687959 OK ( 25.36 sec) H2O_mp2_lr_Coulomb_metric.inp - OK ( 15.13 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-lr-grad (18 of 308) done in 73.53 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/LIBTEST/libvori test_01.inp - OK ( 12.65 sec) test_02.inp - OK ( 11.90 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/LIBTEST/libvori (19 of 308) done in 24.55 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-block H2O_block_mp2.inp -17.18255771 OK ( 14.72 sec) CH3_block_mp2.inp -7.284101371 OK ( 7.65 sec) H2O_block_lr.inp -16.85061087 OK ( 10.46 sec) H2O_block_rpa.inp -17.14569122 OK ( 6.53 sec) H2O_block_mp2_grad.inp -16.99004952 OK ( 28.94 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-block (20 of 308) done in 68.28 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad H2O_pbe_mp2.inp -17.49878265 OK ( 18.85 sec) CH_pbe_mp2.inp -7.494305861 OK ( 21.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-grad (21 of 308) done in 39.95 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/TMC/regtest_ana_post_proc TMC_ana_create_traj_without_ana.inp - OK ( 1.69 sec) TMC_ana_density.inp 0.139659294 OK ( 1.32 sec) TMC_ana_G_R.inp 0.005121194206 OK ( 1.66 sec) TMC_ana_dip_cl.inp - OK ( 1.67 sec) TMC_ana_deviation.inp 0.7681257138 OK ( 1.79 sec) TMC_ana_all.inp 0.7681257138 OK ( 1.64 sec) TMC_ana_extend_trajectory.inp - OK ( 2.05 sec) TMC_ana_restart.inp 0.7576606992 OK ( 1.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/TMC/regtest_ana_post_proc (22 of 308) done in 13.37 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-admm-grad H2O_grad_admm_none.inp -16.85941876 OK ( 28.05 sec) CH_grad_admm_none.inp -5.846828538 OK ( 23.38 sec) H2O_grad_admm.inp -16.87978481 OK ( 14.41 sec) CH_grad_admm.inp -5.84742691 OK ( 9.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-admm-grad (23 of 308) done in 75.31 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/LIBTEST/libbqb test_01.inp - OK ( 31.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/LIBTEST/libbqb (24 of 308) done in 31.14 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/TMC/regtest TMC_walltime.inp 0.7113671193 OK ( 3.83 sec) TMC_1pot_H2ONH4.inp 0.2032876892 OK ( 1.68 sec) TMC_prot_reorder.inp 4.776191085 OK ( 2.28 sec) TMC_atom_swap_test.inp 0.8489590588 OK ( 1.83 sec) TMC_PT.inp 0.5502905115 OK ( 1.76 sec) TMC_NPT.inp 4.418352709 OK ( 1.56 sec) TMC_NPT_2pot.inp 4.768287629 OK ( 2.07 sec) TMC_NPT_2pot_2.inp 4.765842616 OK ( 2.25 sec) TMC_NPT_2pot_PT.inp 4.785570832 OK ( 1.98 sec) TMC_sub_box.inp - OK ( 1.89 sec) TMC_test_restart_0.inp 0.5647552594 OK ( 1.57 sec) TMC_test_restart_1.inp 0.5521805034 OK ( 1.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/TMC/regtest (25 of 308) done in 24.33 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-corr_dipm run-corr_dipm-RKS.inp 0.0002025426 OK ( 4.67 sec) run-corr_dipm-UKS.inp 0.0002023505 OK ( 6.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-corr_dipm (26 of 308) done in 10.70 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-grid simple_non-ortho_grid_auto.inp -18.04976254 OK ( 2.80 sec) simple_non-ortho_grid_validate.inp -18.04976254 OK ( 0.38 sec) simple_non-ortho_grid_ref.inp -18.04976254 OK ( 0.33 sec) simple_non-ortho_grid_dgemm.inp -18.05635362 OK ( 0.46 sec) simple_ortho_grid_auto.inp -21.04944231 OK ( 1.24 sec) simple_ortho_grid_validate.inp -21.04944231 OK ( 0.77 sec) simple_ortho_grid_ref.inp -21.04944231 OK ( 0.60 sec) simple_ortho_grid_dgemm.inp -21.04944232 OK ( 0.60 sec) H2O-1_non-ortho_grid_auto.inp -17.17857472 OK ( 5.60 sec) H2O-1_non-ortho_grid_dgemm.inp -17.17857473 OK ( 3.33 sec) H2O-1_ortho_grid_auto.inp -17.17857476 OK ( 3.63 sec) H2O-1_ortho_grid_dgemm.inp -17.17857476 OK ( 2.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-grid (27 of 308) done in 22.42 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rs-dhft CH3-rsLDAlrMP2.inp -7.337744307 OK ( 10.74 sec) H2O-rsLDAlrMP2.inp -17.1388441 OK ( 5.25 sec) H2O-B2P3LYP.inp -17.03098231 OK ( 3.27 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rs-dhft (28 of 308) done in 19.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sos-mp2-lr H2O-sos-mp2-cubic-lr.inp -16.86110233 OK ( 10.81 sec) H2O-sos-mp2-lr.inp -16.861067 OK ( 8.26 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sos-mp2-lr (29 of 308) done in 19.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-ri-2 CH-hfx-ri-rho.inp -38.2647436 OK ( 13.30 sec) CH-hfx-ri-mo.inp -38.26766414 OK ( 16.77 sec) Ne-hfx-pbc-metric-rho.inp -636.7201038 OK ( 7.75 sec) Ne-hfx-pbc-metric-mo.inp -635.5117223 OK ( 8.43 sec) CH3-b3lyp-ADMM.inp -7.413742784 OK ( 17.87 sec) H2O-pbe0-stress-truncated.inp 1.085028582 OK ( 8.89 sec) H2O-hfx-stress-identity.inp 0.788736348 OK ( 6.35 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-ri-2 (30 of 308) done in 79.36 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rpa-lr H2O-ri-rpa-lr.inp -16.84782896 OK ( 9.99 sec) H2O-ri-rpa-lr-mme.inp -16.85102758 OK ( 3.24 sec) H2O-rpa-axk-lr.inp -16.84095653 OK ( 15.30 sec) H2O-rpa-cubic-lr.inp -16.86772488 OK ( 4.94 sec) H2O-rpa-cubic-lr-mme.inp -16.85766748 OK ( 6.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rpa-lr (31 of 308) done in 39.85 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-lr H2O-mp2-direct-lr.inp -76.04957937 OK ( 7.19 sec) H2O-mp2-gpw-lr.inp -16.9640689 OK ( 6.60 sec) H2O-ri-mp2-lr.inp -16.86182188 OK ( 4.64 sec) H2O-ri-mp2-lr-mme.inp -16.85618539 OK ( 14.18 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-lr (32 of 308) done in 32.61 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-negf li_chain.inp - OK ( 14.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-negf (33 of 308) done in 14.97 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-rpa-rse RI_RPA_RSE_H2_minus.inp -1.006685758 OK ( 8.38 sec) Cubic_RPA_RSE_H2.inp -1.174785704 OK ( 2.59 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-rpa-rse (34 of 308) done in 10.97 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-hirshfeld-3 HeH-noconstraint.inp 0.1450972684 OK ( 2.37 sec) HeH-cdft-1.inp 0.1552195047 OK ( 1.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-hirshfeld-3 (35 of 308) done in 3.58 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-negf-fft li_chain_kp.inp - OK ( 19.52 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-negf-fft (36 of 308) done in 19.52 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-hirshfeld HeH-noconstraint.inp -3.010674466 OK ( 2.15 sec) He+-noconstraint.inp -2.050079345 OK ( 0.64 sec) H-noconstraint.inp -0.4573446578 OK ( 0.62 sec) HeH-cdft-1.inp 1.135281643 OK ( 0.47 sec) HeH-cdft-2.inp 1.681172869 OK ( 0.53 sec) HeH-cdft-3.inp 1.197176183 OK ( 0.60 sec) HeH-cdft-4.inp 1.567706386 OK ( 0.61 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-hirshfeld (37 of 308) done in 5.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-hirshfeld-2 HeH-noconstraint.inp -3.010674466 OK ( 2.15 sec) HeH-cdft-state-1.inp 0.1610583372 OK ( 1.16 sec) HeH-cdft-state-2.inp 1.84971097 OK ( 2.12 sec) HeH-mixed-cdft-1.inp 204.3571383 OK ( 1.01 sec) HeH-mixed-cdft-2.inp 154.1498191 OK ( 0.70 sec) HeH-mixed-cdft-3.inp -2.804776098 OK ( 0.66 sec) HeH-mixed-cdft-8.inp 204.3571383 OK ( 0.48 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-hirshfeld-2 (38 of 308) done in 8.28 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-rpa-axk RPA_AXK_H2O.inp -17.23050741 OK ( 27.89 sec) RPA_AXK_H2O_svd.inp -17.23049262 OK ( 13.82 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-rpa-axk (39 of 308) done in 41.70 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-gapw CH3-BP-MO_DIAG.inp -7.348578849 OK ( 12.11 sec) CH3-BP-MO_NO_DIAG.inp -7.348578849 OK ( 5.43 sec) CH3-BP-CAUCHY.inp -7.348578849 OK ( 5.66 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.05244368 OK ( 4.60 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.5056052759 OK ( 4.60 sec) H2O-ADMMP-OPTX.inp -16.84585714 OK ( 5.77 sec) O2-triplet-ADMMS.inp -31.32005439 OK ( 27.18 sec) MD-1.inp -8.052122225 OK ( 11.82 sec) H2-geo-ALL.inp -1.155603004 OK ( 9.81 sec) MD-2-ALL.inp -8.053185719 OK ( 13.26 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-gapw (40 of 308) done in 100.25 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-xastdp He-LDA-extRI_XAS.inp 25.87501 OK ( 3.59 sec) Ne-LDA-e_range.inp 829.640328 OK ( 2.73 sec) H2O-B3LYP-full.inp 519.822873 OK ( 9.14 sec) H2O-B3LYP-full-restart.inp - OK ( 1.21 sec) CO-PBE0.inp 519.471902 OK ( 5.74 sec) C2H2-PBE-ri_region.inp 269.849841 OK ( 7.45 sec) H2O-32-ot_solver.inp 500.422869 OK ( 20.96 sec) Ne-pbc-truncated.inp 890.773794 OK ( 5.02 sec) Ne-pbc-truncated-tc_metric.inp 890.78082 OK ( 3.93 sec) Ne-pbc-shortrange.inp 890.608044 OK ( 2.07 sec) Ne-pbc-shortrange-sr_metric.inp 890.609224 OK ( 2.56 sec) Ne-pbc-shortrange-ovlp_metric.inp 890.615305 OK ( 2.43 sec) SiH4-PBE0-admm-pseudo.inp 146.185955 OK ( 18.60 sec) CH3-PBE-uks.inp 265.243341 OK ( 10.83 sec) Ar-HF-2p-SOC-rcs.inp 261.349222 OK ( 2.21 sec) Ar-HF-2p-SOC-os.inp 261.347679 OK ( 3.66 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-xastdp (41 of 308) done in 102.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gw2x H2O-B3LYP-pseudo_cano.inp 538.170258 OK ( 11.11 sec) H2O-B3LYP-GW2Xs.inp 537.831758 OK ( 5.66 sec) HCN-PBE0-SCS_GW2X.inp 404.819361 OK ( 9.37 sec) O2-HF-uks.inp 524.866496 OK ( 10.14 sec) CH3F-PBEh-admm-pseudo.inp 679.556996 OK ( 25.84 sec) Ne-pbc-shortrange.inp 904.378971 OK ( 4.47 sec) Ne-pbc-truncated.inp 919.922795 OK ( 3.33 sec) SiH4-HF-xps_only.inp 106.675736 OK ( 18.88 sec) SiH4-BHandHLYP-xps_only.inp 106.089668 OK ( 9.24 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gw2x (42 of 308) done in 98.06 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pod helium-pbe-3A.inp -5.073245962 OK ( 6.23 sec) helium-pbe-4A.inp -5.080595414 OK ( 6.33 sec) helium-pbe-5A.inp -5.082976664 OK ( 3.12 sec) ethylene-pbe-4A.inp -26.56120429 OK ( 9.44 sec) furane-pbe-4A.inp -80.83277823 OK ( 19.82 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pod (43 of 308) done in 44.94 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SIRIUS/regtest-1 Au.inp -147.2278956 OK ( 11.74 sec) Fe.inp -253.6686857 OK ( 9.58 sec) Fe_dos.inp -253.6686941 OK ( 12.02 sec) He-full-potential.inp -2.835108245 OK ( 17.29 sec) SrVO.inp -156.3871151 OK ( 13.05 sec) LiF.inp -36.65853754 OK ( 3.52 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SIRIUS/regtest-1 (44 of 308) done in 67.20 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-1 h2o_dipole.inp 0.9089276367 OK ( 11.32 sec) h2o_polar.inp 16.63476914 OK ( 9.34 sec) h2o_pdip.inp 0.9610185618 OK ( 10.21 sec) h2o_periodic.inp 13.97414407 OK ( 12.64 sec) h2o_gga.inp 16.51424715 OK ( 19.19 sec) h2o_gapw.inp 17.02882884 OK ( 12.02 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-1 (45 of 308) done in 74.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-3 h2o_pbe0.inp 0.4119019637 OK ( 9.65 sec) h2o_pbe0_admm.inp 0.4263691899 OK ( 6.71 sec) h2o_HSE06.inp 0.4362638654 OK ( 7.63 sec) h2o_HSE06_admm.inp 0.3816884589 OK ( 11.48 sec) h2o_pbe0TC.inp 0.4301922613 OK ( 6.98 sec) h2o_pbe0TC_admm.inp 0.4265878627 OK ( 9.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-3 (46 of 308) done in 51.88 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-2 h2o_lri.inp 22.21657574 OK ( 18.44 sec) h2o_pade_fd.inp 16.83333632 OK ( 25.87 sec) h2o_hfx.inp 15.5040875 OK ( 14.48 sec) h2o_hfx_admm.inp 15.32510905 OK ( 12.58 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-2 (47 of 308) done in 71.38 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-4 h2o_dip01.inp -0.150643971 OK ( 13.83 sec) h2o_dip02.inp 0.1490383186 OK ( 5.04 sec) h2o_dip03.inp 0.1490383203 OK ( 2.51 sec) h2o_dip04.inp 0.1278917241 OK ( 5.08 sec) h2o_dip05.inp 0.08046314084 OK ( 6.17 sec) h2o_dip06a.inp 0.09406754787 OK ( 12.10 sec) h2o_dip06.inp 0.1132629666 OK ( 9.99 sec) h2o_dip07.inp 0.1712863223 OK ( 5.02 sec) h2o_dip08.inp 0.150416155 OK ( 5.20 sec) h2o_dip09.inp 0.1010812667 OK ( 7.41 sec) h2o_dip10.inp 0.1506442669 OK ( 10.62 sec) h2o_dip11.inp 0.08046596943 OK ( 13.76 sec) h2o_dip11b.inp 0.1046783639 OK ( 10.96 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-4 (48 of 308) done in 107.69 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda-force-2 h2o_f09.inp -17.04837819 OK ( 18.69 sec) h2o_f10.inp -16.66860074 OK ( 19.23 sec) h2o_f10b.inp -17.00363265 OK ( 17.71 sec) h2o_f10c.inp -17.1129058 OK ( 20.68 sec) h2o_f11.inp -17.23630838 OK ( 28.44 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda-force-2 (49 of 308) done in 104.74 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda-force-4 h2o_v01.inp 402.001457 OK ( 51.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda-force-4 (50 of 308) done in 51.97 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-embed H2O_H2_pbe.inp -18.32163639 OK ( 23.17 sec) H2O_H2_pbe_mp2.inp -18.31785125 OK ( 32.63 sec) H2O_H2_pbe_rpa_restart.inp -18.36108568 OK ( 11.00 sec) H4_H8_pbe_pbe0_const_pot.inp -3.975521806 OK ( 39.65 sec) H_H_pbe_pbe0_triplet.inp -0.9402972347 OK ( 11.92 sec) H_H_pbe_pbe0_triplet_restart.inp -0.9402972346 OK ( 10.57 sec) H_H_pbe_pbe0_singlet_roks.inp -1.050607185 OK ( 17.84 sec) H2O_H2_pbe_grid.inp -18.32462498 OK ( 17.19 sec) H_H_pbe_pbe0_triplet_grid.inp -0.9402882654 OK ( 9.84 sec) H_H_pbe_pbe0_triplet_grid_restart_cube.inp -0.9402882654 OK ( 7.47 sec) H_H_given_embed.inp -0.4908067895 OK ( 2.60 sec) H2O_H2_pbe_baerends_uks.inp -18.32467602 OK ( 30.96 sec) H2O_H2_pbe_FAB.inp -18.38265854 OK ( 20.94 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-embed (51 of 308) done in 235.77 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda-force h2o_f01.inp -17.04837835 OK ( 18.53 sec) h2o_f02.inp -17.10271326 OK ( 15.06 sec) h2o_f03.inp -17.00411158 OK ( 15.30 sec) h2o_f04.inp -17.04707452 OK ( 13.68 sec) h2o_f05.inp -17.24250916 OK ( 11.30 sec) h2o_f06.inp -17.24250916 OK ( 9.09 sec) h2o_f07.inp -17.23463663 OK ( 12.42 sec) h2o_f08a.inp -17.23033252 OK ( 17.48 sec) h2o_f08b.inp -17.2320736 OK ( 18.44 sec) CH2O_stda-xtb-s_virtual_shift.inp 0.0779158 OK ( 5.18 sec) water_xTB_virtual_shift.inp 0.236248 OK ( 15.68 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda-force (52 of 308) done in 152.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda-force-3 h2o_f18.inp -16.6686002 OK ( 36.67 sec) h2o_f19.inp -16.67209151 OK ( 24.62 sec) h2o_f20.inp -16.67215318 OK ( 26.84 sec) h2o_f21.inp -17.01262005 OK ( 14.35 sec) h2o_f22.inp -17.13162782 OK ( 15.43 sec) h2o_f23.inp -17.19069235 OK ( 11.01 sec) h2o_f24.inp -17.19751729 OK ( 16.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda-force-3 (53 of 308) done in 144.96 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-1 ch2o.inp -7.844565703 OK ( 4.70 sec) ch2o_geo.inp -7.846529425 OK ( 0.65 sec) ch2o_lsd.inp -7.196501824 OK ( 7.54 sec) ch2o_smear.inp -7.196501824 OK ( 6.69 sec) tmol.inp -41.90853886 OK ( 6.34 sec) h2.inp -1.034582236 OK ( 3.97 sec) h2_kab.inp -0.9981670761 OK ( 3.23 sec) h2o-md.inp -185.148027 OK ( 10.19 sec) h2o_str.inp -5.76547341 OK ( 5.26 sec) h2o-atprop.inp -185.167049 OK ( 8.44 sec) h2o-atprop0.inp -187.4549931 OK ( 1.48 sec) si_geo.inp -14.55678349 OK ( 5.37 sec) si_kp.inp -14.75431717 OK ( 13.52 sec) h2o_dimer.inp -11.54506384 OK ( 4.33 sec) ghost.inp -1.034582219 OK ( 0.51 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-1 (54 of 308) done in 82.23 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-diag He2-energy-diag.inp -4.892580811 OK ( 4.84 sec) He2-cdft-diag-1.inp -4.526329437 OK ( 2.91 sec) He2-cdft-diag-2.inp -4.526329531 OK ( 3.08 sec) He2-mixed-cdft-diag-1.inp 444.4931577 OK ( 1.74 sec) He2-mixed-cdft-diag-2.inp 0.1208649336 OK ( 1.27 sec) He2-mixed-cdft-diag-3.inp 444.4934713 OK ( 1.21 sec) He2-mixed-cdft-diag-5.inp 444.4934713 OK ( 1.21 sec) He2-mixed-cdft-diag-6.inp 34.27331399 OK ( 1.18 sec) He2-mixed-cdft-diag-7.inp 535.8698733 OK ( 1.14 sec) He2-cdft-alphabeta-diag-1.inp -3.044689113 OK ( 2.11 sec) He2-cdft-alphabeta-diag-2.inp -3.044689418 OK ( 2.29 sec) He2-mixed-cdft-alphabeta-diag-1.inp 5.100790079 OK ( 1.27 sec) He2-cdft-alphabeta-diag-md-1.inp -4.092821225 OK ( 17.06 sec) He2-cdft-alphabeta-diag-md-2.inp -4.332289335 OK ( 14.84 sec) He2-cdft-alphabeta-diag-md-3.inp -3.818257075 OK ( 20.12 sec) He2-cdft-alphabeta-diag-md-4.inp -4.04476455 OK ( 19.23 sec) He2-cdft-alphabeta-diag-3.inp -4.416814537 OK ( 9.99 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-diag (55 of 308) done in 105.48 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-5 h2o_dip12.inp 0.1975508922 OK ( 10.09 sec) h2o_dip13.inp 0.1490383186 OK ( 5.65 sec) h2o_dip13b.inp 0.1516718317 OK ( 6.80 sec) h2o_dip13c.inp 0.1686271949 OK ( 6.92 sec) h2o_dip14.inp 0.815745823 OK ( 15.53 sec) h2o_dip15.inp 0.1769970021 OK ( 7.63 sec) h2o_dip15b.inp 0.1532607084 OK ( 11.51 sec) h2o_dip16.inp 0.1571280933 OK ( 5.69 sec) h2o_dip16b.inp 0.1312796511 OK ( 11.46 sec) h2o_dip17.inp 0.1057790504 OK ( 8.08 sec) h2o_dip18.inp 0.1642328389 OK ( 6.00 sec) h2o_dip19.inp 0.1320112224 OK ( 10.02 sec) h2o_dip20.inp 0.2606203972 OK ( 6.40 sec) h2o_dip21.inp 0.176823912 OK ( 5.18 sec) h2o_dip22.inp 0.1352091642 OK ( 8.49 sec) h2o_dip23.inp 0.2926687791 OK ( 8.63 sec) h2o_dip24.inp 0.1434277946 OK ( 15.69 sec) h2o_dip25.inp 0.1490383186 OK ( 7.26 sec) h2o_dip26.inp 0.8571829439 OK ( 28.04 sec) h2o_dip27.inp 0.8535842331 OK ( 17.10 sec) h2o_dip28.inp 0.8448106301 OK ( 17.53 sec) h2o_dip32.inp 0.7482232582 OK ( 11.52 sec) h2o_dip35.inp 0.1522249946 OK ( 6.67 sec) h2o_dip36.inp 0.1522250782 OK ( 14.52 sec) h2o_dip37.inp 0.1477315733 OK ( 12.62 sec) h2o_dip38.inp -0.1578915709 OK ( 31.96 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-debug-5 (56 of 308) done in 297.00 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14121633 OK ( 5.61 sec) H2O-32-xtb-ls-2.inp -46.15067547 OK ( 1.38 sec) H2O-32-xtb-ls-3.inp -92.31598524 OK ( 1.93 sec) H2O-32-xtb-ls-4.inp -92.31598406 OK ( 1.72 sec) H2O-32-xtb-ls-5.inp -92.3159849 OK ( 1.45 sec) H2O-32-xtb-ls-6.inp -92.31598406 OK ( 1.61 sec) H2O-32-xtb-ls-7.inp -92.31598488 OK ( 1.48 sec) H2O-32-xtb-ls-8.inp -92.3159849 OK ( 1.96 sec) H2O-xtb-tc2-1.inp -92.31598418 OK ( 1.36 sec) H2O-xtb-tc2-2.inp -92.31598418 OK ( 1.31 sec) H2O-32-xtb-trs4.inp -46.1506755 OK ( 0.99 sec) H2O-32-xtb-trs4-dyn.inp -46.1506755 OK ( 1.15 sec) h2o_vib.inp 1465.66469 OK ( 4.49 sec) tmol.inp -41.90853886 OK ( 6.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-4 (57 of 308) done in 32.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-force-2 h2o_f11.inp -17.08499354 OK ( 23.55 sec) h2o_f12.inp -17.23314438 OK ( 11.98 sec) h2o_f13.inp -17.21220473 OK ( 25.63 sec) h2o_f14.inp -17.07269323 OK ( 30.06 sec) h2o_f15.inp -17.18915023 OK ( 13.61 sec) h2o_f16.inp -17.18920547 OK ( 13.07 sec) h2o_f17.inp -17.20476266 OK ( 11.99 sec) h2o_f18.inp -16.70951382 OK ( 20.50 sec) h2o_f19.inp -17.21018149 OK ( 23.04 sec) h2o_f20.inp -17.18911874 OK ( 10.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-force-2 (58 of 308) done in 183.84 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-2 H2O-field-gopt.inp -5.769609648 OK ( 5.76 sec) H2O-field-gopt-lsd.inp -5.769609701 OK ( 5.16 sec) H2O-field.inp - OK ( 10.08 sec) H2O-field-lsd.inp -5.769489861 OK ( 0.61 sec) HF-field.inp -5.628170441 OK ( 2.04 sec) HF-field-gopt.inp -5.663331798 OK ( 4.05 sec) HF-field-debug.inp - OK ( 11.29 sec) HF-dfilter-debug.inp - OK ( 5.99 sec) HF-dfield-gopt.inp -5.661139759 OK ( 1.60 sec) HF-dfield.inp -5.66099021 OK ( 0.59 sec) HF-dfield-debug.inp - OK ( 3.10 sec) HF-loc-field.inp -5.652863033 OK ( 0.23 sec) HF-loc-field-gopt.inp -5.670654666 OK ( 3.97 sec) HF-loc-field-debug.inp - OK ( 3.31 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-2 (59 of 308) done in 57.77 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-3 NdF3.inp -16.3090402 OK ( 2.02 sec) h2o_rtp.inp -5.765490191 OK ( 7.14 sec) h2o_emd.inp -5.766832214 OK ( 6.89 sec) si8_wan.inp -14.36403407 OK ( 4.23 sec) si_kp.inp -14.75266668 OK ( 2.09 sec) tmol.inp -41.90853886 OK ( 9.76 sec) ch2o.inp -7.844565703 OK ( 0.99 sec) ch2o_print.inp -7.844565703 OK ( 1.50 sec) ch2o_cube.inp -7.844565703 OK ( 1.67 sec) ch2o_dens.inp -7.844565703 OK ( 1.06 sec) ch2o_loc.inp -13.55045388 OK ( 7.21 sec) ch2o_mos.inp -7.844565703 OK ( 0.74 sec) si_print.inp -14.75266668 OK ( 2.07 sec) si_band.inp -14.75266668 OK ( 1.57 sec) H2O-geo-pdos.inp -5.768724843 OK ( 0.36 sec) graphite-stm.inp -7.913521934 OK ( 5.80 sec) si_dos.inp -14.75266668 OK ( 1.66 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-3 (60 of 308) done in 56.78 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-stda water_xTB.inp 0.126001 OK ( 12.31 sec) water_xTB_2.inp 0.186902 OK ( 7.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-stda (61 of 308) done in 19.69 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-force h2o_f01.inp -16.9707221 OK ( 29.38 sec) h2o_f02.inp -17.00582466 OK ( 19.23 sec) h2o_f03.inp -17.00548875 OK ( 17.38 sec) h2o_f04.inp -17.10679698 OK ( 13.28 sec) h2o_f05.inp -17.09136193 OK ( 12.35 sec) h2o_f06.inp -16.55487975 OK ( 30.16 sec) h2o_f07.inp -17.00806156 OK ( 29.51 sec) h2o_f08.inp -17.12526296 OK ( 12.85 sec) h2o_f09.inp -17.21975281 OK ( 15.29 sec) h2o_f10.inp -17.0295482 OK ( 12.42 sec) h2o_f10b.inp -17.08503047 OK ( 16.52 sec) h2o_tddfpt_newtonx.inp -17.2218132 OK ( 22.39 sec) h2o_statefollow.inp -17.23201552 OK ( 16.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-force (62 of 308) done in 247.43 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-elpa-2 H2O-elpa-redistribute.inp -16.97332797 OK ( 1.46 sec) H2O-elpa-redistribute-forced.inp -16.97332797 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-elpa-2 (63 of 308) done in 2.14 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-debug ch2o_t01.inp 1.089157505 OK ( 2.04 sec) ch2o_t02.inp 1.089157505 OK ( 0.67 sec) ch2o_t03.inp 1.145919821 OK ( 2.79 sec) ch2o_t04.inp 1.098296622 OK ( 3.14 sec) ch2o_t05.inp 22.68436521 OK ( 0.90 sec) ch2o_t06.inp 23.01178495 OK ( 1.88 sec) ch2o_t07.inp 0.9541018349 OK ( 5.70 sec) ch2o_t08.inp 0.963128389 OK ( 6.55 sec) ch3br_nonbond_2.inp -11.78062819 OK ( 15.99 sec) ch3br_nonbond.inp -11.78062802 OK ( 0.89 sec) ch3br_atprop_nonbond.inp -11.7811295 OK ( 8.86 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-debug (64 of 308) done in 49.40 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-strong atomic-water.inp -33.93945472 OK ( 13.26 sec) bn.inp -50.59995923 OK ( 9.25 sec) BNH2-sheet.inp -13.64184838 OK ( 8.71 sec) FH-chain.strong.inp -98.6388508 OK ( 9.57 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-strong (65 of 308) done in 40.79 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-5 He2H-noconstraint.inp -5.883355211 OK ( 2.10 sec) He2H-cdft-state-1a.inp 1.594524947 OK ( 2.67 sec) He2H-cdft-state-1b.inp 0.5152357833 OK ( 6.03 sec) He2H-cdft-state-2a.inp 1.994632274 OK ( 5.31 sec) He2H-cdft-state-2b.inp 1.852668459 OK ( 2.65 sec) He2H-mixed-cdft-1.inp -6.848137196 OK ( 2.63 sec) He2H-mixed-cdft-2.inp -7.903685239 OK ( 2.42 sec) He2H-mixed-cdft-3.inp -5.780093247 OK ( 1.22 sec) He2H-mixed-cdft-4.inp -6.736747338 OK ( 5.88 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-5 (66 of 308) done in 30.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-stda-force h2o_f12.inp -5.850528424 OK ( 31.47 sec) h2o_f13.inp -5.768600886 OK ( 34.61 sec) h2o_f14.inp -5.768600886 OK ( 18.12 sec) h2o_f18.inp -5.770374374 OK ( 18.02 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-stda-force (67 of 308) done in 102.22 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-force-3 h2o_f21.inp -17.189179 OK ( 21.59 sec) h2o_f22.inp -17.206662 OK ( 13.66 sec) h2o_f23.inp -16.7130546 OK ( 30.05 sec) h2o_f24.inp -17.20661694 OK ( 25.21 sec) h2o_f26.inp -16.75786275 OK ( 20.69 sec) h2o_f27.inp -16.75664525 OK ( 30.46 sec) h2o_f28.inp -16.74272703 OK ( 17.58 sec) h2o_f29.inp -17.20900976 OK ( 9.54 sec) h2o_f30.inp -17.20343837 OK ( 19.10 sec) h2o_f31.inp -17.21362921 OK ( 20.11 sec) h2o_f32.inp -17.21068142 OK ( 20.76 sec) h2o_f33.inp -16.75717078 OK ( 23.58 sec) h2o_f34.inp -16.75710416 OK ( 16.02 sec) h2o_f35.inp -16.75717078 OK ( 15.09 sec) h2o_f36.inp -16.73841192 OK ( 26.63 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-force-3 (68 of 308) done in 310.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-3 ch2o_t1.inp 0.181985 OK ( 14.08 sec) ch2o_t2.inp 0.241729 OK ( 9.42 sec) ch2o_t3.inp 0.182932 OK ( 5.31 sec) ch2o_t4.inp 0.241502 OK ( 3.45 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-3 (69 of 308) done in 32.27 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-2 ch2o_pbe_rks_s_tddfpt.inp 3.80635 OK ( 14.09 sec) ch2o_pbe_rks_t_tddfpt.inp 3.06218 OK ( 3.80 sec) ch2o_pbe0_rks_s_tddfpt.inp 4.07191 OK ( 11.42 sec) ch2o_pbe0_rks_t_tddfpt.inp 3.29612 OK ( 4.65 sec) ch2o_pbe0_rks_s_tddfpt_admm.inp 3.96493 OK ( 10.06 sec) ch2o_pbe0_rks_s_tddfpt_admm2.inp 3.96586 OK ( 6.59 sec) no_pbe_uks_d_tddfpt.inp 0.18686 OK ( 9.23 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-2 (70 of 308) done in 59.84 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-4 <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-4 (71 of 308) done in 0.00 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-5 AdeThyvdW.inp -58.89501875 OK ( 104.93 sec) ice.inp -46.3184904 OK ( 10.08 sec) ice2.inp -46.30633641 OK ( 14.80 sec) Ru_geo.inp -7.012460115 OK ( 10.39 sec) ef_stress1.inp - OK ( 23.77 sec) ef_stress2.inp - OK ( 5.00 sec) ef_stress3.inp - OK ( 27.58 sec) ef_stress4.inp - OK ( 9.49 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-5 (72 of 308) done in 206.05 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda CH2O_none.inp 0.00245398 OK ( 15.97 sec) CH2O_s1.inp 0.00464871 OK ( 19.34 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stda (73 of 308) done in 35.31 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-stress H2O_stress_an.inp -0.5255529735 OK ( 9.14 sec) H2O_stress_numdiag_mme.inp 0.07715862558 OK ( 10.56 sec) H2_stress_num.inp -3.157087759 OK ( 15.07 sec) H2_stress_num_mme.inp -1.100039785 OK ( 11.59 sec) CH3_stress_an.inp 16.6390389 OK ( 14.93 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-stress (74 of 308) done in 61.30 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Pimd/regtest-2 water-micro-helium.inp 0.001071348962 OK ( 35.65 sec) water-micro-helium-therminit.inp 0.001071374994 OK ( 30.33 sec) w512_pint_nose.inp 9.578071153 OK ( 2.31 sec) w512_pint_gle.inp -3.5646497 OK ( 3.92 sec) w512_pint_pile.inp 3.107998057 OK ( 4.28 sec) w512_pint_piglet.inp 218.9911465 OK ( 22.93 sec) w512_pint_qtb_fp0.inp 3.109715263 OK ( 4.73 sec) w512_pint_qtb_fp1.inp 3.110270402 OK ( 4.43 sec) w512_pint_qtb_fp1-1.restart 3.15487592 OK ( 6.39 sec) centroid_velocity_init.inp 0.3299975199 OK ( 0.46 sec) he32_density.inp -2.141557593e-05 OK ( 3.28 sec) he32_only_worm.inp 0.0003284803258 OK ( 20.25 sec) he32_only_worm_restart.inp 0.0003105689382 OK ( 19.55 sec) water-in-helium-worm.inp -0.0004243530344 OK ( 20.93 sec) water-in-helium-striding.inp 0.09214963489 OK ( 23.03 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Pimd/regtest-2 (75 of 308) done in 202.48 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Pimd/regtest-1 h2o_pint_fist_nose.inp 0.01072113287 OK ( 0.35 sec) h2o_pint_fist_nose_restart.inp 0.01072368584 OK ( 0.40 sec) h2o_pint_qs_nve.inp -17.13740405 OK ( 10.51 sec) h2o_pint_qs_nose.inp -17.12953708 OK ( 5.95 sec) h2o_pint_qs_nose_restart.inp -17.12953688 OK ( 5.82 sec) h2o_pint_exact_harm.inp 0.00285427771 OK ( 0.16 sec) h2o_pint_rpmd.inp 0.01150348773 OK ( 0.15 sec) h2o_pint_constraints_nose.inp 0.009752748812 OK ( 0.16 sec) h2o_pint_constraints_exact.inp 0.002812781208 OK ( 0.13 sec) h2o_pint_beadwise_constraints_exact.inp 0.002656664555 OK ( 0.13 sec) he32_only.inp -2.141557593e-05 OK ( 40.80 sec) he32_only_restart.inp -1.437723666e-05 OK ( 42.83 sec) water-in-helium.inp 0.001071754682 OK ( 36.72 sec) water-in-helium-restart.inp 0.001071612015 OK ( 43.89 sec) water-in-helium-lastforce.inp 0.001070816683 OK ( 31.77 sec) h2o_cmd_nose.inp 0.02504992648 OK ( 2.95 sec) h2o_cmd_pile.inp 0.006724687766 OK ( 2.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Pimd/regtest-1 (76 of 308) done in 224.85 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 9.82 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 5.18 sec) RI_RPA_CH3.inp -7.415612316 OK ( 9.11 sec) RI_RPA_H2O_SYRK.inp -17.14569122 OK ( 5.83 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 2.73 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 5.95 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 5.17 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 11.12 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 3.30 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 6.94 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 6.70 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-rpa (77 of 308) done in 71.85 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kg H2_MD.inp -3.154884779 OK ( 8.77 sec) H2_MD-2.inp -3.154887399 OK ( 9.44 sec) H2_MD-3.inp -2.128219668 OK ( 5.74 sec) H2-libxc.inp -3.045353064 OK ( 1.25 sec) H2-libxc-ot.inp -3.045353064 OK ( 4.52 sec) H2-libxc-diag.inp -3.045353064 OK ( 2.29 sec) geo-phase-1.inp -2.229629661 OK ( 12.53 sec) geo-phase-2.inp - OK ( 0.11 sec) H2_KG-1.inp -3.085715087 OK ( 0.87 sec) H2_KG-2.inp -3.226997969 OK ( 3.50 sec) H2_H2O-xcLC.inp -18.14382555 OK ( 5.19 sec) H2_H2O-xcLLP.inp -18.14353497 OK ( 3.93 sec) H2_H2O-xcPW86.inp -18.14304334 OK ( 3.39 sec) H2_H2O-xcPW91.inp -18.14266822 OK ( 3.20 sec) H2_H2O-xcT92.inp -18.14372464 OK ( 2.53 sec) H2_H2O_ks.inp -18.13022962 OK ( 2.83 sec) H2_H2O_lsks.inp -18.13022586 OK ( 2.90 sec) H2-none.inp -3.359680165 OK ( 3.12 sec) H2_H2O-vdW.inp -18.14900339 OK ( 4.08 sec) H2_H2O-lri.inp 0.00011458 OK ( 11.17 sec) H2_H2O-kglri.inp -18.31574302 OK ( 9.01 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kg (78 of 308) done in 100.39 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-p-efield H2O-field-gopt.inp -16.82099421 OK ( 6.23 sec) H2O-field-gopt-lsd.inp -16.84348813 OK ( 3.61 sec) H2O-field.inp -15.9032015 OK ( 0.67 sec) H2O-field-lsd.inp -15.92914916 OK ( 0.97 sec) HF-field.inp -24.70767796 OK ( 7.84 sec) HF-field-gopt.inp -24.70292863 OK ( 20.05 sec) HF-field-debug.inp - OK ( 35.68 sec) HF-dfilter-debug.inp - OK ( 15.69 sec) HF-dfield-gopt.inp -24.70417206 OK ( 19.00 sec) HF-dfield.inp -24.7040434 OK ( 11.00 sec) HF-dfield-debug.inp - OK ( 44.49 sec) HF-loc-field.inp -24.70412191 OK ( 8.96 sec) HF-loc-field-gopt.inp -24.72100063 OK ( 27.22 sec) HF-loc-field-debug.inp - OK ( 22.11 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-p-efield (79 of 308) done in 223.52 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ec-force N2_t01.inp -19.81197882 OK ( 8.16 sec) N2_t02.inp -19.81193992 OK ( 8.74 sec) N2_t03.inp -19.81193992 OK ( 8.07 sec) N2_t04.inp -19.91950765 OK ( 4.42 sec) N2_t05.inp -19.45601327 OK ( 8.45 sec) N2_t06.inp -19.89228099 OK ( 10.37 sec) N2_t07.inp -19.44508293 OK ( 7.83 sec) N2_t08.inp -19.54242231 OK ( 5.62 sec) N2_t08b.inp -19.54242225 OK ( 8.92 sec) N2_t09.inp -19.52266036 OK ( 9.17 sec) N2_t10.inp -19.10767136 OK ( 8.79 sec) N2_t11.inp -19.87201569 OK ( 19.75 sec) N2_t12.inp -19.87215956 OK ( 15.76 sec) N2_t13.inp -19.87400375 OK ( 12.25 sec) N2_t14.inp -19.87377227 OK ( 12.29 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ec-force (80 of 308) done in 148.59 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-4 H2O-5.inp -17.14546536 OK ( 4.21 sec) H2O-6.inp -17.14603642 OK ( 2.04 sec) H2-geo-1.inp -0.5853180852 OK ( 2.11 sec) H2-geo-2.inp -1.123652437 OK ( 5.91 sec) H2-geo-3.inp -1.123645498 OK ( 4.12 sec) H2-geo-4.inp -1.091085736 OK ( 10.84 sec) H2-geo-5.inp -1.151548651 OK ( 11.88 sec) Cu.inp -64.51883503 OK ( 8.34 sec) H2O-debug-1.inp -8.120845918 OK ( 6.29 sec) H2O-debug-2.inp -16.00183627 OK ( 7.33 sec) H2O-debug-3.inp -15.74262975 OK ( 3.19 sec) H2O-debug-4.inp -15.74262975 OK ( 3.01 sec) H2O-debug-5.inp -0.5351298661 OK ( 9.49 sec) H2O-debug-6.inp -0.5351259941 OK ( 12.05 sec) H2O-debug-7.inp -34.0112205 OK ( 12.03 sec) C2H4-meta.inp -14.34735861 OK ( 5.31 sec) test-pdb.inp -115.7799696 OK ( 4.93 sec) H2O+SC.inp - OK ( 3.24 sec) spin_restraint.inp -4.638688025 OK ( 5.84 sec) H2O-meta_g.inp -17.16168354 OK ( 4.64 sec) H2O-meta_hydro.inp -77.65379786 OK ( 10.78 sec) H2O-7.inp -17.14737299 OK ( 1.88 sec) H2O_wavelet_free.inp -16.59417145 OK ( 0.92 sec) H2O_wavelet_free2.inp -16.58217277 OK ( 0.92 sec) H2O_wavelet_XZ.inp -16.58705135 OK ( 0.84 sec) NO2-EFG-1.inp 0.289520635 OK ( 2.13 sec) H2O-8.inp -16.99998002 OK ( 0.54 sec) H2O-9.inp -17.16151289 OK ( 2.32 sec) H.inp -0.4034550831 OK ( 0.65 sec) basis_none_1.inp -17.10569679 OK ( 11.17 sec) basis_none_2.inp -17.11076727 OK ( 7.88 sec) cell-1.inp -21.04955836 OK ( 1.07 sec) cell-2.inp -21.04965587 OK ( 0.94 sec) He3_multi_ddapc.inp -7.334966945 OK ( 2.49 sec) N.inp -9.66927782 OK ( 0.61 sec) N_notfixedMM.inp -9.660800479 OK ( 0.65 sec) h2o-otdiag.inp -17.09951347 OK ( 12.19 sec) h2o-diag.inp -16.10105776 OK ( 0.50 sec) h2o-diag-sub.inp -17.10796281 OK ( 0.90 sec) h2o-otdiag-lsd.inp -12.43939517 OK ( 10.41 sec) H2O-extpot.inp -17.14000272 OK ( 4.67 sec) H-extpot.inp 0.3675831492 OK ( 1.33 sec) H2O-analytic_vee.inp -17.16508983 OK ( 5.32 sec) H2O-read_cube.inp -17.16506959 OK ( 2.43 sec) 2H2O_meta_welltemp.inp -34.16302155 OK ( 5.19 sec) ND3_meta_welltemp.inp -11.80921592 OK ( 1.61 sec) H2O-gapw.inp -17.13880432 OK ( 2.17 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-4 (81 of 308) done in 219.29 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/DFTB/regtest-scc-2 base1.inp -4.08611633 OK ( 3.45 sec) base2.inp -4.086116302 OK ( 7.29 sec) base3.inp -4.085197156 OK ( 11.89 sec) str1.inp -4.086129009 OK ( 4.77 sec) str2.inp -32.67544574 OK ( 26.37 sec) str3.inp -4.085215506 OK ( 27.50 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/DFTB/regtest-scc-2 (82 of 308) done in 81.27 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/DFTB/regtest-scc ch2o-1.inp -5.762509627 OK ( 2.14 sec) ch2o-2.inp -5.750873689 OK ( 0.44 sec) ch2o-3.inp -5.754630608 OK ( 1.20 sec) H+.inp 0.2349995295 OK ( 0.42 sec) ch2o-4.inp -5.750873698 OK ( 2.35 sec) ch2o-5.inp -5.754630634 OK ( 5.35 sec) ch2o.inp -5.750873918 OK ( 0.20 sec) ch2o-r.inp -5.750873918 OK ( 0.14 sec) ch2o-p.inp -5.750873918 OK ( 0.95 sec) co.inp -5.049808951 OK ( 1.10 sec) h2o-1.inp -130.5570116 OK ( 3.99 sec) h2o-2.inp -130.5467146 OK ( 2.23 sec) h2o-3.inp -130.5313545 OK ( 4.08 sec) h2o-4.inp -130.557012 OK ( 2.48 sec) h2o.inp -130.4137813 OK ( 1.20 sec) h2o_hb_corr.inp -12.22019538 OK ( 6.45 sec) ch2o-ot1.inp -5.758177607 OK ( 0.51 sec) ch2o-ot2.inp -5.603009758 OK ( 0.37 sec) ch2o-ot3.inp -5.742387139 OK ( 0.46 sec) ch2o-ot4.inp -5.714822833 OK ( 0.43 sec) ch2o-ot6.inp -5.725190226 OK ( 0.51 sec) h2o-5.inp -130.5570116 OK ( 2.65 sec) test-lsd.inp -5.758787025 OK ( 2.58 sec) fa_atprop.inp -5.754630732 OK ( 0.50 sec) fa2_atprop.inp -5.750873918 OK ( 0.14 sec) h2o_atprop.inp -130.5560941 OK ( 6.52 sec) h2o_md.inp -130.4351152 OK ( 4.55 sec) h2o_emd.inp -4.065227542 OK ( 8.74 sec) h2o_rtp.inp -4.065528557 OK ( 2.84 sec) c2h2_emd_mix.inp -3.915844413 OK ( 12.01 sec) h2o_hb_corr_1.inp -12.22019538 OK ( 4.73 sec) h2o_hb_corr_2.inp -12.22963139 OK ( 5.22 sec) h2o_disp1.inp -130.4137813 OK ( 1.51 sec) h2o_disp2.inp -130.7583561 OK ( 1.36 sec) h2o_disp3.inp -130.7654298 OK ( 5.19 sec) h2o-6.inp -131.2533725 OK ( 5.80 sec) h2o-7.inp -131.2653676 OK ( 7.33 sec) h2o-atprop1.inp -130.7776363 OK ( 6.07 sec) h2o-atprop2.inp -131.6809955 OK ( 5.80 sec) h2o-atprop3.inp -131.3346589 OK ( 4.92 sec) c_kp1.inp -13.76936383 OK ( 7.61 sec) c_kp2.inp -13.76786044 OK ( 7.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/DFTB/regtest-scc (83 of 308) done in 140.22 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rel h2o-1.inp -75.93975428 OK ( 7.35 sec) h2o-2.inp -75.93978939 OK ( 2.63 sec) h2o-3.inp -75.94409355 OK ( 11.78 sec) h2o-4.inp -75.95928404 OK ( 10.73 sec) h2o-5.inp -75.51398967 OK ( 14.12 sec) Hg_rel.inp -19596.66536 OK ( 25.68 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rel (84 of 308) done in 72.28 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ec H2_H2O-xcLLP_ec.inp -18.13238101 OK ( 7.74 sec) H2_H2O_ec.inp -18.46410863 OK ( 10.28 sec) H2_H2O_ecprim.inp -18.40710254 OK ( 18.57 sec) 2H2O_ecmao.inp -34.08389017 OK ( 30.17 sec) 2H2O_ecmao2.inp -34.44371149 OK ( 36.37 sec) HF_ec_dipole.inp -24.89170604 OK ( 13.55 sec) HF_ec_voronoi.inp -24.89170604 OK ( 14.01 sec) HF2_ec_voronoi.inp -49.78971617 OK ( 19.00 sec) HF_ec_field.inp -24.8908706 OK ( 10.90 sec) H2O_ec_trs4.inp -17.29685308 OK ( 6.58 sec) N2_ec_tc2.inp -19.81476214 OK ( 4.19 sec) H2O_ec_sign.inp -17.29685155 OK ( 6.66 sec) H2O_ec_otdiag_gs.inp -17.21553387 OK ( 4.12 sec) H2O_ec_otdiag_atomic.inp -17.26295379 OK ( 9.13 sec) N2_ec.inp -19.90884525 OK ( 6.85 sec) H2O_ec.inp -17.26295379 OK ( 10.52 sec) H2_H2O_KSKGeH_AO_grad.inp 0.0199131 OK ( 9.09 sec) H2_H2O_KSKGeH_MO_grad.inp 0.02066929 OK ( 9.00 sec) H2_H2O_LSKGaH_AO_grad.inp 0.24253827 OK ( 5.74 sec) H2_H2O_LSKGaH_MO_grad.inp 0.24256217 OK ( 7.16 sec) H2_H2O_KSKGeH_AO_an.inp 195.0429851 OK ( 10.35 sec) H2_H2O_KSKGeH_MO_an.inp -0.9061007724 OK ( 17.19 sec) H2_H2O_LSKGaH_AO_an.inp 149.0079965 OK ( 8.98 sec) H2_H2O_LSKGaH_MO_an.inp 149.1078341 OK ( 10.27 sec) H2O_KSH_MO_an.inp 45.01181373 OK ( 6.57 sec) H2O_KSH_AO_numdiag.inp -2.41849782 OK ( 8.94 sec) N2_ec-hfx.inp -19.81584357 OK ( 10.54 sec) N2_ec-hfx-admm.inp -19.8434175 OK ( 25.26 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ec (85 of 308) done in 337.75 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-2-3 hcn_ts.inp -0.5846764183 OK ( 17.69 sec) hcn_ts_r.inp 0.0841824084 OK ( 15.23 sec) hcn_ts_kdimer.inp -0.000664845 OK ( 8.48 sec) hcn_ts_fix_e.inp -0.0641024058 OK ( 18.44 sec) hcn_ts_fix_x.inp 1.22 OK ( 14.27 sec) hcn_ts_fix_y.inp -0.0003 OK ( 13.85 sec) hcn_ts_fix_z.inp - OK ( 14.81 sec) hcn_md.inp -16.50121472 OK ( 12.55 sec) hcn_meta_coord.inp -16.65113632 OK ( 13.79 sec) hcn_meta_chaincoord.inp -16.64019903 OK ( 13.95 sec) hcn_meta_chaincoord_kind.inp -16.64019903 OK ( 11.17 sec) H2O_meta_pop.inp -17.1551975 OK ( 17.08 sec) H2O_meta_langevin.inp -17.16840572 OK ( 14.42 sec) Au13ico_mtd.inp -433.3235579 OK ( 43.31 sec) Au12_rmsd_AB_mtd.inp -397.7948188 OK ( 16.63 sec) Au12_rmsd_A_mtd.inp -397.7760692 OK ( 14.05 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-2-3 (86 of 308) done in 259.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ls-rtp H2O-ls-emd.inp -17.08906866 OK ( 11.07 sec) H2O-ls-emd-ewindow.inp 0.05293807928 OK ( 5.30 sec) H2O-ls-emd-ngs.inp -17.0255072 OK ( 1.62 sec) H2O-ls-rtp-bch.inp -17.08907707 OK ( 2.63 sec) H2O-ls-rtp.inp -17.08907733 OK ( 4.62 sec) H2O-ls-rtp-scf-restart.inp -17.08907733 OK ( 1.43 sec) H2O-ls-emd-scf-restart.inp -17.08906866 OK ( 2.09 sec) H2O-ls-emd-mcweeny.inp -17.08906866 OK ( 18.49 sec) H2O-ls-emd-mcweeny-rt-restart.inp -17.08905987 OK ( 3.78 sec) emd-KG.inp -18.11820169 OK ( 12.42 sec) H2plus-ls-rtp.inp -0.5280970645 OK ( 13.11 sec) H2plus-ls-rtp2.inp -0.536241617 OK ( 6.28 sec) H2O-ls-emd-mixing.inp -17.08894043 OK ( 11.64 sec) Ar_mixed_aa_planar-rtp-osc-field.inp -21.07372557 OK ( 20.19 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ls-rtp (87 of 308) done in 114.67 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx H2O-hfx-1.inp -75.88215405 OK ( 2.60 sec) H2O-hfx-2.inp -75.88215405 OK ( 2.13 sec) H2O-hfx-3.inp -75.90339016 OK ( 2.22 sec) CH-hfx-md.inp -38.26470346 OK ( 7.82 sec) CH-hfx-md-2.inp -38.26470346 OK ( 6.19 sec) H2O_pw.inp -3.720418863 OK ( 3.24 sec) H2O_pw_a.inp -3.727011471 OK ( 2.54 sec) H2O_pw_b.inp -1.904670647 OK ( 2.02 sec) 4H2O-disk.inp -301.756107 OK ( 10.68 sec) 4H2O-mix-disk-ram.inp -301.756107 OK ( 3.48 sec) 4H2O-mix-disk-ram-on-the-fly.inp -301.756107 OK ( 6.92 sec) H2O-hfx-emd.inp -16.87592804 OK ( 25.82 sec) H2O-hfx-emd-restart.inp -16.87592804 OK ( 11.79 sec) H2O-hfx-emd-ngs.inp -15.41490258 OK ( 12.27 sec) H2O-hfx-atprop.inp -16.95511513 OK ( 2.62 sec) H2O-hfx-ls-emd.inp -16.83980279 OK ( 19.83 sec) H2O-hfx-ls-rtp.inp -16.83980778 OK ( 7.37 sec) H2O-hfx-ls-rtp-bch.inp -16.83980778 OK ( 7.43 sec) H2O-hfx-ls-emd-bch.inp -16.8398024 OK ( 11.07 sec) H2O-hfx-ls-emd-ngs.inp -16.74965229 OK ( 11.79 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx (88 of 308) done in 159.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/ATOM/regtest-pseudo C-HF-q4.inp 7.454122786 OK ( 6.10 sec) C-HF-q4-semi.inp 7.453233037 OK ( 7.81 sec) C-rsPBE-q4-semi.inp 7.373875913 OK ( 6.80 sec) C-rsPBE-q4-num.inp 7.373875883 OK ( 2.51 sec) C-rsPBE-q4-num-herm.inp 7.373875891 OK ( 2.07 sec) H-B3LYP-q1.inp 2.542863251 OK ( 8.07 sec) O-B97-q6.inp 30.4819188 OK ( 8.95 sec) O-PBE0-q6.inp 2038.860421 OK ( 5.11 sec) O_KG.inp 0.0938571653 OK ( 0.10 sec) C_nlcc_1.inp -6.84135038 OK ( 0.10 sec) C_nlcc_2.inp -6.886838337 OK ( 0.30 sec) C_nlcc_3.inp 21.52305585 OK ( 5.76 sec) C_nlcc_4.inp 1463.235476 OK ( 16.35 sec) upf1.inp -5.352864658 OK ( 0.37 sec) upf2.inp -5.36388612 OK ( 0.34 sec) ecp1.inp -5.362932802 OK ( 0.08 sec) ecp2.inp -5.362932802 OK ( 0.08 sec) ecp3.inp -14.88276637 OK ( 0.09 sec) C_basis1.inp -37.74772165 OK ( 0.22 sec) C_basis2.inp -37.72883537 OK ( 0.08 sec) C_basis3.inp -13.92378274 OK ( 0.23 sec) C_grb.inp -5.360945665 OK ( 0.39 sec) C_grb2.inp -5.360945665 OK ( 0.37 sec) Li_NLCC.inp 0.5527955347 OK ( 1.50 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/ATOM/regtest-pseudo (89 of 308) done in 73.78 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-7-1 uo2_shell_nve.inp -118.5207986 OK ( 1.35 sec) uo2_shell_nve_r.inp -118.5271868 OK ( 1.19 sec) uo2_shell_nvt.inp -118.4916179 OK ( 1.23 sec) uo2_shell_nvt_res.inp -118.4522337 OK ( 1.89 sec) uo2_shell_nvt_res_2.inp -118.4563662 OK ( 2.04 sec) uo2_shell_npti_b.inp -118.4746018 OK ( 1.31 sec) uo2_shell_npti.inp -118.4799803 OK ( 1.41 sec) uo2_shell_npt300.inp -118.4805435 OK ( 1.34 sec) uo2_shell_npt_msd.inp -118.5007665 OK ( 0.13 sec) uo2_nvt-1.inp -14.81870643 OK ( 0.36 sec) uo2_nvt.inp -14.81239534 OK ( 0.35 sec) uo2_nvt_0.inp -0.400382176 OK ( 0.60 sec) uo2_nvt_1.inp -7.090952132 OK ( 0.27 sec) uo2_nvt_2.inp -7.086975166 OK ( 0.61 sec) uo2_nvt_3.inp -7.079331274 OK ( 0.60 sec) uo2_nvt_4.inp -7.083256549 OK ( 0.61 sec) uo2_shell_nvt_shnose.inp -118.4908395 OK ( 1.33 sec) uo2_shell_nvt_shnose_r.inp -118.4569796 OK ( 1.34 sec) uo2_shell_nvt_shnose_b.inp -118.4801594 OK ( 1.49 sec) uo2_shell_nvt_shnose_c.inp -118.4826098 OK ( 1.36 sec) uo2_shell_nvt_shnosemass.inp -118.4801594 OK ( 1.54 sec) uo2_shell_nvt_shnosemass_r.inp -118.4393371 OK ( 1.68 sec) uo2_shell_nve_shnose.inp -118.4865997 OK ( 1.94 sec) uo2_shell_nvt_tkind.inp -118.4916179 OK ( 1.24 sec) uo2_shell_nvt_tkind_1.inp -118.4916179 OK ( 1.32 sec) uo2_shell_nvt_shCSVR.inp -118.475372 OK ( 1.34 sec) uo2_shell_nvt_shCSVR_NOSE.inp -118.4908395 OK ( 1.37 sec) uo2_shell_nvt_shCSVR_R.inp -118.4341293 OK ( 1.23 sec) uo2_shell_npe_1.inp -118.5204831 OK ( 1.36 sec) uo2_shell_npe_2.inp -118.4831922 OK ( 1.31 sec) uo2_shell_npe_2res.inp -118.4476114 OK ( 1.51 sec) uo2_shell_npe_3.inp -118.5126748 OK ( 1.40 sec) uo2_shell_npe_4.inp -118.5129457 OK ( 1.39 sec) uo2_shell_npe_5.inp -118.4817555 OK ( 1.31 sec) uo2_shell_npe_6.inp -118.4832738 OK ( 1.49 sec) uo2_shell_nve_vdt.inp -118.5287147 OK ( 2.55 sec) uo2_shell_nve_vdt_r.inp -118.5253194 OK ( 2.69 sec) uo2_shell_npt_vdt.inp -118.2649701 OK ( 3.48 sec) uo2_shell_npt_vdt_2.inp -117.9980803 OK ( 3.05 sec) uo2_shell_nve_dsc.inp -117.6743976 OK ( 2.11 sec) uo2_shell_npt_dsc.inp -118.0682365 OK ( 5.20 sec) uo2_shell_nve_zbl.inp -118.4823043 OK ( 2.03 sec) uo2_shell_nve_cascade.inp -118.4976939 OK ( 1.96 sec) UO2-4x4x4-core-forces.inp - OK ( 1.69 sec) UO2-4x4x4-core-shell-debug.inp 2.398572e-06 OK ( 1.14 sec) UO2-4x4x4-shell-forces.inp - OK ( 1.87 sec) UO2-4x4x4-autofit.inp -948.2409502 OK ( 2.00 sec) UO2-2x2x2-conn_user.inp 1 OK ( 0.21 sec) UO2-2x2x2-conn_user_nvt.inp -77.45103639 OK ( 0.46 sec) UO2-2x2x2-coord-0.inp -77.46109647 OK ( 0.23 sec) UO2-2x2x2-coord-1.inp -77.46109647 OK ( 0.20 sec) UO2-2x2x2-coord-2.inp -77.46109647 OK ( 0.22 sec) UO2-2x2x2-coord-3.inp -77.46109647 OK ( 0.33 sec) UO2-2x2x2-coord-scaled-1.inp -77.46109648 OK ( 0.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-7-1 (90 of 308) done in 73.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/SE/regtest-force-mixing Lysozyme_small_NVT.inp -663.3972841 OK ( 92.56 sec) tyrosine_NVT.inp -481.7160599 OK ( 21.25 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/SE/regtest-force-mixing (91 of 308) done in 113.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-qps CH4-ADMMS-stress-tensor-analytical.inp -7.517980836 OK ( 19.86 sec) CH4-ADMMS-stress-tensor-numerical.inp -7.517980832 OK ( 26.45 sec) H2O-ADMMP-OPTX.inp -16.85527517 OK ( 3.03 sec) H2O-ADMMS.inp -16.85334184 OK ( 4.31 sec) H2O-ADMMQ_debug_forces.inp -16.86300164 OK ( 27.88 sec) O2-triplett-ADMMP-debug_forces.inp -28.66538183 OK ( 100.43 sec) O2-triplett-ADMMS.inp -31.21968911 OK ( 10.25 sec) H2O-ADMMS-OPTX.inp -16.85655784 OK ( 4.49 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-qps (92 of 308) done in 196.70 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pao-2 H2O_ref.inp -17.20270081 OK ( 4.84 sec) H2O_pao_exp.inp -17.20270083 OK ( 26.96 sec) H2O_pao_fock.inp -17.20270081 OK ( 50.44 sec) H2O_pao_rotinv.inp -17.20269213 OK ( 253.85 sec) H2O_pao_eq_prim.inp -17.20270083 OK ( 1.61 sec) H2O_pao_gth.inp -17.20268475 OK ( 83.57 sec) H2O_pao_exp_cluster.inp -17.20270083 OK ( 1.13 sec) H2O_pao_exp_cluster_sp.inp -17.20270282 OK ( 0.91 sec) H2O_pao_exp_sp.inp -17.20270009 OK ( 0.83 sec) H2O_pao_exp_cluster_MD.inp -17.20257874 OK ( 53.58 sec) H2O_pao_exp_hybrid.inp -17.20270083 OK ( 31.25 sec) H2O_pao_fock_hybrid.inp -17.20270081 OK ( 42.23 sec) H2O_pao_rotinv_hybrid.inp -17.20269407 OK ( 56.52 sec) H2O_pao_gth_hybrid.inp -17.2026816 OK ( 11.26 sec) H2O_ref2.inp -17.20282238 OK ( 3.02 sec) H2O_pao_rotinv_restart.inp -17.20281135 OK ( 3.09 sec) H2O_pao_check_grad.inp - OK ( 60.30 sec) H2O_pao_mixing.inp -17.20469795 OK ( 26.41 sec) H2O_pao_minimal.inp -17.14003123 OK ( 3.99 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pao-2 (93 of 308) done in 715.79 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-8 bug_ai_moments.inp 0.28391764 OK ( 3.80 sec) si8_broy_stm.inp -30.92831595 OK ( 2.83 sec) si8_broy_wc.inp 1902.3462 OK ( 3.79 sec) si8_broy_wc_crazy.inp 149.4750129 OK ( 5.14 sec) si8_broy_wc_crazy_ene.inp 154.1072049 OK ( 5.70 sec) si8_broy_dav_t300.inp -30.97124289 OK ( 7.45 sec) si8_broy_dav_t300_r.inp -31.06536105 OK ( 6.82 sec) si8_broy_dav_t5000_r.inp -31.15851464 OK ( 5.90 sec) si8_broy_dav_t300_lsd.inp -30.97300207 OK ( 6.03 sec) si8_broy_std_md.inp -31.06548771 OK ( 6.75 sec) si8_broy_dav_md.inp -31.07283551 OK ( 7.59 sec) si8_broy_davsparse_md.inp -31.06607603 OK ( 7.22 sec) si8_broy_ch.inp -30.95911274 OK ( 6.12 sec) mao_1.inp -34.30168602 OK ( 12.28 sec) mao_2.inp -34.30168602 OK ( 11.68 sec) mao_3.inp -34.30168602 OK ( 15.63 sec) mao_4.inp -16.76483187 OK ( 11.82 sec) mao_5.inp -17.15424637 OK ( 2.41 sec) local_energy.inp -34.30165996 OK ( 4.98 sec) local_stress.inp -31.06560243 OK ( 8.86 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-8 (94 of 308) done in 142.78 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-1-3 Ar_mixed_aa_planar.inp -21.07446802 OK ( 8.78 sec) Ar_mixed_planar.inp -21.07446762 OK ( 4.40 sec) Ar_mixed_aa_planar-ns_cell.inp -31.31642934 OK ( 1.29 sec) Ar_spatial_dep_dielec.inp -33.08869361 OK ( 4.92 sec) Ar_mixed_aa_planar-osc-field.inp -21.07446806 OK ( 10.76 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-1-3 (95 of 308) done in 30.15 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-2-2 H2O_mixed_periodic_aa_planar.inp -17.23324627 OK ( 19.80 sec) H2O_mixed_periodic_planar.inp -17.23057684 OK ( 13.79 sec) H2O_spatial_rho_dep_dielec.inp -17.2244645 OK ( 6.91 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-2-2 (96 of 308) done in 40.50 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot C2H4-init.inp -12.67942274 OK ( 5.05 sec) C2H4.inp -13.40449179 OK ( 6.33 sec) He2_ddapc_constraint.inp -5.124097176 OK ( 7.72 sec) He2_ddapc_constraint-2.inp -45.93904932 OK ( 8.03 sec) He2_ddapc_constraint-3.inp -6.837364082 OK ( 14.31 sec) He2_none.inp -5.143076556 OK ( 5.99 sec) He2_none_full_all.inp -5.146334194 OK ( 14.57 sec) He2_none_full_single.inp -5.146352965 OK ( 5.39 sec) He2_none_full_inverse.inp -5.146353215 OK ( 4.92 sec) He2_lumos.inp - OK ( 22.55 sec) H2O-geo-ot-evals.inp -16.7977986 OK ( 4.58 sec) H2O-geo-ot-mols.inp -33.56384349 OK ( 8.86 sec) H2O-geo-ot-pdos.inp -17.11010057 OK ( 5.48 sec) H2O-geo-pdos.inp -17.11090886 OK ( 4.09 sec) H2O-geo-pdos_comp.inp -17.11090886 OK ( 18.32 sec) H2O-geo-ot-pdos-lumo-comp.inp -17.11010057 OK ( 16.98 sec) H2O-geo-pdos_comp_list.inp -17.11090886 OK ( 8.49 sec) H2O-geo-ot-lumo-all.inp -17.08951227 OK ( 14.76 sec) sic_ddapc_rt.inp -13.49756236 OK ( 2.72 sec) He2_ddapc_constraint-4.inp -5.113069845 OK ( 5.46 sec) H2-BECKE-MD.inp -1.223433532 OK ( 19.25 sec) H2-diffBECKE-ET_coupling.inp -1.242579463 OK ( 10.25 sec) sic_energy.inp -16.68885651 OK ( 5.01 sec) C2H4-elf.inp -13.40989428 OK ( 1.45 sec) He_a_xyz.inp -2.798929716 OK ( 0.51 sec) He_a_xz.inp -2.798924187 OK ( 0.40 sec) He_a_yz.inp -2.798924187 OK ( 0.47 sec) He_a_xy.inp -2.798924187 OK ( 0.48 sec) He_a_x.inp -2.798929886 OK ( 0.38 sec) He_a_y.inp -2.798929886 OK ( 0.48 sec) He_a_z.inp -2.798929886 OK ( 0.41 sec) H2O-geo-dos-1.inp -17.11090886 OK ( 4.44 sec) H2O-geo-dos-2.inp -17.11090886 OK ( 3.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot (97 of 308) done in 231.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-plus_u H2O-rks-diag.inp 0.008103881426 OK ( 4.50 sec) H2O-rks-otcg.inp 0.008104246209 OK ( 5.09 sec) H2O-uks-diag.inp 0.007082609769 OK ( 2.17 sec) H2O-uks-otcg.inp 0.007082567454 OK ( 7.53 sec) H2O-rks-diag-mulliken.inp 0.0401646103 OK ( 5.76 sec) H2O-rks-otcg-mulliken.inp 0.04016161493 OK ( 27.85 sec) H2O-uks-diag-mulliken.inp 0.04340509184 OK ( 4.61 sec) H2O-uks-otcg-mulliken.inp 0.04340807378 OK ( 35.13 sec) H2O-rks-diag-lowdin.inp 0.07674874415 OK ( 3.82 sec) H2O-rks-otcg-lowdin.inp 0.07674870925 OK ( 0.57 sec) H2O-uks-diag-lowdin.inp 0.08364867485 OK ( 2.12 sec) H2O-uks-otcg-lowdin.inp 0.08365011953 OK ( 3.25 sec) H2O-rks-u_ramping.inp 0.04016157905 OK ( 13.11 sec) H2O-uks-u_ramping.inp 0.0401667256 OK ( 16.22 sec) H2O-rks-u_ramping_reset.inp 0.04016030368 OK ( 14.07 sec) H2O-uks-u_ramping_reset.inp 0.04016518518 OK ( 24.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-plus_u (98 of 308) done in 170.17 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-3 H+.inp 0.01842623371 OK ( 0.63 sec) H+.TI.inp 0.01842623371 OK ( 0.44 sec) He2H-.inp -0.6421958451 OK ( 0.35 sec) H+-bloechl.inp 0.01842328533 OK ( 0.35 sec) He2H-bloechl-md.inp -0.5385580772 OK ( 0.66 sec) He2H-bloechl.inp -0.3399844872 OK ( 0.38 sec) H2O-bloechl.inp -17.15579834 OK ( 2.92 sec) H2O-bloechl-Spl.inp -17.15578543 OK ( 1.78 sec) H2O-bloechl-restraint.inp -17.14839328 OK ( 1.85 sec) CN.inp 0.751382 OK ( 2.24 sec) rsgrid-dist-1.inp -1.71460241 OK ( 2.76 sec) 2H2O_bsse.inp -0.000221 OK ( 4.09 sec) 2H2O_bsse_r.inp -0.000221 OK ( 1.47 sec) 3H2O_bsse.inp -1.271011 OK ( 8.17 sec) 3H2O_bsse_multi_LIST.inp -1.271011 OK ( 3.82 sec) OH-H2O-bsse.inp -0.112213 OK ( 23.87 sec) H2O-langevin-1.inp -17.14549194 OK ( 1.07 sec) H2O-langevin-2.inp -17.14566019 OK ( 1.01 sec) H2O-ref-1.inp -17.14023455 OK ( 1.42 sec) H2O-ref-2.inp -17.14023456 OK ( 0.81 sec) H2O-ata.inp -17.14619629 OK ( 1.16 sec) CN-lowdin.inp 1 OK ( 1.08 sec) H-ROKS.inp -0.4743734409 OK ( 1.31 sec) N-ROKS.inp -9.728618982 OK ( 1.61 sec) O2-ROKS.inp -31.8628925 OK ( 4.00 sec) H+solv1.inp -0.1046040392 OK ( 1.04 sec) H2O-solv.inp -14.76967242 OK ( 1.68 sec) H2O-solv2.inp -14.76967242 OK ( 1.95 sec) H2O-xc_none.inp -13.34544294 OK ( 2.64 sec) dynamics.inp -15.53408184 OK ( 0.83 sec) CH3OH.inp - OK ( 3.24 sec) rsgrid-dist-2.inp -17.15330029 OK ( 1.74 sec) rsgrid-dist-3.inp -16.47649111 OK ( 8.08 sec) dynamics-2.inp -17.19699428 OK ( 1.43 sec) ghost_overlap.inp -17.10554013 OK ( 1.37 sec) ghost_overlap_vdw.inp -17.1056153 OK ( 0.88 sec) NO2-mulliken.inp 1 OK ( 2.77 sec) NO2-lowdin.inp 1 OK ( 2.69 sec) O2-UKS-GPW-relax_multip.inp -31.8650921 OK ( 1.39 sec) H2O-UKS-GPW-relax_multip.inp -17.15478069 OK ( 4.01 sec) O2-UKS-OTdiag-relax_multip.inp -31.8650921 OK ( 67.03 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-3 (99 of 308) done in 171.97 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-grad H2O_grad_mme.inp -16.76697307 OK ( 18.41 sec) H2O_grad_gpw.inp -16.99004952 OK ( 30.18 sec) HF_dipole.inp -24.66045466 OK ( 16.46 sec) H2_H2_no_freeHFX.inp -2.307710999 OK ( 10.14 sec) O2_dyn.inp -31.51914825 OK ( 17.91 sec) O2_dyn_mme.inp 0.50585576 OK ( 26.39 sec) CH_dyn_screen.inp -5.700357993 OK ( 17.91 sec) MOM_MP2_geoopt.inp -13.96987382 OK ( 28.67 sec) H2O_MD_mme.inp -17.0568076 OK ( 26.07 sec) H2_MP2_debug.inp -1.146241032 OK ( 19.62 sec) H2O_grad_ri-hfx.inp -16.76437041 OK ( 15.12 sec) O2_dyn_ri-hfx.inp -31.51851136 OK ( 21.87 sec) H2O_grad_blksize.inp -16.99004952 OK ( 25.53 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-grad (100 of 308) done in 274.27 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-2-1 H2O_periodic.inp -17.23756106 OK ( 18.10 sec) H2plus2_implicit_md.inp -0.4805707795 OK ( 9.71 sec) Hplus_dbl_cstr_md.inp -0.2405568842 OK ( 6.69 sec) H2O_dbl_cstr_otcg.inp -17.21985838 OK ( 9.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-2-1 (101 of 308) done in 43.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rtp-3 wfn_mix_0.inp -17.19408423 OK ( 18.20 sec) wfn_mix_1.inp -16.04727679 OK ( 6.00 sec) wfn_mix_2.inp -17.19408423 OK ( 26.67 sec) wfn_mix_loc-0.inp -17.18852592 OK ( 23.50 sec) wfn_mix_loc-1.inp -16.86459884 OK ( 7.48 sec) wfn_mix_loc_mark-0.inp -17.18852592 OK ( 27.34 sec) wfn_mix_loc_mark-1.inp -16.75084005 OK ( 2.92 sec) H2O_excit_emd.inp -16.6780673 OK ( 28.32 sec) H2O-delta-01.inp -16.81088193 OK ( 11.22 sec) H2O-delta-02.inp -17.17819891 OK ( 4.81 sec) H2O-delta-03.inp -16.81088186 OK ( 8.65 sec) H2O-delta-04.inp -17.17819855 OK ( 4.64 sec) H2O_added_mos_emd.inp -17.16616426 OK ( 7.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rtp-3 (102 of 308) done in 177.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-1 Ar-qmmm.inp -5.238772053 OK ( 1.14 sec) H2O-qmmm-gauss-1.inp -16.70851092 OK ( 10.86 sec) H2O-qmmm-gauss-2.inp -16.8618885 OK ( 1.63 sec) H2O-qmmm-gauss-3.inp -16.83342021 OK ( 1.61 sec) H2O-qmmm-gauss-4.inp -16.82015049 OK ( 4.69 sec) H2O-qmmm-gauss-5.inp -16.8618885 OK ( 1.35 sec) H2O-qmmm-gauss-6.inp -16.78375982 OK ( 1.49 sec) H2O-qmmm-gauss-7.inp -16.8989648 OK ( 1.52 sec) H2O-qmmm-gauss-8.inp -16.87501328 OK ( 1.58 sec) H2O-qmmm-gauss-9.inp -16.69361999 OK ( 1.10 sec) H2O-qmmm-gauss-10.inp -16.76034008 OK ( 1.25 sec) H2O-qmmm-gauss-11.inp -16.59777214 OK ( 1.52 sec) H2O-qmmm-gauss-12.inp -16.85836829 OK ( 1.70 sec) H2O-qmmm-gauss-13.inp -16.67363982 OK ( 0.99 sec) H2O-qmmm-none-1.inp -16.89848143 OK ( 1.84 sec) H2O-qmmm-gauss-14.inp -17.18084344 OK ( 6.18 sec) H2O-qmmm-gauss-15.inp -17.15910596 OK ( 1.32 sec) H2O-qmmm-gauss-16.inp -17.18081304 OK ( 3.42 sec) H2O-qmmm-gauss-17.inp -17.18082639 OK ( 2.96 sec) H2O-qmmm-gauss-18.inp -17.43281064 OK ( 5.99 sec) H2O-qmmm-gauss-19.inp -17.43281064 OK ( 7.15 sec) H2O-qmmm-none-force-mixing-1.inp -33.47241414 OK ( 34.14 sec) H2O-qmmm-gauss-force-mixing-1.inp -50.1955262 OK ( 24.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-1 (103 of 308) done in 119.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-as-1 h2_gapw_2-2.inp -1.127034819 OK ( 3.28 sec) h2_gapw_2-2.inp 4.08762365 OK ( 2.20 sec) h2_gapw_2-3.inp -1.127034819 OK ( 2.29 sec) h2_gapw_2-3.inp 6.34129968 OK ( 2.41 sec) h2_gapw_2-4.inp -1.127034819 OK ( 2.78 sec) h2_gapw_2-4.inp 10.57997133 OK ( 2.85 sec) h2_gapw_pp_2-2.inp -1.126093432 OK ( 2.45 sec) h2_gapw_pp_2-2.inp 4.084392 OK ( 2.84 sec) h2_gapw_pp_2-3.inp -1.126093432 OK ( 2.25 sec) h2_gapw_pp_2-3.inp 6.33490411 OK ( 2.69 sec) h2_gapw_pp_2-4.inp -1.126093432 OK ( 3.05 sec) h2_gapw_pp_2-4.inp 10.58497448 OK ( 3.01 sec) h2_gpw_pp_2-2.inp -1.12622646 OK ( 2.28 sec) h2_gpw_pp_2-2.inp 4.08480362 OK ( 2.14 sec) h2_gpw_pp_2-3.inp -1.12622646 OK ( 2.36 sec) h2_gpw_pp_2-3.inp 6.33542725 OK ( 2.08 sec) h2_gpw_pp_2-4.inp -1.12622646 OK ( 2.67 sec) h2_gpw_pp_2-4.inp 10.58532335 OK ( 2.61 sec) h2o_gapw_2-2.inp -76.01197041 OK ( 5.06 sec) h2o_gapw_2-2.inp 77.48403361 OK ( 3.13 sec) ch2_gapw_2-3.inp -38.91914381 OK ( 5.16 sec) ch2_gapw_2-3.inp 50.38752107 OK ( 5.36 sec) ch2_gapw_pp_2-3.inp -6.516462275 OK ( 5.53 sec) ch2_gapw_pp_2-3.inp 17.95445655 OK ( 5.34 sec) ch2_gpw_pp_2-3.inp -6.516829326 OK ( 4.68 sec) ch2_gpw_pp_2-3.inp 17.95513412 OK ( 4.25 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-as-1 (104 of 308) done in 84.75 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-rpa RI_RPA_H2O.inp -17.14569122 OK ( 11.75 sec) RI_RPA_H2O_overlap_metric.inp -17.14553885 OK ( 4.84 sec) RI_RPA_CH3.inp -7.415612316 OK ( 9.18 sec) RI_RPA_H2O_SYRK.inp -17.14569114 OK ( 4.24 sec) RI_RPA_minimax_H_atom.inp -0.5101229015 OK ( 2.73 sec) RI_RPA_H2O_minimax.inp -17.14569126 OK ( 5.72 sec) RI_RPA_H2O_PBE0.inp -17.12286363 OK ( 5.72 sec) RI_RPA_H2O_PBE0_ADMM1.inp -17.12521782 OK ( 10.10 sec) RI_RPA_H2O_Obara_Saika.inp -17.16020446 OK ( 2.31 sec) RI_RPA_H2O_svd.inp -17.14569122 OK ( 4.01 sec) RI_RPA_H2O_overlap_metric_svd.inp -17.14553012 OK ( 4.07 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-rpa (105 of 308) done in 64.67 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-12 water_3_dist_2.inp -0.000146090953 OK ( 0.99 sec) water_3_dist_3.inp 0.001256719512 OK ( 0.88 sec) water32_hbonds_3.inp -0.01539837161 OK ( 0.43 sec) water32_hbonds_4.inp -0.03060673736 OK ( 0.50 sec) water_massive.inp -6.436711303 OK ( 0.96 sec) water_3_dist_startC.inp -0.0001451899739 OK ( 0.95 sec) acn-3.inp - OK ( 0.86 sec) H2O-fixd-rest.inp 0.002703398955 OK ( 0.37 sec) H2O-fixd-rest-2.inp 0.001136167678 OK ( 0.23 sec) H2O-restraint_1.inp 0.003024104397 OK ( 0.25 sec) H2O-restraint_2.inp 0.005490277321 OK ( 0.28 sec) ethene_colv3.inp 0.004442206606 OK ( 1.43 sec) nh3_4x6_fixd.inp -0.6144864768 OK ( 0.45 sec) water_3_g3x3_fxd.inp -0.0001516805424 OK ( 0.52 sec) test_pair.inp -0.138093944 OK ( 0.12 sec) test_ub1.inp 3.217393655 OK ( 0.07 sec) test_ub2.inp 2.58076086 OK ( 0.07 sec) mfi.inp 0.4338551681 OK ( 0.85 sec) water_3_dist_inter.inp 0.003135908313 OK ( 0.88 sec) water_3_dist_inter2.inp -0.0001504164311 OK ( 0.88 sec) water_3_dist_mix.inp 0.002370362958 OK ( 0.91 sec) H2O-constr_1_ext.inp -2.152502332e-05 OK ( 0.41 sec) H2O-restraint_1_ext.inp 0.003024104397 OK ( 0.41 sec) nh3_4x6_ext.inp -0.448911309 OK ( 0.34 sec) nh3_r4x6_ext.inp -0.4483195094 OK ( 0.39 sec) water_3_g3x3_ext.inp 0.003856618103 OK ( 1.04 sec) water_3_rg3x3_ext.inp 0.001134477568 OK ( 0.83 sec) H2OFe-5_75-3.inp -4.684421864 OK ( 0.91 sec) H2OFe-5_75-4.inp -4.637099051 OK ( 0.93 sec) H2OFe-5_75-5.inp -4.637099051 OK ( 0.95 sec) H2OFe-5_75-6.inp -4.841202702 OK ( 1.03 sec) H2OFe-5_75-7.inp -5.065014024 OK ( 1.05 sec) water_3_dist_2_restr.inp 0.0007059662041 OK ( 0.93 sec) interface.inp -0.5822429949 OK ( 0.20 sec) interface-2.inp - OK ( 0.12 sec) mfi_geo.inp 0.1229559807 OK ( 0.73 sec) mfi_geo2.inp 0.0119785072 OK ( 1.17 sec) mfi_geo3.inp 3.9863e-06 OK ( 1.54 sec) nh3_fixd_x.inp -0.5519559553 OK ( 0.69 sec) nh3_fixd_xy.inp -0.5582159025 OK ( 0.69 sec) nh3_fixd_y.inp -0.5467659097 OK ( 0.68 sec) nh3_fixd_z.inp -0.5588738068 OK ( 0.71 sec) argon_opt_cell.inp -0.1961398007 OK ( 29.37 sec) argon_opt_cell_ks.inp -0.1951723753 OK ( 18.23 sec) argon_opt_cell_md.inp 0.1617110873 OK ( 0.81 sec) Si_tersoff.inp -4.927865245 OK ( 7.37 sec) nptf_ortho.inp -1.680093647 OK ( 0.55 sec) nptf_ortho_screen.inp -1.680870795 OK ( 0.56 sec) bonded-1.inp 0.00163326996 OK ( 0.15 sec) bonded-2.inp -0.3217066708 OK ( 0.16 sec) ch4legendre.inp 0.0003377303299 OK ( 0.07 sec) bonded-3.inp 0.00168535489 OK ( 0.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-12 (106 of 308) done in 86.03 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-xc 1He_PBE.inp -2.892132545 OK ( 0.04 sec) 1He_PBEsol.inp -2.857059742 OK ( 0.05 sec) 1He_PBE0.inp -2.894541926 OK ( 0.05 sec) 1He_PBEsol0.inp -2.870771313 OK ( 0.06 sec) 3He_PBE.inp -1.898978065 OK ( 0.05 sec) 3He_PBEsol.inp -1.865368394 OK ( 0.05 sec) 3He_PBE0.inp -1.898189559 OK ( 0.05 sec) 3He_PBEsol0.inp -1.874085009 OK ( 0.05 sec) 1Ne_PBE.inp -128.8312029 OK ( 0.06 sec) 1Ne_PBEsol.inp -128.4920821 OK ( 0.06 sec) 1Ne_PBE0.inp -128.8360414 OK ( 0.06 sec) 1Ne_PBEsol0.inp -128.5969814 OK ( 0.06 sec) 1H2_PBE.inp -1.158884432 OK ( 7.34 sec) 3H2_PBE.inp -0.7952706724 OK ( 11.90 sec) 1H2_PBEsol.inp -1.140600615 OK ( 6.75 sec) 3H2_PBEsol.inp -0.7757007453 OK ( 12.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-xc (107 of 308) done in 38.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pao-1 H2_ref.inp -1.160920967 OK ( 1.84 sec) H2_pao_exp.inp -1.16092089 OK ( 69.86 sec) H2_pao_fock.inp -1.160920879 OK ( 65.90 sec) H2_pao_rotinv.inp -1.160920882 OK ( 16.31 sec) H2_pao_gth.inp -1.160920854 OK ( 31.58 sec) H2_pao_MD.inp -1.160856221 OK ( 9.66 sec) H2_pao_exp_checkgrad.inp - OK ( 4.58 sec) H2_pao_fock_checkgrad.inp - OK ( 12.37 sec) H2_pao_rotinv_checkgrad.inp - OK ( 8.53 sec) H2_pao_gth_checkgrad.inp - OK ( 24.49 sec) H2_pao_fock_checkforces.inp - OK ( 5.02 sec) H2_pao_rotinv_checkforces.inp - OK ( 5.98 sec) H2O_hybrid_ML.inp -17.18737892 OK ( 4.48 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pao-1 (108 of 308) done in 260.63 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gw-cubic scGW0_H2O_PBE_default_values.inp 17.188 OK ( 8.41 sec) evGW_H2O_PBE_default_values.inp 17.474 OK ( 3.15 sec) G0W0_H2O_PBE_GAPW.inp 16.699 OK ( 5.53 sec) G0W0_H2O_PBE0.inp 16.717 OK ( 4.40 sec) G0W0_H2O_PBE0_30_pts.inp 15.607 OK ( 9.85 sec) scGW0_and_evGW_H2O_PBE0_trunc_minimax.inp -17.10848901 OK ( 3.69 sec) scGW0_H2O_PBE0_trunc_minimax_RI_HFX.inp -13.19109364 OK ( 3.18 sec) G0W0_H2O_PBE_periodic.inp 16.475 OK ( 36.08 sec) G0W0_OH_PBE.inp 11.797 OK ( 15.11 sec) G0W0_kpoints_from_Gamma.inp 14.306 OK ( 7.93 sec) G0W0_kpoints_from_Gamma_RI_regularization_1E-3.inp 14.682 OK ( 3.87 sec) G0W0_OH_PBE_svd.inp 11.797 OK ( 6.40 sec) G0W0_kpoints_in_self_energy.inp 12.091 OK ( 6.03 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gw-cubic (109 of 308) done in 113.63 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-libxc H2O-hybrid-b3lyp_libxc_uks.inp -76.41035427 OK ( 4.73 sec) H2O_pbe_libxc_tddfpt-s.inp -17.23116251 OK ( 19.47 sec) H2O_lda_libxc_tddfpt-s.inp -17.13289833 OK ( 11.33 sec) H2O_pbe_libxc_tddfpt-t_uks.inp -17.23116251 OK ( 20.31 sec) H2O-hybrid-b3lyp_libxc.inp -76.41035427 OK ( 2.17 sec) H2O-hybrid-wb97mv-libxc.inp -76.39611446 OK ( 7.16 sec) H2O-hybrid-cam-lda0.inp -76.47215215 OK ( 2.04 sec) H2O_lda_libxc_tddfpt-t_uks.inp -17.13289833 OK ( 23.73 sec) H2O-tpssx_libxc.inp -33.88300963 OK ( 4.43 sec) diamond_br89_libxc_uks.inp -11.06630465 OK ( 13.99 sec) diamond_br89_libxc.inp -11.06581271 OK ( 7.95 sec) H2O-tpss_lsd.inp -34.34060246 OK ( 9.35 sec) H2O-hybrid-wb97x2lp-libxc.inp -16.89949397 OK ( 5.46 sec) H2O-hybrid-wb97x2tqz-libxc.inp -16.91942407 OK ( 4.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-libxc (110 of 308) done in 136.54 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kp-1 c_1.inp -45.1038466 OK ( 6.04 sec) c_2.inp -45.68042106 OK ( 10.80 sec) c_3.inp -45.66762356 OK ( 6.42 sec) c_4.inp -45.66762356 OK ( 7.11 sec) c_5.inp -46.02680479 OK ( 4.50 sec) c_6.inp -45.65758014 OK ( 4.59 sec) c_gapw.inp -302.0626071 OK ( 6.92 sec) c_gapwxc.inp -45.66746891 OK ( 7.17 sec) cn_1.inp -49.27303753 OK ( 10.82 sec) c_dos.inp -45.65703654 OK ( 12.48 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kp-1 (111 of 308) done in 76.84 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-uks-1 O2-UKS-NMR-1.inp 681.057 OK ( 22.10 sec) O2-UKS-NMR-2.inp 681.551 OK ( 15.22 sec) O2-UKS-NMR-3.inp 681.339 OK ( 12.64 sec) O2-UKS-NMR-4.inp 714.209 OK ( 4.48 sec) O2-UKS-NMR-5.inp 681.487 OK ( 15.75 sec) O2-UKS-NMR-6.inp 681.472 OK ( 14.01 sec) O2-UKS-NMR-7.inp 681.084 OK ( 19.65 sec) O2-UKS-NMR-8.inp 681.486 OK ( 13.40 sec) O2-UKS-NMR-9.inp 681.319 OK ( 32.11 sec) O2-UKS-NMR-10.inp 681.084 OK ( 16.74 sec) O2-UKS-NMR-11.inp 681.487 OK ( 35.33 sec) O2-UKS-NMR-12.inp 683.008 OK ( 39.32 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-uks-1 (112 of 308) done in 240.76 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-2 almo-fullx.inp -137.6538696 OK ( 8.50 sec) almo-no-deloc.inp -137.5573048 OK ( 3.50 sec) s-almo-no-deloc.inp -376.1008303 OK ( 24.73 sec) s-almo-no-deloc-odd-ne.inp -115.2556114 OK ( 18.69 sec) FH-chain.inp -98.10832 OK ( 7.30 sec) ion-pair.inp -115.0062796 OK ( 49.35 sec) LiF.inp -127.5393195 OK ( 33.21 sec) zero-electron-frag.inp -98.72860526 OK ( 11.03 sec) matrix-iterate.inp -127.3791245 OK ( 20.19 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-2 (113 of 308) done in 176.51 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-3-2 H2_check.inp -0.0371156628 OK ( 0.04 sec) O2.inp -23.35034419 OK ( 6.73 sec) H2O-3.inp -23.37414918 OK ( 24.49 sec) N3-rp_colvar.inp -270.2156344 OK ( 49.76 sec) Periclase.inp -44.9984819 OK ( 21.46 sec) Periclase_2.inp -42.82308223 OK ( 22.62 sec) H2O-MNDO-KDSOd.inp -351.3790806 OK ( 15.47 sec) LM-KSDO.inp -5270.281693 OK ( 42.17 sec) LM-KSDO-D.inp -5270.377102 OK ( 60.76 sec) SiO2.inp -2190.754856 OK ( 28.80 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-3-2 (114 of 308) done in 272.29 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-lvlshift c2h2-gpw-inverse.inp -12.47387109 OK ( 8.45 sec) c2h2-gpw-inverse.inp 0.261219 OK ( 6.74 sec) c2h2-gpw-off.inp -12.47387109 OK ( 4.39 sec) c2h2-gpw-off.inp 0.261219 OK ( 7.17 sec) c2h2-gpw-reduce.inp -12.47387109 OK ( 6.77 sec) c2h2-gpw-reduce.inp 0.261219 OK ( 7.32 sec) c2h2-gpw-restore.inp -12.47387109 OK ( 7.63 sec) c2h2-gpw-restore.inp 0.261219 OK ( 6.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-lvlshift (115 of 308) done in 54.62 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-wfn-fitting CH3-HSE06.inp -7.368509641 OK ( 25.99 sec) CH3-PBE0.inp -7.369362463 OK ( 9.84 sec) CH3-PBE0_TC.inp -7.358801267 OK ( 15.74 sec) CH4-HSE06.inp -8.077521728 OK ( 9.43 sec) CH4-HSE06_2.inp -8.077521728 OK ( 8.89 sec) CH4-HSE06_TC_2.inp -8.077521728 OK ( 11.01 sec) CH4-rsLDA.inp -8.480911466 OK ( 8.39 sec) CH4-PBE0.inp -8.078590575 OK ( 5.86 sec) CH4-PBE0_TC.inp -8.064936474 OK ( 8.27 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-wfn-fitting (116 of 308) done in 103.41 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kp-2 Ar_1.inp - OK ( 74.64 sec) Ar_2.inp -1055.791708 OK ( 2.43 sec) Ar_3.inp -1055.305264 OK ( 2.55 sec) Al_1_4.inp -8.279315966 OK ( 28.72 sec) H_sym.inp - OK ( 1.60 sec) cc1.inp -45.6476139 OK ( 16.81 sec) cc2.inp -46.0362557 OK ( 16.29 sec) C_bs.inp -11.26359819 OK ( 1.74 sec) C_band1.inp -45.08915811 OK ( 7.43 sec) C_band2.inp -45.08915811 OK ( 6.88 sec) C_band3.inp -45.08903831 OK ( 12.78 sec) ccn1.inp 12.8455 OK ( 6.08 sec) ccn2.inp 12.8456 OK ( 7.14 sec) ccn3.inp 3.7586 OK ( 3.76 sec) ccn4.inp 3.7586 OK ( 5.13 sec) cc2_lri.inp -55.63725191 OK ( 8.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kp-2 (117 of 308) done in 202.93 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-2-2 Pt-cis-2xpet3Cl2.inp -3116.623765 OK ( 42.82 sec) ZrF2-PM6.inp -986.0593459 OK ( 7.49 sec) Hg_cat.inp -17.608732 OK ( 0.41 sec) Hg_dicat.inp 679.8632992 OK ( 0.09 sec) Hg_dicat2.inp 679.8632992 OK ( 0.08 sec) Hg_dicat3.inp 679.8632992 OK ( 0.07 sec) Fe2.inp -841.181107 OK ( 0.80 sec) FeC.inp -545.0581636 OK ( 1.39 sec) FeH_1cat.inp -427.8308881 OK ( 0.89 sec) FeH_7cat.inp -144.3256927 OK ( 0.59 sec) FeH_8cat.inp -46.77363825 OK ( 0.44 sec) FeH_9cat.inp 11798.83944 OK ( 0.12 sec) Pt-cis-2xpet3Cl2-si.inp -3116.33142 OK ( 13.73 sec) Pt-cis-2xpet3Cl2-si-noc.inp -3116.623765 OK ( 16.05 sec) CH3Cl2.inp -675.2459016 OK ( 10.00 sec) c2h5cl.inp -567.9566287 OK ( 88.48 sec) sio2.inp -655.2614716 OK ( 35.21 sec) stp1.inp -1789.847133 OK ( 3.82 sec) stp2.inp -1866.81 OK ( 1.31 sec) stp3.inp -1830.577374 OK ( 1.79 sec) stp4.inp -1855.59206 OK ( 1.41 sec) stp6.inp -1789.847133 OK ( 0.92 sec) scan_zn_1w_cp2k.inp -282.3112995 OK ( 11.41 sec) zn_1w_debug.inp -329.2945494 OK ( 33.45 sec) H2O-32.inp -10178.11028 OK ( 2.71 sec) O2-UKS-MNDO-relax_multip.inp -641.5977811 OK ( 0.74 sec) 2h2o_disp1.inp -649.0517455 OK ( 0.39 sec) 2h2o_disp2.inp -649.0517455 OK ( 0.25 sec) 2h2o_disp3.inp -649.1404769 OK ( 0.59 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-2-2 (118 of 308) done in 277.46 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw-1 CO.inp -110.2423313 OK ( 2.20 sec) CO_xastphh.inp -100.2517107 OK ( 10.01 sec) CO_xastphh_r.inp -90.51322995 OK ( 6.14 sec) CO_xastpfh.inp -79.09997117 OK ( 8.11 sec) CH3SH_xastpfh_overlap.inp -430.5191253 OK ( 58.61 sec) CH3SH_xastpfh_list.inp -430.5190793 OK ( 12.01 sec) c8_pmix_gapw_all.inp -302.6337674 OK ( 8.02 sec) c8_pmix_gapw_all_xashh.inp -297.7708829 OK ( 23.18 sec) c8_broy_gapw_all.inp -303.719427 OK ( 1.13 sec) c8_broy_gapw_all_xashh.inp -294.5732141 OK ( 4.36 sec) CO_xastpfh_gsot.inp -79.09997114 OK ( 12.08 sec) CO_xastpflex.inp -104.7756481 OK ( 11.14 sec) CO_xastpflex_c0.3l0.7.inp -96.35062764 OK ( 1.93 sec) CO_xastpflex_c0.3.inp -96.24333753 OK ( 1.51 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw-1 (119 of 308) done in 160.43 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-periodic H2O-trunc-2.inp -75.99943505 OK ( 4.76 sec) H2O-trunc-auto.inp -75.99943505 OK ( 3.06 sec) H2O-coul-0.inp -76.02314791 OK ( 2.28 sec) H2O-trunc-auto-md.inp -75.23859765 OK ( 5.40 sec) CH3-trunc-auto.inp -39.13005531 OK ( 5.21 sec) CH3-trunc-1.inp -39.3611631 OK ( 6.90 sec) CH3-trunc-auto-md.inp -38.72643021 OK ( 6.37 sec) CH3-coul-0.inp -39.3991023 OK ( 3.24 sec) h2o-respa.inp -76.02310919 OK ( 16.86 sec) h2o-respa_restart.inp -76.02267217 OK ( 9.19 sec) H2O-id-auto.inp -88.00800459 OK ( 1.64 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-periodic (120 of 308) done in 64.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-lri h2o_lri01_only_es.inp 0.941247 OK ( 18.94 sec) h2o_lri02_es_and_gs.inp 0.942156 OK ( 14.80 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-lri (121 of 308) done in 33.74 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/SE/regtest water_3.inp -12.77734717 OK ( 2.46 sec) mol.inp -71.38319575 OK ( 24.25 sec) h2_dbg_0.inp -0.007521270062 OK ( 0.89 sec) h2_dbg_1.inp 0.07449104436 OK ( 0.67 sec) h2_dbg_-2_2.inp -316.5142764 OK ( 0.14 sec) h2_dbg_-2.inp -14.74473538 OK ( 0.33 sec) water_3_fdbg.inp -348.9415046 OK ( 1.69 sec) water_3_fdbg_inv.inp -352.1282891 OK ( 4.65 sec) water_3_full.inp -12.81907199 OK ( 1.22 sec) water_3_full_num.inp -12.81907197 OK ( 1.72 sec) water_3_NOwalls.inp -12.79070273 OK ( 8.62 sec) water_3_walls.inp -12.77641355 OK ( 7.51 sec) water_3_walls_q.inp -12.78669775 OK ( 6.41 sec) zwitt.inp -33.63388758 OK ( 14.57 sec) mol_CSVR_gen1.inp -37.69049291 OK ( 8.79 sec) mol_CSVR_gen2.inp -37.67509074 OK ( 8.24 sec) mol_CSVR_gen3.inp -37.7007452 OK ( 9.05 sec) mol_sph_cut.inp -70.70969683 OK ( 10.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/SE/regtest (122 of 308) done in 111.35 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw H2O-gapw-gth.inp -17.16034506 OK ( 5.01 sec) H2O-gapw-all.inp -75.88129901 OK ( 5.21 sec) H2O-gapw-all_localize.inp 7.028820965 OK ( 4.85 sec) H2O-gapw-all_localize_crazy.inp 7.028820964 OK ( 4.78 sec) H2O-gapw-all_loc_list.inp 6.987603746 OK ( 5.72 sec) H2O-gapwxc-gth.inp -17.16421781 OK ( 5.42 sec) H2S-gapw.inp -11.26886318 OK ( 3.70 sec) HF_gapw_all_LB.inp -98.78814781 OK ( 5.14 sec) OF_gapw_all_lsd_LB.inp -174.1009374 OK ( 5.34 sec) H-gapw-all.inp -0.4930318067 OK ( 2.84 sec) He2-all.inp -5.003985211 OK ( 6.45 sec) He2-all-md.inp -5.0291507 OK ( 6.26 sec) H2O-gapw-gth-pvh.inp -17.16034506 OK ( 4.19 sec) H2O-gapw-all_noortho.inp -75.88145711 OK ( 4.21 sec) H2O-gapw-all_localize_noortho.inp 7.031761159 OK ( 4.21 sec) H2O-gapw-all_localize_crazy_noortho.inp 7.031761168 OK ( 4.04 sec) Be_GAPW.inp -14.78558414 OK ( 2.69 sec) Na_atom.inp -154.8056356 OK ( 8.20 sec) h2o_dist.inp -17.10541211 OK ( 4.49 sec) H2S-gapw-gop.inp -11.25667349 OK ( 5.39 sec) H2S-gapw-ot.inp -11.0331865 OK ( 5.76 sec) H2S-gapw-gop-ot.inp -11.25777226 OK ( 7.33 sec) xrd.inp - OK ( 2.96 sec) HF_gapw_TPSS.inp -100.4868488 OK ( 24.40 sec) HF_voronoi.inp -24.76685071 OK ( 10.47 sec) HF_all_voronoi.inp -99.8189293 OK ( 8.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw (123 of 308) done in 157.22 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-stda CH2O_tddfpt_stda-s-1.inp 0.349892 OK ( 17.62 sec) CH2Oplus_tddfpt_stda-lsd.inp 0.212147 OK ( 18.24 sec) CH2O_tddfpt_stda-pbe-s.inp 0.125452 OK ( 2.39 sec) CH2O_tddfpt_stda-pbe-s_doexchange.inp 0.155105 OK ( 2.55 sec) CH2O_tddfpt_stda-xtb-s.inp 0.150483 OK ( 2.61 sec) CH2O_stda-xtb-s.inp 0.0779158 OK ( 0.43 sec) CH2O_stda-dip.inp 0.0779158 OK ( 0.51 sec) H2O_tddfpt_stda-pbe-s.inp 0.599658 OK ( 7.21 sec) H2Oplus_tddfpt_stda-pbe-lsd.inp 0.463329 OK ( 8.33 sec) H2O_tddfpt_stda-pbe-t.inp 0.595565 OK ( 2.08 sec) H2O_tddfpt_stda-pbe0-s.inp 0.637391 OK ( 3.59 sec) H2O_tddfpt_stda-pbe0-t.inp 0.633489 OK ( 3.17 sec) H2O_tddfpt_stda-s-1.inp 0.173021 OK ( 3.04 sec) NO_tddfpt_stda-s-1.inp 0.375613 OK ( 5.15 sec) water_xTB.inp 0.126001 OK ( 11.87 sec) water_xTBi_NTO.inp 0.126001 OK ( 8.61 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt-stda (124 of 308) done in 97.38 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-opt geo_opt_bfgs.inp -35.28242207 OK ( 0.96 sec) geo_opt_cg_2pnt.inp -35.28242212 OK ( 0.43 sec) geo_opt_cg_fit.inp -35.28242213 OK ( 1.20 sec) geo_opt_cg_gold.inp -35.28242213 OK ( 0.83 sec) geo_opt_lbfgs.inp -35.28242213 OK ( 0.30 sec) cell_opt_direct_bfgs.inp -35.64408421 OK ( 1.47 sec) cell_opt_direct_cg_2pnt.inp -35.64408421 OK ( 1.11 sec) cell_opt_direct_cg_gold.inp -35.6440842 OK ( 3.10 sec) cell_opt_direct_lbfgs.inp -35.6440842 OK ( 0.48 sec) cell_opt_bfgs_geo_opt_bfgs.inp -35.64408417 OK ( 6.23 sec) cell_opt_bfgs_geo_opt_lbfgs.inp -35.64408415 OK ( 1.36 sec) cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -35.6440842 OK ( 3.94 sec) cell_opt_cg_2pnt_geo_opt_lbfgs.inp -35.6440842 OK ( 5.59 sec) cell_opt_lbfgs_geo_opt_lbfgs.inp -35.6440842 OK ( 1.99 sec) cs_geo_opt_bfgs.inp -34.16577569 OK ( 1.78 sec) cs_geo_opt_cg_2pnt.inp -34.16577586 OK ( 1.02 sec) cs_geo_opt_cg_fit.inp -34.16577584 OK ( 2.36 sec) cs_geo_opt_cg_gold.inp -34.16577584 OK ( 2.72 sec) cs_geo_opt_lbfgs.inp -34.16577567 OK ( 0.40 sec) cs_cell_opt_direct_bfgs.inp -34.18739587 OK ( 2.19 sec) cs_cell_opt_direct_cg_2pnt.inp -34.18739587 OK ( 1.40 sec) cs_cell_opt_direct_cg_gold.inp -34.18739587 OK ( 4.32 sec) cs_cell_opt_direct_lbfgs.inp -34.18739587 OK ( 0.37 sec) cs_cell_opt_bfgs_geo_opt_bfgs.inp -34.18739492 OK ( 2.50 sec) cs_cell_opt_bfgs_geo_opt_lbfgs.inp -34.1873957 OK ( 1.28 sec) cs_cell_opt_cg_2pnt_geo_opt_cg_2pnt.inp -34.18739586 OK ( 3.26 sec) cs_cell_opt_cg_2pnt_geo_opt_lbfgs.inp -34.18739587 OK ( 2.45 sec) cs_cell_opt_lbfgs_geo_opt_lbfgs.inp -34.18739578 OK ( 1.56 sec) mc_cs_geo_opt_lbfgs.inp -136.6631049 OK ( 0.75 sec) cell_sym_cubic.inp -129.1224791 OK ( 2.67 sec) cell_sym_hexagonal.inp -129.0520653 OK ( 2.28 sec) cell_sym_monoclinic.inp -129.2863703 OK ( 2.36 sec) cell_sym_monoclinic_gamma_ab.inp -129.2369267 OK ( 2.40 sec) cell_sym_none.inp -129.2863703 OK ( 2.44 sec) cell_sym_orthorhombic.inp -129.2863695 OK ( 2.12 sec) cell_sym_rhombohedral.inp -129.0343711 OK ( 1.39 sec) cell_sym_tetragonal_ab.inp -129.2369243 OK ( 1.80 sec) cell_sym_tetragonal_ac.inp -129.2219503 OK ( 2.02 sec) cell_sym_tetragonal_bc.inp -129.1231861 OK ( 1.95 sec) cell_sym_tetragonal.inp -129.2369243 OK ( 1.93 sec) cell_sym_triclinic.inp -129.2863703 OK ( 2.46 sec) cell_opt_constraint_none.inp -1210.562919 OK ( 1.38 sec) cell_opt_constraint_xy.inp -1210.460826 OK ( 1.59 sec) cell_opt_constraint_z.inp -1210.524637 OK ( 1.37 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-opt (125 of 308) done in 87.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-mp2 RI_MP2_H2O.inp -17.18255767 OK ( 9.59 sec) RI_MP2_H2O_MME.inp -17.05423699 OK ( 2.87 sec) RI_MP2_H2O_NONORTHO_MME.inp -17.0568514 OK ( 4.27 sec) RI_MP2_CH3.inp -7.284101371 OK ( 14.94 sec) RI_MP2_CH3_auto.inp -7.28398619 OK ( 19.37 sec) RI_MP2_H2O_svd.inp -17.04948563 OK ( 16.25 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-mp2 (126 of 308) done in 67.29 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/MC/regtest MC_QS.inp -51.34794469 OK ( 3.81 sec) MC_QS_restart.inp -51.34909 OK ( 2.14 sec) GEMC_NpT_box1.inp 0.49826574 OK ( 1.35 sec) GEMC_NVT_box1.inp 0.49803069 OK ( 1.55 sec) GEMC_swap_box1.inp 0.558722 OK ( 2.23 sec) canonical.inp 0.55333815 OK ( 0.19 sec) canonical_bias.inp 0.38566238 OK ( 0.51 sec) virial.inp -723.498 OK ( 0.75 sec) hmc.inp -2.49775342 OK ( 11.00 sec) MC_QS_cluster.inp -123.5071437 OK ( 53.98 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/MC/regtest (127 of 308) done in 77.51 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-1-4 multipole_dip_qu.dbg_f.inp 0.04511253985 OK ( 0.71 sec) multipole_dip_qu.dbg_f_real.inp 0.04511287382 OK ( 2.67 sec) multipole_dip_qu.dbg_f_rec.inp -2.068221929 OK ( 1.33 sec) multipole_dipole.dbg_f.inp -0.3863523169 OK ( 0.94 sec) multipole_dipole.dbg_f_real.inp -0.3863519829 OK ( 0.86 sec) multipole_dipole.dbg_f_rec.inp -0.3875468693 OK ( 1.49 sec) multipole_quadrupole.dbg_f.inp -0.9649256212 OK ( 1.04 sec) multipole_quadrupole.dbg_f_real.inp -0.9649256212 OK ( 2.31 sec) multipole_quadrupole.dbg_f_rec.inp -1.026475286 OK ( 1.76 sec) deca_ala_avg2.inp -1.046403931 OK ( 0.29 sec) deca_ala_noavg.inp -1.036150905 OK ( 0.19 sec) multipole_ch_dip.dbg_st.inp 1.3963e-08 OK ( 1.12 sec) multipole_ch_dip_qu.dbg_st.inp 3.6256e-08 OK ( 0.68 sec) multipole_ch_qu.dbg_st.inp 5.1375e-08 OK ( 0.58 sec) multipole_charge.dbg_st.inp 1.738e-09 OK ( 0.21 sec) multipole_dip_qu.dbg_st.inp 3.2581e-08 OK ( 0.63 sec) multipole_dipole.dbg_st.inp 1.0656e-08 OK ( 1.23 sec) multipole_quadrupole.dbg_st.inp 5.7907e-08 OK ( 1.24 sec) water_charge_no_array.inp -0.0003964367484 OK ( 6.72 sec) water_charge_array.inp -0.0003964367484 OK ( 6.56 sec) water_charge_no_array_ewald.inp -0.0003964974328 OK ( 0.68 sec) water_charge_array_ewald.inp -0.0003964974328 OK ( 0.68 sec) water_charge_no_array_pme.inp -0.0003964366851 OK ( 7.02 sec) water_charge_array_pme.inp -0.0003964366851 OK ( 2.87 sec) argon_atprop.inp -0.2112299639 OK ( 4.20 sec) water_atprop_spme.inp 0.003747604587 OK ( 3.92 sec) water_atprop_pme.inp 0.003755557608 OK ( 5.90 sec) water_atprop_ewald.inp 0.003756647045 OK ( 0.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-1-4 (128 of 308) done in 58.46 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw-4 CO.inp -111.9885366 OK ( 2.18 sec) CO_xastpxfh.inp -92.34078808 OK ( 11.60 sec) CO_xastpxfh_locall.inp -92.76703521 OK ( 3.95 sec) CO_xastpxfh_150Ry.inp -92.84739366 OK ( 4.21 sec) CO_xastpxfh_pdos.inp -92.34078808 OK ( 10.99 sec) H2O_gpw.inp -17.10774258 OK ( 5.77 sec) Ne-BP.inp -128.0434604 OK ( 1.39 sec) H2O_gpw_full_gapw.inp -17.10774258 OK ( 3.79 sec) H2O_Onopaw.inp -17.10774258 OK ( 3.36 sec) H2O_allnopaw.inp -16.14000417 OK ( 97.29 sec) H2O_Hnopaw_pp.inp -14.674615 OK ( 1.40 sec) H_hf_gapw_forcepaw.inp -0.424276506 OK ( 1.20 sec) H_hf_gapw_nopaw.inp -0.4241931287 OK ( 1.03 sec) H_hf_gapw_nopaw_full.inp -0.4241931287 OK ( 0.80 sec) H2O_Onopaw_gop.inp -17.10699809 OK ( 6.58 sec) Fe.inp -1169.322616 OK ( 4.30 sec) H2O_constant_extpot_GAPW.inp -17.15693243 OK ( 2.39 sec) H2O_uniform_efield_GAPW.inp -17.15696477 OK ( 4.20 sec) O2_xas_beta_spin.inp -20.79715368 OK ( 11.40 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw-4 (129 of 308) done in 177.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dft-vdw-corr-3 argon05.inp -85.02754473 OK ( 22.40 sec) argon06.inp -85.18920857 OK ( 9.62 sec) argon07.inp -85.02497818 OK ( 16.50 sec) argon08.inp -85.02306261 OK ( 15.06 sec) argon09.inp -85.02787776 OK ( 11.04 sec) argon10.inp -85.0278647 OK ( 11.41 sec) argon11.inp -84.67837137 OK ( 10.08 sec) argon12.inp -84.67843112 OK ( 7.27 sec) argon13.inp -84.81673426 OK ( 5.87 sec) argon14.inp -84.69943318 OK ( 1.78 sec) argon-beef.inp -42.46387625 OK ( 10.33 sec) dftd3bj_t1.inp -0.003551237838 OK ( 0.51 sec) dftd3bj_t2.inp -0.0589735622 OK ( 1.90 sec) dftd3bj_t3.inp -0.001124240038 OK ( 4.16 sec) dftd3bj_t4.inp -84.29833903 OK ( 2.37 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dft-vdw-corr-3 (130 of 308) done in 130.30 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-4 H2+-BLOCKED-PURIFY-BLOCKED.inp -0.4955367553 OK ( 13.95 sec) 2H2O-BLOCKED-PURIFY-OFF.inp -34.07703449 OK ( 10.47 sec) 2H2O-BLOCKED-PURIFY-FULL.inp -34.07711206 OK ( 8.10 sec) 2H2O-BLOCKED-PURIFY-BLOCKED.inp -34.07703449 OK ( 7.67 sec) MD-1.inp -8.090700101 OK ( 19.62 sec) MD-2_OT.inp -8.088156907 OK ( 13.84 sec) MD-2_no_OT.inp -8.088175947 OK ( 9.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-4 (131 of 308) done in 82.75 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-6 ch4-gapw-1.inp 332.896 OK ( 7.35 sec) ch4-gapw-2.inp 333.015 OK ( 2.75 sec) ch4-gapw-3.inp 333.051 OK ( 6.83 sec) ch4-gapw-4.inp 333.493 OK ( 7.40 sec) ch4-gapw-5.inp 290.901 OK ( 3.35 sec) no-gapw-1.inp 1586.44 OK ( 18.06 sec) no-gapw-2.inp 13170.6 OK ( 2.83 sec) no-gapw-3.inp 13191.1 OK ( 6.22 sec) no-gapw-4.inp 333.318 OK ( 8.29 sec) no-gapw-5.inp 16350.1 OK ( 3.01 sec) ch4-gapw-1-distributed.inp 332.896 OK ( 4.25 sec) ch4-gapw-1-replicated.inp 332.896 OK ( 17.10 sec) no-gapw-1-distributed.inp 1586.56 OK ( 82.30 sec) no-gapw-1-replicated.inp 1586.56 OK ( 19.89 sec) w2_qmmm-1.inp 229.358 OK ( 7.85 sec) w2_qmmm-2.inp 230.058 OK ( 4.12 sec) w2_qmmm-3.inp 230.14 OK ( 1.69 sec) ch4-gapw-gpw-1.inp 163.314 OK ( 2.10 sec) no-gapw-gpw-1.inp 1618.59 OK ( 8.30 sec) h2-gapw-1.inp 23.6339 OK ( 1.60 sec) ch3m-gapw-1.inp 424.976 OK ( 3.08 sec) ch3p-gapw-1.inp 692.084 OK ( 4.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-6 (132 of 308) done in 222.48 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-lrigpw-2 2H2O_dpa_1.inp -34.38600139 OK ( 7.68 sec) 2H2O_dpa_2.inp -34.3859528 OK ( 4.75 sec) 2H2O_dpa_3.inp -34.38555835 OK ( 5.44 sec) 2H2O_dpa_4.inp -34.32111674 OK ( 4.24 sec) 2H2O_dpa_5.inp -34.38555837 OK ( 7.61 sec) 2H2O_dpa_6.inp -34.32111666 OK ( 6.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-lrigpw-2 (133 of 308) done in 35.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-md almo-md-full-scf.inp -136.7058452 OK ( 11.73 sec) almo-md-full-x-then-scf.inp -136.9860951 OK ( 17.57 sec) almo-md-no-aspc.inp -136.4734843 OK ( 6.13 sec) xalmo-scf-md.inp -136.7055993 OK ( 11.58 sec) almo-md.inp -136.6225825 OK ( 7.26 sec) almo-md-wannier.inp -136.473479 OK ( 6.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-md (134 of 308) done in 60.48 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-ri H2O-hfx-coulomb.inp -75.96344486 OK ( 9.80 sec) H2O-hfx-identity.inp -76.00818469 OK ( 4.52 sec) H2O-hfx-periodic-ri-truncated.inp -66.82684206 OK ( 13.28 sec) H2O-hybrid-b3lyp.inp -76.15902937 OK ( 1.14 sec) CH-hfx-ri-mo.inp -37.92293656 OK ( 5.78 sec) CH-hfx-ri-rho.inp -38.26515058 OK ( 3.52 sec) CH3-ADMM.inp -7.36918745 OK ( 10.36 sec) CH3-hfx-converged.inp -7.213172101 OK ( 15.35 sec) Ne-hybrid-periodic-shortrange.inp -772.9611325 OK ( 16.87 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-ri (135 of 308) done in 80.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-2-1 H2O-MNDO.inp -351.4106285 OK ( 0.71 sec) c2h4.inp -311.7837339 OK ( 0.81 sec) ch2o.inp -475.5869878 OK ( 0.19 sec) ch4.inp -180.0547149 OK ( 0.14 sec) ch4-restart.inp -180.0547149 OK ( 0.08 sec) h2o.inp -348.5620132 OK ( 0.48 sec) h2o_lsd.inp -348.5620132 OK ( 0.73 sec) h2op.inp -325.3545797 OK ( 0.85 sec) hcn.inp -346.4968612 OK ( 0.87 sec) hf.inp -499.9850666 OK ( 0.62 sec) nh4.inp -256.9896545 OK ( 0.25 sec) st.inp -2068.332961 OK ( 3.86 sec) ch4-ot.inp -180.0538543 OK ( 1.00 sec) h2o_lsd-ot.inp -348.5620131 OK ( 15.43 sec) O-ROKS.inp -316.09952 OK ( 0.11 sec) O2-ROKS.inp -641.5694794 OK ( 1.80 sec) NO2-ROKS.inp -746.4119576 OK ( 1.59 sec) hf_z.inp -499.2811363 OK ( 0.68 sec) h2o_meta.inp -12.75886154 OK ( 7.98 sec) H2O-PDDG.inp -327.8774772 OK ( 0.16 sec) b2h6_pm6.inp -191.2693215 OK ( 0.62 sec) ch2o_pm6.inp -440.2305129 OK ( 0.52 sec) hcn_pm6.inp -314.5286831 OK ( 0.51 sec) md.inp -233.396761 OK ( 3.61 sec) O2-ROKS-PM6.inp -580.1458878 OK ( 1.51 sec) hcl.inp -279.2212295 OK ( 8.86 sec) hcl_ot.inp -279.2247195 OK ( 30.23 sec) hcl_z.inp -279.2140302 OK ( 5.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-2-1 (136 of 308) done in 89.85 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-pol H2O-dimer-dangchang.inp -0.007071494644 OK ( 0.25 sec) H2OandI-dangchang.inp -2.649722647 OK ( 7.27 sec) deca_cg.inp -0.7108721183 OK ( 0.31 sec) deca_sc.inp -0.2527794713 OK ( 0.45 sec) ethanol_cg.inp -0.09237742877 OK ( 0.08 sec) ethanol_sc.inp -0.09237742877 OK ( 0.09 sec) nacl_cg.inp -160.3038542 OK ( 1.48 sec) nacl_sc.inp -160.3038542 OK ( 2.45 sec) quartz_cg.inp 11.09106256 OK ( 11.74 sec) quartz_sc.inp 11.09106257 OK ( 12.62 sec) flibe.inp -1.175120404 OK ( 0.19 sec) fli_small1.inp 1.310083444 OK ( 0.06 sec) fli_small2.inp -0.280532103 OK ( 0.06 sec) fli_small3.inp -0.2042610216 OK ( 0.05 sec) KCl.inp -24.17934865 OK ( 2.11 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-pol (137 of 308) done in 39.21 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pao-4 H2_dist_0.7_pao.inp -1.162990066 OK ( 28.95 sec) H2_dist_0.9_pao.inp -1.15369683 OK ( 21.62 sec) H2_dist_1.2_pao.inp -1.105593016 OK ( 13.59 sec) H2_dist_0.9_GP.inp -1.153605591 OK ( 0.62 sec) H2_dist_0.9_NN.inp -1.153602374 OK ( 2.77 sec) H2_dist_0.9_LAZY.inp -1.153510619 OK ( 0.63 sec) H2_GP_pot_checkforces.inp - OK ( 3.92 sec) H2_GP_overlap_checkforces.inp - OK ( 3.48 sec) H2_GP_r12_checkforces.inp - OK ( 4.04 sec) H2_LAZY_checkforces.inp - OK ( 4.56 sec) H2_NN_r12_checkforces.inp - OK ( 5.48 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pao-4 (138 of 308) done in 89.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-1 Ar.inp -21.04944231 OK ( 2.80 sec) NO2_lsd.inp -41.80953287 OK ( 5.67 sec) Ar-2.inp -21.04944231 OK ( 3.14 sec) Ar-3.inp -21.04610872 OK ( 3.10 sec) H2O_tddfpt.inp - OK ( 28.12 sec) H2O-tddfpt-saop.inp -17.25120087 OK ( 82.28 sec) Ar-4.inp -21.0235417 OK ( 6.75 sec) Ar-5.inp -20.99356123 OK ( 5.88 sec) pyridine.inp -57.88808977 OK ( 7.00 sec) Ar-12.inp -20.98454527 OK ( 4.92 sec) Ar-6.inp -63.10192148 OK ( 5.36 sec) Ar-7.inp -63.10192148 OK ( 4.64 sec) Ar-8.inp -63.10192148 OK ( 5.12 sec) Ar-9.inp -63.29915444 OK ( 4.24 sec) Ar-10.inp -63.29916456 OK ( 3.74 sec) Ar-11.inp -63.29916456 OK ( 3.61 sec) Ar-13.inp -21.1988777 OK ( 4.32 sec) K2.inp -0.3765297932 OK ( 3.70 sec) H2.inp -1.06345575 OK ( 2.72 sec) H2O-geoopt.inp -17.15265559 OK ( 6.52 sec) H2O-fixed.inp -17.15247383 OK ( 4.24 sec) h2o_dip_berry.inp 2.91646301 OK ( 6.52 sec) h2o_dip_iso.inp 2.88539751 OK ( 5.91 sec) H2-inpp.inp - OK ( 2.37 sec) vdW_PP_GRIMME.inp -0.002910714182 OK ( 3.33 sec) core_pp_1.inp -17.06757317 OK ( 3.08 sec) core_pp_2.inp -16.52445511 OK ( 4.42 sec) vdW_PP_GRIMME_p1.inp -0.001365184193 OK ( 2.96 sec) vdW_PP_GRIMME_p2.inp -0.03685997321 OK ( 3.42 sec) Ar-fine-1.inp -21.10344502 OK ( 2.93 sec) H2O-none.inp -17.64549062 OK ( 2.77 sec) H2O-noheader.inp -17.64549062 OK ( 2.91 sec) h4.t1.inp -2.092710011 OK ( 2.39 sec) h4.t2.inp -1.169085773 OK ( 2.75 sec) h4.t3.inp -2.027288092 OK ( 2.44 sec) h4.t4.inp 2.205453342 OK ( 2.31 sec) h4.t5.inp -2.092710011 OK ( 2.41 sec) h2.t1.inp -1.136675562 OK ( 5.96 sec) h2.t2.inp -1.136675562 OK ( 5.18 sec) Li2-0-SCF-PBE.inp -3.497947795 OK ( 10.12 sec) Li2-1-nSCF-EV.inp -3.564447116 OK ( 3.56 sec) Li2-2-nSCF-EV93.inp -3.888849127 OK ( 3.53 sec) Li2-3-nSCF-EV93.inp 0.05449668078 OK ( 3.49 sec) Li2-4-nSCF-EV93.inp -0.1289939049 OK ( 3.57 sec) Ne_debug.inp -34.3345711 OK ( 5.19 sec) ghost_md.inp - OK ( 2.86 sec) hf.inp -19.51410572 OK ( 7.86 sec) He_PBE.inp -1.143985245 OK ( 3.15 sec) h2q.inp -0.7616221059 OK ( 1.95 sec) moldip_voronoi.inp -41.88176215 OK ( 10.34 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-1 (139 of 308) done in 317.57 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-cdft HeH-water-noconstraint.inp -2.953328489 OK ( 3.94 sec) HeH-water-cdft-state-1.inp - OK ( 6.75 sec) HeH-water-cdft-state-2.inp - OK ( 4.73 sec) HeH-water-mixed-cdft-1.inp 0.3189407584 OK ( 1.68 sec) HeH-water-mixed-cdft-2.inp 0.3189407584 OK ( 3.28 sec) HeH-water-mixed-cdft-3.inp -2.564762048 OK ( 4.85 sec) HeH-water-mixed-cdft-4.inp -2.564762048 OK ( 8.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-cdft (140 of 308) done in 33.89 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-1-1 Ar_periodic.inp -21.07466725 OK ( 5.74 sec) Ar_mixed_periodic_aa_planar.inp -21.07466726 OK ( 3.26 sec) Ar_mixed_cuboidal.inp -21.07447023 OK ( 5.32 sec) Ar_mixed_cylindrical.inp -21.0744717 OK ( 5.32 sec) Ar_neumann_x_periodic_yz.inp -21.07468629 OK ( 1.15 sec) Ar_neumann_z_periodic_xy.inp -21.07468629 OK ( 1.22 sec) Ar_neumann_yz_periodic_x_dirichlet_xaacyl.inp -21.0743883 OK ( 1.91 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-1-1 (141 of 308) done in 23.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-15 metadyn1.inp -0.004656729457 OK ( 0.55 sec) metadyn2.inp -0.001467269462 OK ( 0.39 sec) metadyn3.inp -0.004655413968 OK ( 0.40 sec) metadyn4.inp -0.004664340983 OK ( 0.41 sec) metadyn5.inp 0.002608156579 OK ( 0.33 sec) metadyn6.inp -0.0001905990685 OK ( 0.33 sec) metadyn7.inp -0.0003393490556 OK ( 0.39 sec) metadyn8.inp 0.009809400932 OK ( 0.34 sec) fixed_points.inp 17.20019987 OK ( 0.05 sec) mtd_test0.inp -0.007528444529 OK ( 5.53 sec) mtd_test0_hill.inp -0.008277939535 OK ( 6.00 sec) mtd_test0_cuthill.inp -0.00876148635 OK ( 6.13 sec) mtd_test0_hillslow.inp -0.009752719333 OK ( 5.58 sec) mtd_test0_cuthillslow.inp -0.009807947449 OK ( 5.56 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-15 (142 of 308) done in 31.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-3-4 SiO2_lr_quad.inp -80.52738667 OK ( 13.26 sec) Al2O3.inp -202.4557038 OK ( 21.58 sec) gly_noangvel.inp -49.65419017 OK ( 10.86 sec) Co_complex.inp -134.129934 OK ( 9.08 sec) N3_rp_md.inp -270.16556 OK ( 37.98 sec) N3_dp_md.inp -270.1656937 OK ( 20.83 sec) N3_rp_dp_md.inp -270.165613 OK ( 28.39 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-3-4 (143 of 308) done in 141.99 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gw G0W0_H2O_PBE0.inp -17.09219981 OK ( 12.94 sec) G0W0_H2O_PBE0_ADMM.inp -17.09481902 OK ( 5.09 sec) evGW_H2O_PBE.inp -17.05243767 OK ( 2.83 sec) evGW_H2O_PBE_Fermi_level_offset.inp -17.10220386 OK ( 6.87 sec) evGW_OH_PBE.inp -16.41492052 OK ( 8.26 sec) evGW_H2O_PBE_RI_HFX.inp -13.11247419 OK ( 2.41 sec) G0W0_H2O_PBE_periodic.inp -17.14484312 OK ( 34.54 sec) G0W0_H2O_PBE_pade.inp 16.221 OK ( 2.37 sec) evGW_OH_PBE_svd.inp -16.41492052 OK ( 4.62 sec) evGW_H2O_PBE_RI_HFX_svd.inp -13.11247419 OK ( 3.18 sec) scGW0_H2O_PBE.inp -17.1184412 OK ( 2.73 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gw (144 of 308) done in 85.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-4 he-gapw-1.inp 100.307 OK ( 1.98 sec) h2o-gapw-1.inp 458.213 OK ( 5.75 sec) ch4-gapw-1.inp 332.896 OK ( 5.50 sec) o2-gapw-uks-1.inp 754.575 OK ( 15.39 sec) he-gapw-no-soft-1.inp 8.07283e-07 OK ( 1.26 sec) c2h2_list-1.inp 287.924 OK ( 7.24 sec) no_list-1.inp 539.191 OK ( 14.68 sec) h2o-no2-selected-states-1.inp 431.547 OK ( 21.10 sec) h2o-no2-selected-states-2.inp 323.211 OK ( 17.12 sec) w2_3-selected-states-1.inp 364.094 OK ( 10.96 sec) w2_3-selected-states-2.inp 1698.09 OK ( 2.81 sec) ch4-gapw-restart-1.inp 332.896 OK ( 4.98 sec) o2-gapw-uks-restart-1.inp 754.53 OK ( 20.86 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-4 (145 of 308) done in 129.63 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-1 H2O.inp -17.13993294 OK ( 3.67 sec) H2O-print.inp -17.13993294 OK ( 7.06 sec) H2O-OT-1.inp -17.13993289 OK ( 3.49 sec) H2O-OT-2.inp -17.13993271 OK ( 1.90 sec) H2O-OT-3.inp -17.14010565 OK ( 5.48 sec) H2O-OT-4.inp -17.13983664 OK ( 1.08 sec) H2O-OT-5.inp -17.1402812 OK ( 0.72 sec) H2O-OT-6.inp -17.14023441 OK ( 3.93 sec) H2-1.inp -0.8143492894 OK ( 2.20 sec) H2-2.inp -0.8055180833 OK ( 1.62 sec) H2-3.inp -0.8189345848 OK ( 2.00 sec) Ar-14.inp -20.95260104 OK ( 0.43 sec) Ar-15.inp -20.94915329 OK ( 0.61 sec) Ar-16.inp -20.95260104 OK ( 0.40 sec) Ar-17.inp -20.94915311 OK ( 0.42 sec) Ar-18.inp -20.95260104 OK ( 0.35 sec) Ar-19.inp -20.94915329 OK ( 0.54 sec) Ar-20.inp -20.95260104 OK ( 0.40 sec) Ar-21.inp -20.9491533 OK ( 0.52 sec) H2O-7.inp -16.61131961 OK ( 0.55 sec) H2O-8.inp -16.81098264 OK ( 3.80 sec) H2O-9.inp -16.81101028 OK ( 1.43 sec) H2O-10.inp -16.81101155 OK ( 1.77 sec) H2O-OT-ASPC-1.inp -17.13993295 OK ( 4.48 sec) H2O-OT-ASPC-2.inp -17.13994191 OK ( 2.87 sec) H2O-OT-ASPC-3.inp -17.13994199 OK ( 3.66 sec) H2O-OT-ASPC-4.inp -17.13994198 OK ( 3.72 sec) H2O-OT-ASPC-5.inp -17.13993069 OK ( 2.32 sec) H2O-OT-ASPC-6.inp -17.13941008 OK ( 2.11 sec) H2O-bs_input.inp -17.13993294 OK ( 1.46 sec) H2O-broyden-1.inp -17.16150836 OK ( 3.94 sec) H2O-broyden-2.inp -17.16049548 OK ( 3.75 sec) H2O-inverse_up.inp -17.14017488 OK ( 3.05 sec) H2O-magnetic.inp - OK ( 1.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-1 (146 of 308) done in 77.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-1 H2O-NMR-1.inp 60.5916 OK ( 8.37 sec) H2O-NMR-1_rst.inp 60.5916 OK ( 3.22 sec) H2O-NMR-2.inp 60.5387 OK ( 6.86 sec) H2O-NMR-3.inp 60.4205 OK ( 6.41 sec) H2O-NMR-4.inp 75.1661 OK ( 2.44 sec) H2O-NMR-5.inp 60.5387 OK ( 6.03 sec) H2O-NMR-6.inp 60.5387 OK ( 6.06 sec) H2O-NMR-7.inp 60.5916 OK ( 6.21 sec) H2O-NMR-8.inp 60.5387 OK ( 6.30 sec) H2O-NMR-9.inp 60.4205 OK ( 4.77 sec) H2O-NMR-10.inp 60.5916 OK ( 5.46 sec) H2O-NMR-11.inp 60.5387 OK ( 7.56 sec) H2O-NMR-12.inp 60.6583 OK ( 5.82 sec) H2O-NMR-1-postene.inp 60.5916 OK ( 5.84 sec) H2O-NMR-1-postgeo.inp 64.1761 OK ( 21.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-1 (147 of 308) done in 102.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dft-vdw-corr-2 dftd3_t4.inp -0.0229073561 OK ( 2.19 sec) dftd3_t5.inp -0.0001209522682 OK ( 1.39 sec) dftd3_t6.inp -84.2986351 OK ( 3.61 sec) dftd3_t7.inp -84.2986245 OK ( 3.05 sec) dftd3_t8.inp -0.00115782786 OK ( 2.99 sec) dftd3_t9.inp -0.001157726418 OK ( 1.13 sec) dftd3_t10.inp -0.001172963258 OK ( 1.11 sec) dftd3_t11.inp -84.29864001 OK ( 2.52 sec) dftd3_t12.inp -0.001172963258 OK ( 1.24 sec) dftd3_t13.inp -0.0004503705683 OK ( 0.52 sec) dftd3_t14.inp -0.0002234912301 OK ( 0.49 sec) dftd3_t15.inp -0.0002234912301 OK ( 0.48 sec) dftd3_t16.inp -0.02423607727 OK ( 1.41 sec) argon-vdW-DF1.inp -85.04054535 OK ( 2.08 sec) argon-vdW-DF2.inp -85.20254545 OK ( 1.84 sec) argon-vdW-DF-cx.inp -84.54205188 OK ( 1.21 sec) argon-vdW-DF1-C09.inp -84.50117958 OK ( 1.16 sec) argon-vdW-DF-optB88.inp -84.83650261 OK ( 1.63 sec) argon-vdW-DF-optPBE.inp -84.83934532 OK ( 1.73 sec) argon-vdW-DF2-b86r.inp -84.62927315 OK ( 1.10 sec) argon-vdW-DF-cx0p.inp -42.30332493 OK ( 3.71 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dft-vdw-corr-2 (148 of 308) done in 36.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-lrigpw H2He_tz2p_lri.inp -3.855057313 OK ( 4.39 sec) H2_tz2p_lri_diag.inp -1.057769084 OK ( 1.54 sec) H2_tz2p_lri_ot.inp -1.102638482 OK ( 1.64 sec) O2_opt_lribas.inp 0.0001055025 OK ( 3.51 sec) O2_opt_lribas_contract.inp 0.010713267 OK ( 2.59 sec) O2_debug_ints.inp - OK ( 1.88 sec) H2O_lri_stress.inp -17.14960221 OK ( 2.44 sec) H2O_lri_inv_autoselect.inp -17.14529622 OK ( 0.96 sec) H2O_lri_shg.inp -10.25090614 OK ( 2.50 sec) H2O_lri_molopt.inp -17.16069 OK ( 5.59 sec) H2O_lri_ppl.inp 0.00096169 OK ( 3.35 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-lrigpw (149 of 308) done in 30.39 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-5 JAC.inp -123.3535437 OK ( 9.03 sec) JAC_us.inp -123.3028415 OK ( 8.80 sec) JAC_gen.inp -125.3316819 OK ( 7.73 sec) arginine.inp 0.1094507244 OK ( 0.31 sec) arginine0.inp 0.1152673853 OK ( 0.30 sec) arginine_crossC.inp 0.1152673853 OK ( 0.34 sec) water_reord.inp 0.001837009433 OK ( 0.77 sec) phenobenz.inp 0.2187388483 OK ( 0.46 sec) liquid.inp -85.77479499 OK ( 1.44 sec) wat125.inp -2.014827862 OK ( 0.46 sec) wat125_Tanneal.inp 125.766658 OK ( 0.42 sec) wat125_Tanneal_restart.inp 443.013117 OK ( 0.49 sec) argon_GENPOT.inp -0.2112299542 OK ( 0.68 sec) H2O-1-GENPOT.inp -0.0001707547128 OK ( 0.20 sec) H2O-1-GENPOT-2.inp -0.0001707547128 OK ( 0.21 sec) argon_GENPOT_fcc-ql.inp 0.7372533149 OK ( 0.31 sec) H2OFe-5_75.inp -4.640857361 OK ( 0.80 sec) acn-2.inp - OK ( 1.01 sec) H2OFe-5_75-2.inp - OK ( 0.50 sec) I3.inp 13.03987398 OK ( 0.24 sec) water_tip4p.inp -0.01113905294 OK ( 1.39 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-5 (150 of 308) done in 35.89 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest H2O-MNDO.inp -351.4106285 OK ( 0.83 sec) c2h4.inp -311.7837339 OK ( 0.71 sec) ch2o.inp -475.5869878 OK ( 0.26 sec) ch4.inp -180.0547149 OK ( 0.16 sec) ch4-restart.inp -180.0547149 OK ( 0.11 sec) h2o.inp -348.5620132 OK ( 0.55 sec) h2o_lsd.inp -348.5620132 OK ( 0.76 sec) h2op.inp -325.3545797 OK ( 0.68 sec) hcn.inp -346.4968612 OK ( 0.78 sec) hf.inp -499.9850666 OK ( 0.63 sec) nh4.inp -256.9896545 OK ( 0.39 sec) st.inp -2068.332961 OK ( 3.70 sec) ch4-ot.inp -180.0538543 OK ( 1.12 sec) h2o_lsd-ot.inp -348.5620131 OK ( 17.86 sec) O-ROKS.inp -316.09952 OK ( 0.12 sec) O2-ROKS.inp -641.5694794 OK ( 1.33 sec) NO2-ROKS.inp -746.4119575 OK ( 1.73 sec) c2h4_rm1.inp -306.7650672 OK ( 0.13 sec) h2op_2.inp -329.2584342 OK ( 2.40 sec) h2po4.inp -2630.346133 OK ( 13.51 sec) geom.inp -5484.981154 OK ( 10.99 sec) b2h6_pm6.inp -191.2693215 OK ( 0.32 sec) ch2o_pm6.inp -440.2305129 OK ( 0.27 sec) hcn_pm6.inp -314.5286831 OK ( 0.30 sec) H2O-MNDOD.inp -351.4106285 OK ( 0.52 sec) hcl.inp -277.9825332 OK ( 0.84 sec) brcl.inp -421.7043924 OK ( 0.90 sec) sih_x.inp -96.26092844 OK ( 0.40 sec) sih_y.inp -96.26092844 OK ( 0.18 sec) tio.inp -349.2495412 OK ( 0.77 sec) tio_noheader.inp -349.2495412 OK ( 0.33 sec) H2O-MNDO-si.inp -351.4106285 OK ( 0.14 sec) H2O-MNDO-si-nc.inp -351.4106285 OK ( 0.13 sec) h2o_gks.inp -312.5023836 OK ( 0.44 sec) h2o_gks_p.inp -312.5025523 OK ( 2.81 sec) h2o_gks_e.inp -312.2850627 OK ( 1.82 sec) ice-ewald-mol.inp -2502.02062 OK ( 0.88 sec) ice-ewald-nomol.inp -2502.02062 OK ( 1.00 sec) ice-ewald-r_cut.inp -2502.018523 OK ( 0.72 sec) dimer_atprop.inp -697.0821151 OK ( 4.77 sec) h2o_vib.inp 1922.908914 OK ( 4.01 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest (151 of 308) done in 80.30 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-6 NaCl_fe.inp 1.270033791 OK ( 1.44 sec) water_3_ddist.inp 0.01243314906 OK ( 0.66 sec) JAC_distr.inp -123.3535437 OK ( 11.89 sec) H2O-32_PME_distr.inp -0.6115441813 OK ( 0.41 sec) cf_genpot.inp -0.4377479285 OK ( 0.19 sec) Si_tersoff_rcut.inp -4.410687231 OK ( 0.84 sec) Si_tersoff.inp -4.410687231 OK ( 0.46 sec) Si_tersoff_2.inp -1.687751308 OK ( 2.85 sec) Si_tersoff_3.inp -7.597279448 OK ( 0.51 sec) C_tersoff.inp -97.15456117 OK ( 0.25 sec) SiH_tersoff.inp -3.433439655 OK ( 0.14 sec) ethene_colv1_g.inp 0.006465626681 OK ( 0.86 sec) ethene_colv2_g.inp 0.01767438685 OK ( 0.90 sec) nh3-meta-1_g.inp 0.1103559725 OK ( 0.74 sec) water_3_ddist_g.inp 0.01243314906 OK ( 0.66 sec) water_3_dist_g.inp -0.000146090953 OK ( 0.67 sec) water_3_dist_centers.inp 0.0001236953569 OK ( 0.67 sec) water_3_dist_centers2.inp 0.00111776817 OK ( 0.72 sec) water_3_dist_centers3.inp 0.00396688629 OK ( 0.79 sec) cubane_15.inp 0.1143720633 OK ( 0.47 sec) cubane_0.inp 0.1143720633 OK ( 0.43 sec) cf_genpot_debug.inp - OK ( 0.23 sec) uo2_buckmorse_nve.inp -50.76838906 OK ( 1.10 sec) water_3_dist_xyz.inp 0.0003678361904 OK ( 0.64 sec) argon_ext.inp 0.01844193736 OK ( 0.50 sec) extern_pot-test-01.inp -2.373498312 OK ( 0.17 sec) extern_pot-test-02.inp -2.373498312 OK ( 0.16 sec) extern_pot-test-03.inp -2.373498312 OK ( 0.13 sec) siepmann_sprik_top.inp -0.01384878753 OK ( 0.50 sec) siepmann_sprik_fcc.inp -0.005610226234 OK ( 0.31 sec) siepmann_sprik_OH.inp -0.07573957237 OK ( 0.36 sec) siepmann_sprik_H3O.inp -0.05598291509 OK ( 0.38 sec) siepmann_sprik_O.inp -0.05762036807 OK ( 0.37 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-6 (152 of 308) done in 31.38 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-epr-1 NO2-EPR-1.inp -0.0012817 OK ( 22.96 sec) NO2-EPR-2.inp -0.00142773 OK ( 14.99 sec) NO2-EPR-3.inp -0.00166564 OK ( 17.63 sec) NO2-EPR-keys-1.inp -0.00130768 OK ( 12.30 sec) H2Om.inp -75.90112324 OK ( 8.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-epr-1 (153 of 308) done in 75.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hybrid-4 H2_PW_HFX.inp -0.7221763379 OK ( 1.40 sec) CH4-PBE0_TC.inp -7.943922074 OK ( 4.40 sec) CH3-PBE0_TC.inp -7.343518038 OK ( 4.45 sec) CH3-PBE0_TC_LRC.inp -7.35848767 OK ( 6.13 sec) CH4-PBE0_TC_LRC.inp -7.960998212 OK ( 4.63 sec) farming-1.inp - OK ( 7.90 sec) Ne_hybrid-rcam-b3lyp_tc.inp -128.8719672 OK ( 3.32 sec) Ne-periodic-shortrange.inp -772.9818464 OK ( 5.45 sec) wB97X-V.inp -1.110989886 OK ( 3.85 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hybrid-4 (154 of 308) done in 41.54 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mom-2 h2o_pbe0_admm-none_gs.inp -17.24968568 OK ( 8.39 sec) h2o_pbe0_admm-none_mom_s1.inp -16.94939354 OK ( 4.42 sec) h2o_pbe0_admm-none_mom_s2.inp -16.86211843 OK ( 6.23 sec) h2o_pbe0_admm-none_t1.inp -16.96838171 OK ( 12.29 sec) h2o_pbe0_admm-none_mom_t2.inp -16.87134032 OK ( 7.71 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mom-2 (155 of 308) done in 39.04 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-1-2 Ar_mixed_periodic_planar.inp -21.07466878 OK ( 4.94 sec) Ar_mixed_periodic_cuboidal.inp -21.07467014 OK ( 3.71 sec) Ar_mixed_periodic_cylindrical.inp -21.07466822 OK ( 5.04 sec) Ar_mixed_periodic_cylindrical_yaa_zaa.inp -21.07438626 OK ( 0.96 sec) Ar_neumann.inp -21.07453252 OK ( 5.89 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-1-2 (156 of 308) done in 20.55 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-block H2-block-01.inp -5.925851044 OK ( 9.38 sec) H2-block-02.inp -5.925851044 OK ( 7.62 sec) H2-block-03.inp -5.925851044 OK ( 7.36 sec) H2-block-04.inp -5.925851044 OK ( 7.81 sec) H2-block-05.inp -6.057724554 OK ( 1.99 sec) H2-block-06.inp -5.799431944 OK ( 13.32 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-block (157 of 308) done in 47.48 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kind ch2o_1.inp -22.56644339 OK ( 3.40 sec) ch2o_2.inp -22.56644339 OK ( 0.91 sec) ch2o_3.inp -59.93603129 OK ( 3.63 sec) ch2o_4.inp -59.93603129 OK ( 0.95 sec) ch2o_5.inp -22.56644339 OK ( 0.92 sec) ch2o_6.inp -59.93603129 OK ( 0.69 sec) ch2o_7.inp -22.56644339 OK ( 0.94 sec) ch2o_8.inp -22.56644339 OK ( 0.79 sec) ch2o_9.inp -22.56644339 OK ( 0.71 sec) H2_upf.inp -1.135018649 OK ( 6.23 sec) H2O_upf.inp -17.11482906 OK ( 12.21 sec) CH2O_upf.inp -22.74203961 OK ( 14.18 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kind (158 of 308) done in 45.54 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-slab hbn3_1h2o_ff.inp 7.74580826 OK ( 30.71 sec) hbn3_1h2o_ff_pyz.inp 29.6955615 OK ( 13.66 sec) hbn3_1h2o_dipcor_ff.inp 13.98211673 OK ( 16.32 sec) hbn3_1h2o_dipcor_ff_pyz.inp 31.14758046 OK ( 15.16 sec) hbn3_1h2o_ff_pyz_2dps.inp 29.86482812 OK ( 13.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-slab (159 of 308) done in 89.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-3 CH4-BP-NONE_OT_OFF.inp -8.077121362 OK ( 13.14 sec) CH4-BP-CAUCHY_SUBSPACE.inp -8.078590575 OK ( 10.08 sec) CH4-BP-CAUCHY_SUBSPACE_OT_OFF.inp -8.079211851 OK ( 10.35 sec) CH4-BP-CAUCHY.inp -8.078590575 OK ( 13.32 sec) CH4-BP-CAUCHY_OT_OFF.inp -8.079211851 OK ( 8.38 sec) H2+-BLOCKED-PURIFY-OFF.inp -0.4579564755 OK ( 13.66 sec) H2+-BLOCKED-PURIFY-FULL.inp -0.4952900335 OK ( 11.19 sec) admm_dbcsr_thread_dist.inp -217.9258338 OK ( 16.81 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-3 (160 of 308) done in 96.93 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw-3 CO.inp -113.2755519 OK ( 9.83 sec) CO_xastpxhh.inp -103.602119 OK ( 31.40 sec) CO_xastpval.inp -113.2755519 OK ( 2.40 sec) CO_xastpxhh_loclist.inp -89.94440214 OK ( 4.46 sec) CO_xes_core1homo0.inp -112.7741615 OK ( 7.06 sec) CO_xes_core0.5.inp -103.5126689 OK ( 17.18 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw-3 (161 of 308) done in 72.34 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-5 si8_pmix.inp -31.29234301 OK ( 4.25 sec) si8_kerker.inp -31.15224295 OK ( 2.57 sec) si8_pulay.inp -31.16058546 OK ( 4.36 sec) si8_broy.inp -31.14863008 OK ( 3.98 sec) si8_pulay_md.inp -31.16216175 OK ( 20.23 sec) si8_pulay_skip.inp -31.16145405 OK ( 9.35 sec) si8_pulay_reduce.inp -31.16058546 OK ( 5.98 sec) si8_pulay_restore.inp -31.16058546 OK ( 5.07 sec) si8_pulay_inverse.inp -31.16058546 OK ( 4.00 sec) si8_pulay_inv_dbcsr.inp -31.16058546 OK ( 5.57 sec) si8_pulay_off.inp -33.01431208 OK ( 4.94 sec) si8_pmix_nosmear_mocubes.inp -31.18760297 OK ( 4.93 sec) si8_pulay_mocubes.inp -31.16058546 OK ( 3.70 sec) si7c_kerker_test4.inp -32.89224024 OK ( 4.46 sec) si7c_kerker_test4_nopmix.inp -32.96309487 OK ( 3.64 sec) si7c_pulay_gapw.inp -32.83223838 OK ( 3.81 sec) si7c_broy_gapw.inp -32.75458171 OK ( 4.57 sec) si7c_broy_gapw_a04_atomic.inp -32.8400475 OK ( 5.81 sec) si7c_broy_gapw_a04_restart.inp -32.70494374 OK ( 1.26 sec) si7c_broy_gapw_a04_nopmix.inp -32.84202169 OK ( 5.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-5 (162 of 308) done in 108.02 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-2-3 H2O_mixed_periodic_cuboidal.inp -17.23631232 OK ( 28.04 sec) H2O_mixed_periodic_cylindrical.inp -17.321934 OK ( 8.60 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ps-implicit-2-3 (163 of 308) done in 36.64 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-1 CH3-BP-MO_DIAG.inp -7.369362463 OK ( 22.26 sec) CH3-BP-MO_NO_DIAG.inp -7.369362463 OK ( 18.18 sec) CH3-BP-NONE.inp -7.367849869 OK ( 19.50 sec) CH3-BP-NONE_OT_OFF.inp -7.398047942 OK ( 14.40 sec) CH3-BP-NO_CORR_GPW.inp -7.403396367 OK ( 10.69 sec) CH3-BP-NO_CORR_GAPW.inp -38.83705343 OK ( 19.81 sec) H2O-admm-emd.inp -16.76431181 OK ( 14.52 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-1 (164 of 308) done in 119.37 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-5-vib wat_freq.inp 1736.710173 OK ( 0.56 sec) wat_freq_norot.inp 1736.710173 OK ( 0.16 sec) wat_freq_freeze.inp -37.593284 OK ( 0.14 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 ( 0.13 sec) ethene-vib-mode-sel-int.inp 57.938395 OK ( 0.47 sec) N3dye_geoopt.inp 0.5616272352 OK ( 23.21 sec) N3dye_vib_bfgs.inp 1503.831898 OK ( 2.68 sec) N3dye_vib_bfgs2.inp 1721.151821 OK ( 1.14 sec) N3dye_vib_inv_atoms.inp 1434.154489 OK ( 1.24 sec) N3dye_vib_restart_vec3.inp 1720.504985 OK ( 1.08 sec) N3dye_vib_restart_vec2.inp 1434.156631 OK ( 0.30 sec) N3dye_vib_restart_vec.inp 1720.504999 OK ( 1.06 sec) N3dye_vib_restart_vec4.inp 1720.506967 OK ( 0.32 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-5-vib (165 of 308) done in 32.74 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-2 CH3-BP-CAUCHY_SUBSPACE.inp -7.369362463 OK ( 11.61 sec) CH3-BP-CAUCHY_SUBSPACE_OT_OFF.inp -7.400820804 OK ( 6.24 sec) CH3-BP-CAUCHY.inp -7.369362463 OK ( 5.88 sec) CH3-BP-CAUCHY_OT_OFF.inp -7.400820804 OK ( 6.08 sec) CH4-BP-MO_DIAG.inp -8.078590575 OK ( 5.84 sec) CH4-BP-MO_NO_DIAG.inp -8.078590575 OK ( 3.79 sec) CH4-BP-NONE.inp -8.076307589 OK ( 3.95 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-2 (166 of 308) done in 43.39 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-1 almo-x.inp -137.6531229 OK ( 7.01 sec) almo-guess.inp -137.6530429 OK ( 5.92 sec) almo-scf.inp -137.6522141 OK ( 6.89 sec) almo-d.inp -85.96394479 OK ( 20.16 sec) almo-fullx.inp -137.6538995 OK ( 5.19 sec) almo-fullx-then-scf.inp -137.6530434 OK ( 6.64 sec) almo-then-wannier.inp -137.653091 OK ( 7.34 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-1 (167 of 308) done in 59.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-dm CH3-BP-McWeeny.inp -7.369362455 OK ( 21.11 sec) CH3-BP-NONE_DM.inp -7.367849869 OK ( 6.16 sec) CH3-BP-NONE_DM_OT_OFF.inp -7.398047871 OK ( 6.33 sec) CH4-BP-NONE_DM.inp -8.076307589 OK ( 6.18 sec) CH4-BP-NONE_DM_OT_OFF.inp -8.077121354 OK ( 4.13 sec) 2H2O-BLOCKED-NONE_DM.inp -34.07703449 OK ( 6.04 sec) H2+-BLOCKED-NONE_DM.inp -0.4579564755 OK ( 3.89 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-admm-dm (168 of 308) done in 53.84 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dm-ls-scf-3 H2O-32-dftb-ls-7.inp -65.15650877 OK ( 4.91 sec) H2O-32-dftb-ls-8.inp -65.15650905 OK ( 7.02 sec) H2O-32-dftb-trs4-dyn.inp -32.57418613 OK ( 4.48 sec) H2_curvy-1.inp -27.80868729 OK ( 4.33 sec) H2_curvy-2.inp -27.80868729 OK ( 6.17 sec) H2_curvy-3.inp -27.80868729 OK ( 2.86 sec) H2O-chebyshev-01.inp -32.57418728 OK ( 9.06 sec) H2O-ewindow-01.inp -17.17845907 OK ( 10.93 sec) H2O-dft-ecube.inp -51.49612315 OK ( 11.04 sec) H2O-dipole.inp 0.48621123 OK ( 3.66 sec) H2O-restart-write.inp -51.49612315 OK ( 4.10 sec) H2O-restart-read.inp -51.49612342 OK ( 1.70 sec) H2O-restart-read-curvy.inp -51.49612407 OK ( 2.65 sec) H2O-curvy-prop.inp -17.16392679 OK ( 4.70 sec) H2O-dftb-tc2-1.inp -65.15650935 OK ( 1.45 sec) H2O-dftb-tc2-2.inp -65.15650935 OK ( 1.22 sec) ch4_DIIS-TRS4.inp -7.995026751 OK ( 1.94 sec) cho_DIIS-TRS4.inp -22.13702802 OK ( 5.33 sec) C_TRS4.inp -5.308658401 OK ( 24.94 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dm-ls-scf-3 (169 of 308) done in 112.48 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-2 N3-1.inp -29.59821176 OK ( 2.76 sec) N3-2.inp -29.65932125 OK ( 4.60 sec) N3-3.inp -29.49104041 OK ( 2.88 sec) N3-4.inp -29.21393267 OK ( 3.11 sec) N3-5.inp -29.50636857 OK ( 3.96 sec) N3-6.inp -29.47155901 OK ( 3.36 sec) N3-7.inp -29.34245996 OK ( 2.42 sec) N3-8.inp -27.49588881 OK ( 3.19 sec) N3-9.inp -29.51855238 OK ( 1.58 sec) N3-10.inp -29.76885497 OK ( 1.25 sec) H2O-sic-ad-1.inp -16.09479367 OK ( 3.00 sec) H2O-sic-ad-2.inp -16.19211476 OK ( 2.63 sec) H-1.inp -0.4874782293 OK ( 1.31 sec) H-2.inp -0.4874758872 OK ( 0.48 sec) H2O-1.inp -15.4223921 OK ( 0.49 sec) H2O.inp -17.16150637 OK ( 3.00 sec) H2O-dist-1.inp -34.28553811 OK ( 2.16 sec) H2O-dist-2.inp -34.28553811 OK ( 0.71 sec) H2O-dist-3.inp -34.28553811 OK ( 0.58 sec) H2O-dist-4.inp -34.28553811 OK ( 0.51 sec) H2O-dist-8.inp -33.4701239 OK ( 0.80 sec) H2_trip.inp -0.7161956351 OK ( 1.71 sec) C-sic-1.inp -5.252602348 OK ( 3.91 sec) C-sic-2.inp -5.284206206 OK ( 1.70 sec) C_ot.inp -5.337464545 OK ( 2.05 sec) C_fermi.inp -5.341092846 OK ( 0.70 sec) Al_fermi.inp -8.172968387 OK ( 4.50 sec) H2O-plan-2.inp - OK ( 3.70 sec) H2O-plan-3.inp - OK ( 5.50 sec) H2O-broy.inp -15.92280593 OK ( 1.10 sec) H2O-dist-17.inp -33.4701239 OK ( 0.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-2 (170 of 308) done in 69.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-polar h2o_LRraman.inp 0.006179870499 OK ( 2.31 sec) h2o_LRraman_loc.inp 0.009267643345 OK ( 6.47 sec) h2o_LRraman_noort.inp 0.02021511224 OK ( 1.56 sec) H2O_md_polar.inp 0.6195365196 OK ( 16.73 sec) xTB_LRraman.inp 0.8073529938 OK ( 0.96 sec) xTB_LRraman_loc.inp 0.8073529938 OK ( 0.58 sec) h2o_LRraman_LRI.inp 0.004283514399 OK ( 3.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-polar (171 of 308) done in 32.23 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dcdr h2o_apt.inp -0.879586 OK ( 7.82 sec) h2o_apt_loc.inp -0.879586 OK ( 8.29 sec) h2o_apt_pbc.inp -0.938707 OK ( 8.70 sec) h2o_apt_pbc_loc.inp -0.93877 OK ( 7.73 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dcdr (172 of 308) done in 32.54 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sparsity Ar-ref-1.inp -41.93881705 OK ( 5.54 sec) Ar-ref-2.inp -42.09263109 OK ( 3.78 sec) Ar-ref-3.inp -42.1148899 OK ( 7.83 sec) Ar-ref-4.inp -42.28547137 OK ( 11.67 sec) Ar-ref-5.inp -42.1148899 OK ( 6.35 sec) Ar-ref-6.inp -42.28547137 OK ( 6.77 sec) Ar-ref-7.inp -42.28547137 OK ( 5.19 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sparsity (173 of 308) done in 47.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-7-2 UO2-2x2x2-coord-scaled-2.inp -77.46109648 OK ( 0.42 sec) UO2-2x2x2-coord-scaled-3.inp -77.46109648 OK ( 0.23 sec) UO2-2x2x2-binary_restart-1.inp -77.45103639 OK ( 0.43 sec) UO2-2x2x2-binary_restart-2.inp -77.42681912 OK ( 0.52 sec) UO2-2x2x2-binary_restart-3.inp -77.40127266 OK ( 0.51 sec) UO2-2x2x2-binary_restart-4.inp -77.38419055 OK ( 0.50 sec) UO2-2x2x2-binary_restart-cs-1.inp -118.4960493 OK ( 0.57 sec) UO2-2x2x2-binary_restart-cs-2.inp -118.4668269 OK ( 0.61 sec) UO2-2x2x2-binary_restart-cs-3.inp -118.4366645 OK ( 0.76 sec) UO2-2x2x2-binary_restart-cs-4.inp -118.4199162 OK ( 0.76 sec) UO2-2x2x2-binary_restart-scaled-1.inp -77.45103642 OK ( 0.55 sec) UO2-2x2x2-binary_restart-scaled-2.inp -77.42681855 OK ( 0.60 sec) UO2-2x2x2-binary_restart-scaled-3.inp -77.4012713 OK ( 0.66 sec) UO2-2x2x2-binary_restart-scaled-4.inp -77.38418908 OK ( 0.73 sec) UO2-2x2x2-binary_restart-cs-scaled-1.inp -118.4960497 OK ( 0.56 sec) UO2-2x2x2-binary_restart-cs-scaled-2.inp -118.4668267 OK ( 0.60 sec) UO2-2x2x2-binary_restart-cs-scaled-3.inp -118.4366635 OK ( 0.65 sec) UO2-2x2x2-binary_restart-cs-scaled-4.inp -118.4199144 OK ( 0.61 sec) UO2-switch2binary_restart-1.inp -77.42630215 OK ( 0.62 sec) UO2-switch2binary_restart-2.inp -77.37944057 OK ( 0.69 sec) UO2-switch2binary_restart-3.inp -77.3721605 OK ( 0.78 sec) UO2-2x2x2-binary_restart-cs-5.inp -118.4211841 OK ( 0.68 sec) UO2-2x2x2-binary_restart-cs-6.inp -118.437601 OK ( 0.70 sec) UO2-2x2x2-binary_restart-cs-7.inp -118.4369699 OK ( 2.02 sec) UO2-2x2x2-binary_restart-cs-8.inp -118.4402982 OK ( 2.15 sec) UO2-2x2x2-non-harm-cs.inp -118.4712072 OK ( 1.70 sec) UO2-2x2x2-genpot_units.inp -77.46109643 OK ( 0.60 sec) UO2-2x2x2-binary_restart-npt-nve-1.inp -77.44736163 OK ( 0.48 sec) UO2-2x2x2-binary_restart-npt-nve-2.inp -77.42355055 OK ( 0.96 sec) UO2-2x2x2-binary_restart-npt-nve-cs-1.inp -118.4966764 OK ( 0.56 sec) UO2-2x2x2-binary_restart-npt-nve-cs-2.inp -118.468201 OK ( 2.13 sec) UO2-2x2x2-binary_restart-nve-npt-1.inp -77.45104347 OK ( 0.49 sec) UO2-2x2x2-binary_restart-nve-npt-2.inp -77.42293359 OK ( 1.03 sec) UO2-2x2x2-binary_restart-nve-npt-cs-1.inp -118.5083796 OK ( 0.62 sec) UO2-2x2x2-binary_restart-nve-npt-cs-2.inp -118.506726 OK ( 1.93 sec) UO2-2x2x2-cascade-1.inp -77.22332465 OK ( 2.52 sec) UO2-2x2x2-nocs2cs-nve-1.inp -77.45104347 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nve-2.inp -118.461799 OK ( 0.60 sec) UO2-2x2x2-nocs2cs-nve-3.inp -77.40035438 OK ( 0.53 sec) UO2-2x2x2-nocs2cs-nvt-1.inp -77.45103639 OK ( 0.57 sec) UO2-2x2x2-nocs2cs-nvt-2.inp -118.4630668 OK ( 0.55 sec) UO2-2x2x2-nocs2cs-nvt-3.inp -77.40215717 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-npt-1.inp -77.44736163 OK ( 0.62 sec) UO2-2x2x2-nocs2cs-npt-2.inp -118.468476 OK ( 0.61 sec) UO2-2x2x2-nocs2cs-npt-3.inp -77.40061412 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nvt2nve-1.inp -77.45103639 OK ( 0.52 sec) UO2-2x2x2-nocs2cs-nvt2nve-2.inp -118.4630674 OK ( 0.71 sec) UO2-2x2x2-nocs2cs-nvt2nve-3.inp -77.4021626 OK ( 0.65 sec) UO2-2x2x2-geo_opt-bfgs.inp -77.44841677 OK ( 0.75 sec) UO2-2x2x2-geo_opt-cg.inp -77.44841677 OK ( 0.37 sec) UO2-2x2x2-geo_opt-lbfgs.inp -77.44841677 OK ( 0.33 sec) UO2-2x2x2-cs-geo_opt-bfgs.inp -118.5301588 OK ( 1.61 sec) UO2-2x2x2-cs-geo_opt-cg.inp -118.5301588 OK ( 0.33 sec) UO2-2x2x2-cs-geo_opt-lbfgs.inp -118.5301588 OK ( 0.37 sec) UO2-4x4x4-fixd.inp -619.5881548 OK ( 0.94 sec) UO2-4x4x4-cs-fixd.inp 0.00841 OK ( 1.37 sec) UO2-4x4x4-cs-fixd-restart.inp 0.017655 OK ( 1.71 sec) UO2-4x4x4-cs-fixd-nvt.inp 0.041076 OK ( 1.98 sec) UO2-4x4x4-cs-fixd-npt.inp 0.045987 OK ( 1.03 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-7-2 (174 of 308) done in 48.76 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-6-2 si8_noort_broy_wc_jacobi_all.inp 121.055225 OK ( 7.00 sec) si8_noort_broy_wc_jacobi_ene2.inp 46.9885699 OK ( 5.55 sec) si8_noort_broy_wc_jacobi_ene1.inp 153.0248272 OK ( 4.85 sec) si8_noort_broy_wc_direct_ene.inp 555.1771782 OK ( 5.07 sec) si8_lsd_broy_stm.inp -30.92831595 OK ( 5.02 sec) si8_lsd_broy_wc_ene.inp 1440.465569 OK ( 4.60 sec) si8_lsd_broy_wc.inp 2032.378847 OK ( 7.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-6-2 (175 of 308) done in 39.40 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hybrid-3 CH3-hybrid-HSE06-lsd.inp -39.7849516 OK ( 7.69 sec) H2O-hybrid-b3lyp_shortcut.inp -76.3733894 OK ( 2.28 sec) H2O-hybrid-pbe0_shortcut.inp -76.31995335 OK ( 2.76 sec) Li-hybrid-rcam-b3lyp.inp -7.446077327 OK ( 12.06 sec) Ne-hybrid-rcam-b3lyp.inp -128.8726025 OK ( 3.90 sec) Li-hybrid-MCY3.inp -7.463236027 OK ( 11.53 sec) Ne-hybrid-MCY3.inp -128.8615994 OK ( 2.88 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hybrid-3 (176 of 308) done in 43.10 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-md-extrap extrap-1.inp -34.29743922 OK ( 6.55 sec) extrap-2.inp -34.29743947 OK ( 3.66 sec) extrap-3.inp -34.29743947 OK ( 6.70 sec) extrap-4.inp -23.96820621 OK ( 3.18 sec) extrap-5.inp -34.29743947 OK ( 3.25 sec) extrap-6.inp -34.2974397 OK ( 2.07 sec) extrap-7.inp -24.76638358 OK ( 3.44 sec) extrap-8.inp -34.29743792 OK ( 1.89 sec) extrap-9.inp -34.29743943 OK ( 4.28 sec) extrap-10.inp -34.29743947 OK ( 2.14 sec) extrap-1-far.inp -34.03789069 OK ( 1.30 sec) extrap-2-far.inp -34.03789067 OK ( 1.24 sec) extrap-3-far.inp -34.03789067 OK ( 1.77 sec) extrap-4-far.inp -34.03789067 OK ( 3.44 sec) extrap-5-far.inp -34.03789067 OK ( 3.32 sec) extrap-6-far.inp -34.03789056 OK ( 4.15 sec) extrap-7-far.inp -34.03789065 OK ( 3.25 sec) extrap-8-far.inp -34.03789067 OK ( 2.69 sec) extrap-9-far.inp -34.03789088 OK ( 3.48 sec) extrap-10-far.inp -34.03789067 OK ( 3.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-md-extrap (177 of 308) done in 64.99 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nonortho graphite.inp -19.52493252 OK ( 4.64 sec) graphite2.inp -19.72729669 OK ( 1.22 sec) graphite3.inp -19.52493251 OK ( 1.04 sec) graphite-stm.inp - OK ( 38.94 sec) graphite-lumo.inp -15.51703 OK ( 5.13 sec) graph_b111.inp 21.59561879 OK ( 12.04 sec) graph_b111_gapw.inp 17.06607697 OK ( 14.72 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nonortho (178 of 308) done in 77.74 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-2-2 H2O-meta_kinds.inp -17.16166675 OK ( 10.89 sec) H2O-meta.inp -17.16168354 OK ( 8.73 sec) H2O-meta_res0.inp -17.16173774 OK ( 3.25 sec) H2O-meta_res1.inp -17.16200759 OK ( 1.74 sec) H2O-meta_res2.inp -17.16019189 OK ( 4.95 sec) H2O-meta_res3.inp -17.16211384 OK ( 2.47 sec) H2O-tpss.inp -34.4756404 OK ( 3.60 sec) H2O-tpss_new.inp -34.4756404 OK ( 1.71 sec) farming.inp - OK ( 2.91 sec) H2O-meta_coord.inp -17.15682022 OK ( 5.59 sec) H2O-meta_coord_1.inp -17.16123332 OK ( 3.10 sec) H2O-meta_coord_2.inp -17.15682007 OK ( 3.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-2-2 (179 of 308) done in 52.15 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-trustr BN-cg.inp -101.7013857 OK ( 13.59 sec) FHchain-dogleg.inp -99.28298486 OK ( 47.64 sec) water-ionic-md-cauchy.inp -33.94233707 OK ( 13.86 sec) ice-block-diag-trustr.inp -137.5573045 OK ( 19.29 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-trustr (180 of 308) done in 94.38 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-4 4ring1.inp -596.993205 OK ( 15.00 sec) 4ring2.inp -596.9925373 OK ( 10.21 sec) 5ring1.inp -747.2103543 OK ( 16.78 sec) 5ring2.inp -747.2103543 OK ( 13.61 sec) 5ring3.inp -747.2096556 OK ( 13.17 sec) 6ring1.inp -896.901104 OK ( 19.68 sec) 6ring2.inp -896.9011801 OK ( 12.45 sec) 6ring3.inp -896.9005808 OK ( 5.51 sec) 6ring4.inp -896.900574 OK ( 8.88 sec) 6ring5.inp -896.9028932 OK ( 7.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-4 (181 of 308) done in 123.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-2-erf H2O-qmmm-gauss-14-geep-2.inp -12.90417645 OK ( 0.99 sec) H2O-qmmm-gauss-14-geep-3.inp -12.90712061 OK ( 0.34 sec) H2O-qmmm-gauss-14-geep-4.inp -12.90733561 OK ( 0.27 sec) H2O-qmmm-gauss-14-geep-5.inp -12.92642687 OK ( 0.23 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92230602 OK ( 0.33 sec) H2O-qmmm-gauss-14-geep-7.inp -12.91849697 OK ( 0.28 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91621683 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91437166 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91328069 OK ( 0.38 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91297474 OK ( 0.39 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91332341 OK ( 0.45 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91325023 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91299456 OK ( 0.67 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91325019 OK ( 2.01 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91325925 OK ( 1.91 sec) H2O-qmmm-gauss-14-geep-17.inp -12.91336718 OK ( 1.85 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91336754 OK ( 2.91 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-2-erf (182 of 308) done in 13.96 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-stress ch3-admm.inp -7.172206794 OK ( 25.83 sec) ch3.inp 28.39028009 OK ( 5.60 sec) ch4-admm.inp -7.106945005 OK ( 12.49 sec) h2o.inp 12.62975063 OK ( 3.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-stress (183 of 308) done in 47.39 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/LIBTEST test_01.inp - OK ( 5.65 sec) test_02.inp - OK ( 0.82 sec) test_pw.inp - OK ( 0.21 sec) test_pw_02.inp - OK ( 0.07 sec) test_pw_03.inp - OK ( 0.06 sec) test_pw_04.inp - OK ( 6.94 sec) test_pw_05.inp - OK ( 0.06 sec) test_cp_fm_gemm_01.inp - OK ( 0.29 sec) test_cp_fm_gemm_02.inp - OK ( 0.62 sec) eig.inp - OK ( 0.07 sec) dbcsr_mm_blas.inp - OK ( 5.04 sec) dbcsr_multistack.inp - OK ( 1.03 sec) dbcsr_types.inp - OK ( 0.39 sec) dbcsr_blocks_01.inp 2.097890895e+10 OK ( 13.80 sec) dbcsr_blocks_02.inp 2.122917413e+10 OK ( 10.77 sec) dbcsr_blocks_03.inp 2.156153369e+10 OK ( 2.91 sec) dbcsr_blocks_04.inp 2.13044391e+10 OK ( 4.91 sec) dbcsr_blocks_05.inp 2.145548829e+10 OK ( 5.18 sec) dbcsr_types_01.inp 272584373.3 OK ( 8.21 sec) dbcsr_types_02.inp 272584373.3 OK ( 0.24 sec) dbcsr_types_03.inp 272584373.3 OK ( 0.30 sec) dbcsr_types_04.inp 272584373.3 OK ( 0.28 sec) dbcsr_types_05.inp 272584373.3 OK ( 0.23 sec) dbcsr_io_1.inp - OK ( 0.09 sec) dbcsr_order_N.inp 1910924.895 OK ( 2.93 sec) test_eri_mme_accuracy.inp - OK ( 0.86 sec) test_eri_mme_accuracy_longrange.inp - OK ( 1.04 sec) test_eri_mme_accuracy_yukawa.inp - OK ( 0.77 sec) test_eri_mme_performance.inp - OK ( 1.77 sec) test_minimax.inp - OK ( 0.52 sec) test_shg_integrals_01.inp - OK ( 1.77 sec) test_shg_integrals_02.inp - OK ( 0.57 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/LIBTEST (184 of 308) done in 78.41 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rtp-2 H2-emd_CN.inp -0.9022396856 OK ( 3.64 sec) H2-emd_EM.inp -0.9022400194 OK ( 1.91 sec) H2-emd_ETRS_PADE.inp -0.9022400194 OK ( 3.57 sec) H2-rtp_CN.inp -0.9022396834 OK ( 2.82 sec) H2-rtp_ETRS_PADE.inp -0.9022396835 OK ( 3.31 sec) H2-emd_restart.inp -0.9022400194 OK ( 3.66 sec) H2-emd_restart-1.inp -0.9022410277 OK ( 1.58 sec) H2-rtp_restart.inp -0.9022396835 OK ( 3.29 sec) H2-rtp_restart-1.inp -0.9022396836 OK ( 0.76 sec) H2-rtp-efield.inp -0.8296879654 OK ( 2.56 sec) H2-emd-efield.inp -0.8948668548 OK ( 3.78 sec) H2-emd-efield-ramp.inp -0.8866746087 OK ( 3.11 sec) H2-emd-efield-custom.inp -0.902238072 OK ( 4.04 sec) H2-rtp_ETRS_ARNOLDI.inp -0.9022396835 OK ( 2.28 sec) H2-emd_ETRS_ARNOLDI.inp -17.08542701 OK ( 14.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rtp-2 (185 of 308) done in 54.77 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-3 silicon_cluster.inp -14.000246 OK ( 0.23 sec) silicon_cluster_2.inp -14.1634971 OK ( 0.25 sec) silicon_cluster_3.inp -14.50340225 OK ( 0.22 sec) silicon_cluster_4.inp -14.55204355 OK ( 0.40 sec) silicon_cluster_5.inp -14.56627672 OK ( 0.17 sec) silicon_cluster_6.inp -14.56368579 OK ( 0.24 sec) al2o3.inp -281.4947998 OK ( 1.08 sec) al2o3-res.inp -281.5185543 OK ( 2.07 sec) nh3_4x6.inp -0.6090690347 OK ( 0.35 sec) nh3_4x6_npt.inp -0.6125676353 OK ( 0.36 sec) nh3_dist.inp -0.6090687766 OK ( 0.36 sec) nh3_dist_npt.inp -0.6125675494 OK ( 0.38 sec) cu_eam_0.inp 0.165412608 OK ( 0.24 sec) cu_eam_1.inp -4.097149918 OK ( 0.23 sec) cu_eam_2.inp -4.096778366 OK ( 0.25 sec) cu_eam_3.inp -0.08911861109 OK ( 2.25 sec) NaCl.inp -75.42718738 OK ( 0.56 sec) NaCl-H2O.inp -8.480018753 OK ( 0.36 sec) water_2_TS.inp -0.000702308 OK ( 3.49 sec) water_2_TS_CG.inp -0.0034700359 OK ( 8.75 sec) argon.inp -0.0001787063 OK ( 2.70 sec) 2d_pot.inp -0.3565450054 OK ( 0.16 sec) ace_ala_nme.inp -0.1185300854 OK ( 1.55 sec) ace_ala_nme-ambconn.inp -0.118530085 OK ( 1.90 sec) ace_ala_nme-amber.inp -0.109070715 OK ( 0.24 sec) agpt.inp -2.920773279 OK ( 0.76 sec) flibe_nopol.inp 0.01126002809 OK ( 0.15 sec) fli_nopol_small1.inp 2.935980451 OK ( 0.09 sec) fli_nopol_small2.inp 0.008731955712 OK ( 0.08 sec) fli_nopol_small3.inp 3.641354401e-06 OK ( 0.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-3 (186 of 308) done in 29.99 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dm-ls-scf-1 H2-big-1.inp -27.80842206 OK ( 1.56 sec) H2-big-2.inp -27.80842206 OK ( 0.96 sec) H2-big-3.inp -27.8085864 OK ( 1.09 sec) H2-big-4.inp -27.80850517 OK ( 1.00 sec) H2-big-5.inp -18.23364515 OK ( 0.50 sec) H2-big-6.inp -18.23364515 OK ( 0.37 sec) H2-big-7.inp -27.80842206 OK ( 1.71 sec) H2-big-8.inp -27.80842206 OK ( 1.84 sec) H2-big-9.inp -27.80839564 OK ( 0.88 sec) H2-big-10.inp -27.86156831 OK ( 3.94 sec) H2-big-11.inp -27.86158956 OK ( 7.39 sec) H2-big-12.inp -27.80842206 OK ( 1.06 sec) H2O-32-se-ls-2.inp -91.84480992 OK ( 3.25 sec) H2-big-nimages.inp -27.80842206 OK ( 1.13 sec) H2O-32-dftb-ls-2.inp -32.57418728 OK ( 1.36 sec) H2O-32-dftb-ls-2-2.inp -32.56646782 OK ( 3.12 sec) H2O-32-dftb-ls-3.inp -65.15650857 OK ( 1.53 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dm-ls-scf-1 (187 of 308) done in 32.69 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sccs-1 H2O_sccs_td_fft.inp -17.22606913 OK ( 6.03 sec) H2O_sccs_td_cd5_fg.inp -17.23638537 OK ( 6.85 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sccs-1 (188 of 308) done in 12.88 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sccs-3 H2O_sccs_td_cd5.inp -17.2266538 OK ( 8.19 sec) H2O_sccs_td_cd5_geo_opt.inp -17.22667239 OK ( 9.63 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sccs-3 (189 of 308) done in 17.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hole-funct CH_BeckeRoussel_R_0.0.inp -5.835982059 OK ( 3.98 sec) CH_BeckeRoussel_R_1.0.inp -5.195660478 OK ( 4.82 sec) H2O_BeckeRoussel_R_0.0.inp -16.82229711 OK ( 2.23 sec) H2O_BeckeRoussel_R_1.0.inp -13.7937285 OK ( 2.35 sec) H2O_LDA_HOLE_T_C_LR_1.0.inp -13.3805829 OK ( 0.77 sec) CH_LDA_HOLE_T_C_LR_1.0.inp -4.414216057 OK ( 3.02 sec) H2O_PBE_HOLE_T_C_LR_1.0.inp -13.36240855 OK ( 1.95 sec) CH_PBE_HOLE_T_C_LR_1.0.inp -4.532503078 OK ( 9.09 sec) CH_GV09_1.0.inp -4.433077607 OK ( 13.16 sec) H2O_GV09_1.0.inp -13.36025091 OK ( 16.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hole-funct (190 of 308) done in 57.99 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/ATOM/regtest-1 Ac.inp -24338.79103 OK ( 0.09 sec) Ag.inp -5315.691187 OK ( 0.38 sec) Al.inp -242.8152325 OK ( 0.24 sec) Am.inp -30427.7928 OK ( 0.43 sec) Ar.inp -526.6944468 OK ( 0.23 sec) As.inp -2260.822277 OK ( 0.34 sec) At.inp -21838.16713 OK ( 0.10 sec) Au.inp -19017.20379 OK ( 0.15 sec) Ba.inp -8135.267023 OK ( 0.14 sec) Be.inp -12.02866675 OK ( 0.08 sec) Bi.inp -21538.49206 OK ( 0.52 sec) B.inp -24.64299612 OK ( 0.27 sec) Bk.inp -29092.10294 OK ( 0.24 sec) Br.inp -2573.230345 OK ( 0.09 sec) Ca.inp -36.62434872 OK ( 0.13 sec) Cd.inp -4755.162251 OK ( 0.07 sec) Ce.inp -7580.953296 OK ( 0.24 sec) Cf.inp -32945.089 OK ( 0.14 sec) C.inp -37.80045348 OK ( 0.23 sec) Cl.inp -12.014422 OK ( 0.11 sec) Cm.inp -32145.5875 OK ( 0.12 sec) Co.inp -1380.064009 OK ( 0.20 sec) Cr.inp -1048.280115 OK ( 0.22 sec) Cs.inp -7783.852859 OK ( 0.32 sec) Cu.inp -1660.94758 OK ( 0.36 sec) Dy.inp -12424.35925 OK ( 0.29 sec) Er.inp -13365.37635 OK ( 0.25 sec) Es.inp -28975.41815 OK ( 0.07 sec) Eu.inp -11038.90094 OK ( 0.26 sec) Fe.inp -1269.185907 OK ( 0.06 sec) F.inp -24.15593024 OK ( 0.10 sec) Fm.inp -31274.34582 OK ( 0.22 sec) Fr.inp -24256.5335 OK ( 0.22 sec) Ga.inp -141.3051365 OK ( 0.11 sec) Gd.inp -10382.68767 OK ( 0.21 sec) Ge.inp -2076.605271 OK ( 0.45 sec) He.inp -2.855160426 OK ( 0.07 sec) Hf.inp -14315.15786 OK ( 0.14 sec) Hg.inp -18489.96942 OK ( 0.51 sec) H.inp -0.4576486485 OK ( 0.06 sec) Ho.inp -12061.46364 OK ( 0.24 sec) I.inp -6277.337938 OK ( 0.07 sec) In.inp -5742.002592 OK ( 0.29 sec) Ir.inp -16809.39285 OK ( 0.31 sec) K.inp -599.8947678 OK ( 0.05 sec) Kr.inp -1202.23854 OK ( 0.09 sec) La.inp -8907.178393 OK ( 0.09 sec) Li.inp -7.448964316 OK ( 0.04 sec) Lr.inp -33560.76145 OK ( 0.12 sec) Lu.inp -13847.75484 OK ( 0.09 sec) Md.inp -32034.92039 OK ( 0.13 sec) Mg.inp -199.838236 OK ( 0.05 sec) Mn.inp -1148.426746 OK ( 0.16 sec) Mo.inp -7.280764062 OK ( 0.08 sec) Na.inp -162.1643619 OK ( 0.47 sec) Nb.inp -3788.706945 OK ( 0.18 sec) Nd.inp -9285.360557 OK ( 0.51 sec) Ne.inp -128.7412924 OK ( 0.39 sec) Ni.inp -1507.584369 OK ( 0.37 sec) N.inp -54.32439274 OK ( 0.15 sec) No.inp -32781.06299 OK ( 0.11 sec) Np.inp -26324.22702 OK ( 0.11 sec) O.inp -74.91645222 OK ( 0.11 sec) Os.inp -16293.59374 OK ( 0.21 sec) Pa.inp -25009.63765 OK ( 0.21 sec) Pb.inp -19523.62004 OK ( 0.36 sec) Pd.inp -4937.941494 OK ( 0.34 sec) P.inp -341.0254221 OK ( 0.67 sec) Pm.inp -9651.249736 OK ( 0.23 sec) Po.inp -20670.5023 OK ( 0.19 sec) Pr.inp -8895.9693 OK ( 0.14 sec) Pt.inp -16995.85582 OK ( 0.12 sec) Pu.inp -27028.45989 OK ( 0.36 sec) Ra.inp -14723.1044 OK ( 0.10 sec) Rb.inp -2936.319637 OK ( 0.37 sec) Re.inp -15779.78313 OK ( 0.13 sec) Rh.inp -4682.99153 OK ( 0.10 sec) Rn.inp -21819.77638 OK ( 0.53 sec) Ru.inp -4438.88236 OK ( 0.23 sec) Sb.inp -6310.230408 OK ( 0.19 sec) Sc.inp -758.6652874 OK ( 0.16 sec) Se.inp -2401.12096 OK ( 0.30 sec) Si.inp -289.360567 OK ( 0.23 sec) S.inp -398.0932977 OK ( 0.21 sec) Sm.inp -10038.12256 OK ( 0.40 sec) Sn.inp -6019.814832 OK ( 0.22 sec) Sr.inp -3129.388219 OK ( 0.17 sec) Ta.inp -14795.4749 OK ( 0.26 sec) Tb.inp -11229.64912 OK ( 0.18 sec) Tc.inp -4206.714144 OK ( 0.11 sec) Te.inp -6614.277191 OK ( 0.28 sec) Th.inp -24362.66531 OK ( 0.31 sec) Ti.inp -849.0698698 OK ( 0.23 sec) Tl.inp -18964.98039 OK ( 0.14 sec) Tm.inp -12943.67323 OK ( 0.35 sec) U.inp -25598.13038 OK ( 0.62 sec) V.inp -941.6606751 OK ( 0.08 sec) W.inp -15283.01803 OK ( 0.23 sec) Xe.inp -5307.534782 OK ( 0.21 sec) Yb.inp -13395.79405 OK ( 0.16 sec) Y.inp -3333.557346 OK ( 0.13 sec) Zn.inp -1699.535304 OK ( 0.11 sec) Zr.inp -3536.662608 OK ( 0.20 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/ATOM/regtest-1 (191 of 308) done in 22.37 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-3 C4H10-qmmm-gauss-0.inp -27.99541166 OK ( 1.74 sec) C4H10-qmmm-gauss-1.inp -27.99615936 OK ( 0.88 sec) C4H10-qmmm-gauss-2.inp -14.56442038 OK ( 2.80 sec) C4H10-qmmm-gauss-3.inp -16.28646466 OK ( 3.10 sec) C4H10-qmmm-gauss-4.inp -14.206401 OK ( 4.15 sec) C4H10-qmmm-gauss-5.inp -14.206401 OK ( 3.87 sec) C4H10-qmmm-gauss-6.inp -14.206401 OK ( 3.52 sec) C4H10-qmmm-gauss-7.inp -14.93841857 OK ( 3.63 sec) C4H10-qmmm-gauss-9.inp -14.55938091 OK ( 2.46 sec) C4H10-qmmm-gauss-10.inp -58.78194355 OK ( 2.93 sec) C4H10-qmmm-gauss-11.inp -69.41864519 OK ( 5.47 sec) C11H24-qmmm-gauss-0.inp -27.43055948 OK ( 2.77 sec) sio2-qmmm-gauss-1.inp -487.2560265 OK ( 2.68 sec) sio2-qmmm-gauss-2.inp -487.3189845 OK ( 1.73 sec) sio2-qmmm-gauss-3.inp -488.027141 OK ( 0.87 sec) constr.inp -28.23141514 OK ( 5.74 sec) C4H10-qmmm-gauss-12.inp -14.206401 OK ( 3.45 sec) constr_hb_mm.inp -30.72831524 OK ( 3.78 sec) constr_hb_qm.inp -30.55019252 OK ( 3.62 sec) water_3_dist.inp -17.13144098 OK ( 2.42 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-3 (192 of 308) done in 61.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt H2O_tddfpt-s-1.inp 0.600232 OK ( 5.64 sec) H2O_tddfpt-t-1.inp 0.289055 OK ( 2.67 sec) NO_tddfpt-s-1.inp 0.335486 OK ( 13.03 sec) NO_tddfpt-t-1.inp 0.342419 OK ( 8.99 sec) H2O_tddfpt-s-2.inp 0.54339 OK ( 3.21 sec) H2O_tddfpt-t-2.inp 0.548605 OK ( 3.53 sec) NO_tddfpt-t-2.inp 0.358683 OK ( 10.29 sec) H2O_tddfpt-s-3.inp 0.54339 OK ( 3.06 sec) H2O_tddfpt-t-3.inp 0.57903 OK ( 3.71 sec) NO_tddfpt-s-3.inp 0.350929 OK ( 7.40 sec) NO_tddfpt-t-3.inp 0.358683 OK ( 4.61 sec) H2O_tddfpt_NTO.inp 0.542432 OK ( 3.97 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-tddfpt (193 of 308) done in 70.10 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-bs cu2cl6_m1_std.inp -183.7748283 OK ( 22.16 sec) cu2cl6_m3_std.inp -169.4314833 OK ( 15.01 sec) cu2cl6_m1_clp6cud9.inp -183.9892066 OK ( 13.23 sec) cu2cl6_m3_clp6cud9.inp -183.7605197 OK ( 12.93 sec) o2.inp -31.67129697 OK ( 17.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-bs (194 of 308) done in 80.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-laplace-mp2 RI_laplace_MP2_H2O.inp -17.00505392 OK ( 11.33 sec) RI_laplace_MP2_CH3.inp -7.261764759 OK ( 8.36 sec) RI_laplace_MP2_CH3_svd.inp -7.261764759 OK ( 8.19 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-laplace-mp2 (195 of 308) done in 27.88 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NNP/regtest-1 H2O-64_NNP_MD.inp 3751.242183 OK ( 2.63 sec) H2O_C-NNP_MD.inp 58.64880952 OK ( 0.31 sec) H2O-64_C-NNP_MD.inp 3751.242358 OK ( 3.35 sec) H2O-64_C-NNP_MD-NpT.inp 3751.26784 OK ( 3.56 sec) H2O-64_C-NNP_MD-NpT-numeric.inp 3751.248416 OK ( 15.76 sec) H2O-64_C-NNP_biased_MD.inp 3751.242322 OK ( 2.98 sec) H2O-64_C-NNP_biased_MD_restart.inp 3751.241244 OK ( 3.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NNP/regtest-1 (196 of 308) done in 31.80 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-1-3 TNF2.inp -0.0277253995 OK ( 1.57 sec) TNF2_OPLS.inp -0.0322667243 OK ( 3.15 sec) H+.inp 0.016349648 OK ( 0.32 sec) ef.inp 0.0002374429735 OK ( 0.05 sec) h2o-32-g3x3-mult.inp -0.6108811618 OK ( 0.40 sec) 1atom_multipole.inp 3.42644949e-07 OK ( 0.09 sec) multipole_charge.inp -15.28764244 OK ( 0.07 sec) multipole_charge_check.inp -15.28764165 OK ( 0.08 sec) multipole_charge2.inp 6.59667401 OK ( 0.04 sec) multipole_charge3.inp 2.73306025 OK ( 0.04 sec) multipole_charge_dipole.inp -0.07507070758 OK ( 0.04 sec) multipole_charge_quadrupole.inp -0.0750696115 OK ( 0.04 sec) multipole_dipole.inp -0.01081858895 OK ( 0.05 sec) multipole_dipole_quadrupole.inp -0.002019442612 OK ( 0.05 sec) multipole_quadrupole.inp -0.001005395772 OK ( 0.05 sec) multipole_zero.inp 0.1138900356 OK ( 0.05 sec) deca_ala_include.inp -1.036150905 OK ( 1.72 sec) multipole_ch_dip.dbg_f.inp -1.244734915 OK ( 1.17 sec) multipole_ch_dip.dbg_f_real.inp -1.244734654 OK ( 1.05 sec) multipole_ch_dip.dbg_f_rec.inp -1.245929488 OK ( 1.71 sec) multipole_ch_dip_qu.dbg_f.inp -0.4259598384 OK ( 0.62 sec) multipole_ch_qu.dbg_f.inp -1.023163613 OK ( 0.59 sec) multipole_ch_qu.dbg_f_real.inp -1.023163703 OK ( 2.45 sec) multipole_ch_qu.dbg_f_rec.inp -1.084720514 OK ( 2.00 sec) multipole_charge.dbg_f.inp -0.4486011401 OK ( 0.18 sec) multipole_charge.dbg_f_real.inp -0.445548301 OK ( 0.98 sec) multipole_charge.dbg_f_rec.inp -0.4486216233 OK ( 0.19 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-1-3 (197 of 308) done in 18.75 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-2-swave H2O-qmmm-gauss-14-geep-2.inp -12.90734521 OK ( 1.29 sec) H2O-qmmm-gauss-14-geep-3.inp -12.91283408 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-4.inp -12.91058208 OK ( 0.46 sec) H2O-qmmm-gauss-14-geep-5.inp -12.94682755 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-6.inp -12.92452861 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-7.inp -12.92123919 OK ( 0.44 sec) H2O-qmmm-gauss-14-geep-8.inp -12.91960951 OK ( 0.25 sec) H2O-qmmm-gauss-14-geep-9.inp -12.91867787 OK ( 0.26 sec) H2O-qmmm-gauss-14-geep-10.inp -12.91834968 OK ( 0.32 sec) H2O-qmmm-gauss-14-geep-11.inp -12.91820136 OK ( 0.70 sec) H2O-qmmm-gauss-14-geep-12.inp -12.91847145 OK ( 0.48 sec) H2O-qmmm-gauss-14-geep-13.inp -12.91841636 OK ( 0.41 sec) H2O-qmmm-gauss-14-geep-14.inp -12.91812154 OK ( 0.40 sec) H2O-qmmm-gauss-14-geep-15.inp -12.91839103 OK ( 0.60 sec) H2O-qmmm-gauss-14-geep-16.inp -12.91855955 OK ( 0.57 sec) H2O-qmmm-gauss-14-geep-17.inp -12.9186126 OK ( 1.02 sec) H2O-qmmm-gauss-14-geep-18.inp -12.91839463 OK ( 4.80 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-2-swave (198 of 308) done in 12.90 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-5 h2o-gapw-1.inp 458.213 OK ( 7.86 sec) h2o-gapw-3.inp 68.8564 OK ( 5.38 sec) h2o-gapw-4.inp 427.748 OK ( 7.35 sec) o2-gapw-uks-1.inp 754.628 OK ( 51.40 sec) o2-gapw-uks-3.inp 1068.29 OK ( 26.17 sec) o2-gapw-uks-4.inp 766.767 OK ( 34.21 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-5 (199 of 308) done in 132.37 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stress LiH-stress-lda-rks.inp 0.01432163169 OK ( 3.23 sec) LiH-stress-lda-uks.inp -0.05413312336 OK ( 5.60 sec) LiH-stress-pbe-rks.inp 0.3105924288 OK ( 2.89 sec) LiH-stress-pbe-uks.inp 0.1150907443 OK ( 5.30 sec) SiC-stress-pbe-nlcc.inp -18.46323671 OK ( 3.57 sec) SiC-stress-tpss.inp 1.331450561 OK ( 18.55 sec) SiC-stress-br89.inp -5.122234096 OK ( 13.94 sec) LiH-stress-pbe-uks-vdW.inp -0.26652349 OK ( 4.76 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-stress (200 of 308) done in 57.85 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-1-2 water_3.inp 0.002476946664 OK ( 1.21 sec) water_3_g3x3.inp -0.0001460912836 OK ( 0.95 sec) water_3_dist.inp -0.000146090953 OK ( 1.01 sec) water32_hbonds_2.inp -1.107906624 OK ( 0.71 sec) water_hbonds_dist.inp 7.579961446e-05 OK ( 0.94 sec) ethene.inp 0.003001931812 OK ( 0.65 sec) butane.inp 0.04659131174 OK ( 5.14 sec) deca_ala.inp -1.036150905 OK ( 1.75 sec) deca_ala2.inp -1.036144564 OK ( 0.32 sec) deca_ala2_xyz.inp -1.011389102 OK ( 1.26 sec) deca_ala2_xyz_pdb.inp -1.026383719 OK ( 0.36 sec) deca_ala3.inp -1.036150905 OK ( 0.26 sec) deca_ala_reftraj.inp -1.036150905 OK ( 0.25 sec) deca_ala4.inp -1.041881139 OK ( 0.27 sec) deca_ala_reftraj2.inp -1.041881139 OK ( 0.27 sec) deca_ala_reftraj3.inp -1.041515539 OK ( 0.16 sec) deca_ala5.inp -0.9626461164 OK ( 0.28 sec) h2po4.inp -7.93833783 OK ( 0.69 sec) multi_psf.inp -3.795124601 OK ( 1.85 sec) multi_frag.inp -4.17322869 OK ( 3.62 sec) multi_frag_check.inp -4.17322869 OK ( 2.22 sec) deca_ala_intern.inp 0.1527991429 OK ( 0.16 sec) water_intern.inp 0.003267090217 OK ( 0.07 sec) argon_msst.inp 400.6214697 OK ( 0.14 sec) argon_msst_damped.inp 393.9878894 OK ( 0.15 sec) h2.inp 0.0031286159 OK ( 0.07 sec) h2_parse.inp 0.0031286159 OK ( 0.06 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-1-2 (201 of 308) done in 24.82 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-4 acn.inp -0.1881815957 OK ( 1.37 sec) nh3-meta-1.inp 0.1103559725 OK ( 1.66 sec) nh3-meta-ref.inp - OK ( 0.31 sec) nh3-meta-ref2.inp - OK ( 0.12 sec) nh3-meta-2.inp 0.1036620339 OK ( 2.20 sec) ethene_colv0.inp 0.006463893109 OK ( 3.04 sec) ethene_colv1.inp 0.006465626681 OK ( 2.92 sec) ethene_colv1_npt.inp 0.001718956888 OK ( 3.01 sec) ethene_colv2.inp 0.01767438685 OK ( 3.44 sec) ethene_colv2_npt.inp 0.003927839725 OK ( 3.27 sec) H2O-32_SPME_fp.inp -0.5735009081 OK ( 2.89 sec) H2O-restraint.inp 0.00160734238 OK ( 0.25 sec) ethene-restraint.inp 0.0008139311331 OK ( 0.46 sec) ethene-restraint2.inp 0.0008139311331 OK ( 0.38 sec) ethene-no-restraint.inp 0.0008004261709 OK ( 0.43 sec) ethene-ck-restraint.inp 0.0008004261709 OK ( 0.43 sec) H2O-restraint_3x3.inp 0.0007691554211 OK ( 0.19 sec) nh3-restraint4x6.inp 0.005036643722 OK ( 0.31 sec) nh3-restraint-fixd.inp 0.002764791319 OK ( 0.23 sec) loop.inp -1.109752142 OK ( 0.33 sec) pentadiene.inp 0.03471293069 OK ( 0.22 sec) cyhex.inp 0.03344674451 OK ( 0.27 sec) cycbut.inp 0.1466999556 OK ( 0.27 sec) H2O-1.inp -0.0001707547128 OK ( 0.58 sec) H2O-2-mul0.inp -0.0001707547128 OK ( 0.63 sec) H2O-2-ovwr.inp -0.0001707547128 OK ( 0.64 sec) H2O-2-multi.inp -0.0001707547128 OK ( 0.55 sec) H2O-2-multi-pw.inp -0.0001707547128 OK ( 0.59 sec) h2o2_amber.inp 0.03791021745 OK ( 0.14 sec) gly_amber.inp -0.007347946905 OK ( 0.19 sec) mol_amber.inp -0.00785339124 OK ( 0.14 sec) acn_respa.inp -0.1612282397 OK ( 2.08 sec) nh3-restraint-fixd-2.inp 0.0010863072 OK ( 0.27 sec) nh3_wat-restraint-fixd-3.inp -0.0061030813 OK ( 1.14 sec) nh3_wat-restraint-fixd-4.inp -0.006103082 OK ( 0.39 sec) nh3_bfgs.inp -6.37288e-05 OK ( 0.32 sec) nh3_bfgs_r.inp -6.37306e-05 OK ( 0.27 sec) ethene_colv1_growth.inp 0.01249728763 OK ( 1.58 sec) ethene_colv1_growth_lim.inp 0.008771620653 OK ( 1.25 sec) H2O-restraint_2.inp 0.0002002514784 OK ( 0.30 sec) H2O-restraint_2r.inp 0.0002322717785 OK ( 0.32 sec) nh3-meta-walks_1.inp 0.000709668226 OK ( 1.21 sec) nh3-meta-walks_2.inp 0.01164271669 OK ( 1.15 sec) nh3-meta-walks_1r.inp 0.009558684015 OK ( 1.35 sec) nh3-meta-walks_2r.inp 0.01466335265 OK ( 2.31 sec) H2O-meta-combine.inp 0.001031178118 OK ( 0.60 sec) lewis.inp -25.42349944 OK ( 0.70 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-4 (202 of 308) done in 46.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-3 HeH-noconstraint.inp -3.010674466 OK ( 4.32 sec) HeH-cdft-state-1.inp 0.04840644455 OK ( 5.76 sec) HeH-cdft-state-2.inp 1.819391902 OK ( 15.16 sec) HeH-mixed-cdft-1.inp 509.0542757 OK ( 1.67 sec) HeH-mixed-cdft-2.inp 509.0542757 OK ( 1.68 sec) HeH-mixed-cdft-3.inp 544.9501802 OK ( 1.24 sec) HeH-mixed-cdft-11.inp 616.6416036 OK ( 1.34 sec) HeH-mixed-cdft-4.inp -2.43258809 OK ( 1.62 sec) HeH-mixed-cdft-5.inp -2.43258809 OK ( 1.53 sec) HeH-mixed-cdft-6.inp -2.438344397 OK ( 6.47 sec) HeH-mixed-cdft-7.inp -2.438344397 OK ( 4.54 sec) HeH-mixed-cdft-12.inp -2.845482873 OK ( 0.75 sec) HeH-mixed-cdft-8.inp 509.0542757 OK ( 1.61 sec) HeH-mixed-cdft-9.inp -2.43258809 OK ( 1.53 sec) HeH-mixed-cdft-10.inp -2.438344397 OK ( 7.03 sec) HeH-mixed-cdft-13.inp -2.845482873 OK ( 1.28 sec) HeH-mixed-cdft-14.inp -2.43258809 OK ( 1.76 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-3 (203 of 308) done in 59.29 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-7 si8_pmix_otdiag.inp -30.94979216 OK ( 10.76 sec) si8_broy_kry.inp -31.0653445 OK ( 6.98 sec) si8_broy_kry_r.inp -31.06537127 OK ( 25.32 sec) H2O-meta-mindisp.inp -17.14429286 OK ( 20.90 sec) H2O-meta-mindisp2.inp -17.15000414 OK ( 11.08 sec) si8_broy_lsd.inp -31.14863008 OK ( 5.24 sec) md-01.inp -1.163861679 OK ( 5.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-7 (204 of 308) done in 85.75 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-laplace-mp2-cubic H2O.inp -17.04993745 OK ( 5.35 sec) CH3.inp -7.292329551 OK ( 4.19 sec) CH3_svd.inp -7.292329551 OK ( 3.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-laplace-mp2-cubic (205 of 308) done in 13.01 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-image Cu-H2-qmmm-image-1.inp -1.1167307 OK ( 2.50 sec) Cu-H2-qmmm-image-1-gpw.inp -1.1167307 OK ( 2.02 sec) Cu-H2-qmmm-image-2.inp -1.15440438 OK ( 2.07 sec) Cu-H2-qmmm-image-3.inp -1.1167307 OK ( 3.12 sec) Cu-H2-qmmm-image-4.inp -1.115201451 OK ( 1.15 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-image (206 of 308) done in 10.86 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-4-3 HeH-noconstraint.inp -3.010674466 OK ( 4.16 sec) HeH-cdft-newton-fd1.inp -2.432124886 OK ( 23.59 sec) HeH-cdft-md-newton-1-1.inp -2.438122049 OK ( 19.01 sec) HeH-cdft-md-broyden-5-1.inp -2.438121661 OK ( 10.65 sec) HeH-cdft-md-broyden-5-5.inp -2.438121661 OK ( 6.28 sec) HeH-mixed-cdft-md-newton-1-1.inp -2.435138966 OK ( 8.82 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-4-3 (207 of 308) done in 72.51 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-6-4 c8_kerker_gapw.inp -42.05131514 OK ( 2.02 sec) c8_broy.inp -43.77621009 OK ( 2.09 sec) c8_broy_gop.inp -44.22132785 OK ( 4.46 sec) c8_broy_gapw.inp -41.31719461 OK ( 2.58 sec) c8_broy_gapw_gop.inp -41.82739237 OK ( 4.05 sec) Ne_nlcc_md.inp -70.15254024 OK ( 4.80 sec) c8_broy_elpa.inp -43.77621009 OK ( 2.02 sec) Ne_GAPW_nlcc_md.inp -70.17028026 OK ( 3.05 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-6-4 (208 of 308) done in 25.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-2 H2O-32_ewald.inp -0.6115439358 OK ( 0.23 sec) H2O-32_PME.inp -0.6115441813 OK ( 0.92 sec) H2O-32_SPME.inp -0.6115450213 OK ( 0.56 sec) H2O-32_SPME_avg2.inp -0.6052731985 OK ( 0.24 sec) H2O-32_SPME_res_1.inp -0.600749554 OK ( 0.19 sec) H2O-32_SPME_res_2.inp -0.5899348033 OK ( 0.25 sec) H2O-32_SPME_res_3.inp -0.5958816533 OK ( 0.26 sec) H2O-32_SPME_res_4.inp -0.6089530269 OK ( 0.19 sec) H2O-32_NPT.inp -0.6145239942 OK ( 0.48 sec) H2O-32_NPT_res_1.inp -0.5973149057 OK ( 0.14 sec) H2O-32_NPT_res_2.inp -0.5883765526 OK ( 0.49 sec) H2O-32_NPT_res_3.inp -0.6017091629 OK ( 0.15 sec) H2O-32_NPT_res_4.inp -0.6173833818 OK ( 0.17 sec) H2O-32_NPT_res_5.inp -0.6145239942 OK ( 0.38 sec) water_IPBV.inp -7.744266187 OK ( 0.74 sec) water_IPBV_flex.inp -6.428099995 OK ( 0.75 sec) sod.inp 11.94215043 OK ( 0.31 sec) sod2.inp 11.94215043 OK ( 0.32 sec) H2O-32_SPME_fixed.inp -0.6246238854 OK ( 1.30 sec) H2O-32_SPME_fixed_mol.inp -0.6293465297 OK ( 1.23 sec) nacl_wat.inp -9.110296224 OK ( 1.67 sec) H2O-ST_debug.inp 1.978279e-06 OK ( 2.17 sec) H2O-32_SPME_fixed_clv.inp -8.022027443e-05 OK ( 1.95 sec) H2O-32_SPME_fixed_cross_clv.inp -0.004523242226 OK ( 0.84 sec) H2O_cs_intra_debug.inp - OK ( 2.54 sec) H2O_cs_intra_debug.inp 1.57e-06 OK ( 2.27 sec) H2O_cs_intra_geo_opt.inp -0.9176996145 OK ( 0.45 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-2 (209 of 308) done in 21.19 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-4 H2O_NO_HFX.inp -17.25351956 OK ( 10.21 sec) H2O_ADMM_MP2.inp -17.09815192 OK ( 23.61 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-4 (210 of 308) done in 33.82 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-2 Ne2.inp -257.6386916 OK ( 18.11 sec) H2O-02.inp -17.15709736 OK ( 9.86 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-2 (211 of 308) done in 27.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-1-vib H2O-VIB-MS-INT-1.inp 180.498851 OK ( 5.35 sec) H2O-VIB-MS-INT-2.inp 180.498851 OK ( 2.19 sec) vib-mixed.inp 2160.693948 OK ( 8.07 sec) dip-mixed.inp -17.24850633 OK ( 2.21 sec) vib-int-mixed.inp 2284.489403 OK ( 20.22 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-1-vib (212 of 308) done in 38.04 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-gapw C11H24-qmmmgapwall-gauss-0.inp -156.8827105 OK ( 3.66 sec) C11H24-qmmmgapw-gauss-0.inp -28.04219735 OK ( 3.17 sec) H2O-qmmm-gapw-fdbg.inp -16.93909155 OK ( 12.10 sec) H2O-qmmm-hfx.inp -17.60433794 OK ( 5.69 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-gapw (213 of 308) done in 24.62 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-3 H2O-03.inp -17.1563422 OK ( 8.58 sec) CH3_GPW.inp -7.299545357 OK ( 10.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-3 (214 of 308) done in 18.72 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hybrid-2 H2O-hybrid-b3lyp-g03.inp -76.41035427 OK ( 3.20 sec) CH3-hybrid-b3lyp-lsd-g03.inp -39.83352465 OK ( 4.89 sec) CH3-hybrid-handh-lsd.inp -39.50416074 OK ( 2.51 sec) CH3-hybrid-handhlyp-lsd.inp -39.82374964 OK ( 2.13 sec) CH3-hybrid-pbe0-lsd.inp -39.78004291 OK ( 2.19 sec) NE-hybrid-HSE03-lda.inp -128.913848 OK ( 2.38 sec) NE-hybrid-HSE06-lda.inp -128.8011215 OK ( 2.05 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hybrid-2 (215 of 308) done in 19.35 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-3 H2O_B2PLYP_D3.inp -76.29495052 OK ( 5.49 sec) CH3_B2PLYP_allelec.inp -39.83479282 OK ( 11.76 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-3 (216 of 308) done in 17.25 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-4-2 HeH-noconstraint.inp -3.010674466 OK ( 2.40 sec) HeH-cdft-newton-fd1backward.inp -2.800988566 OK ( 1.76 sec) HeH-cdft-newton-fd2.inp -2.713200114 OK ( 2.46 sec) HeH-cdft-newton-fd1central.inp -2.763577689 OK ( 2.23 sec) HeH-cdft-newton-ls-fd2backward.inp -2.448523193 OK ( 6.46 sec) HeH-cdft-newton-fd1backward-restjacobian.inp -2.800988565 OK ( 1.59 sec) HeH-cdft-newton-contls-fd2backward.inp -2.432118119 OK ( 9.61 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-4-2 (217 of 308) done in 26.52 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/DFTB/regtest-nonscc ch2o-1.inp -5.820727315 OK ( 0.81 sec) ch2o-2.inp -5.821590614 OK ( 0.92 sec) ch2o-3.inp -5.813734135 OK ( 0.30 sec) ch2o-r.inp -5.813734135 OK ( 0.31 sec) h2-1.inp -0.7087556536 OK ( 0.22 sec) h2-2.inp -0.7087556536 OK ( 0.10 sec) h2-3.inp -0.7087556536 OK ( 0.09 sec) h2-4.inp -0.7104295297 OK ( 0.27 sec) h2o-32_1.inp -131.0863694 OK ( 1.96 sec) h2o-32_2.inp -131.0799969 OK ( 0.58 sec) h2o-32_3.inp -131.0752091 OK ( 0.47 sec) h2o-32_4.inp -131.0752091 OK ( 3.30 sec) MoS.inp -2.996161829 OK ( 0.81 sec) n2.inp -4.865607296 OK ( 4.29 sec) s2.inp -4.837318087 OK ( 0.57 sec) ch2o_atprop.inp -5.812814203 OK ( 0.15 sec) MoS_atprop.inp -2.996161829 OK ( 0.31 sec) h2o-32_atprop.inp -131.0863694 OK ( 0.98 sec) co2_1.inp -8.555862466 OK ( 1.12 sec) co2_2.inp -8.555862466 OK ( 0.18 sec) co2_3.inp -8.555862466 OK ( 0.25 sec) si_kp1.inp -10.06358203 OK ( 0.92 sec) si_kp2.inp - OK ( 4.65 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/DFTB/regtest-nonscc (218 of 308) done in 23.55 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-laplace-mp2-cubic-2 H2O_md.inp -17.03504005 OK ( 18.01 sec) H2O_md_periodic.inp -17.07281953 OK ( 14.56 sec) H2O_dh_admm.inp -17.3741613 OK ( 17.60 sec) H2O_dh_meta.inp -17.09839087 OK ( 12.88 sec) H2O_dh_stress.inp -121.4044364 OK ( 13.55 sec) CH3_md.inp -7.305999539 OK ( 22.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ri-laplace-mp2-cubic-2 (219 of 308) done in 98.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-chi-1 H2O-chi-gpw-1.inp 212.696 OK ( 7.91 sec) H2O-chi-gpw-2.inp 212.696 OK ( 4.54 sec) O2-uks-chi-gpw-1.inp 102.372 OK ( 18.90 sec) O2-uks-chi-gpw-2.inp 102.372 OK ( 23.72 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-chi-1 (220 of 308) done in 55.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/ATOM/regtest-2 H.inp -0.4999999998 OK ( 0.27 sec) He_1.inp -1.399307797 OK ( 0.06 sec) He_2.inp -1.336212351 OK ( 0.06 sec) He_3.inp -1.416270865 OK ( 0.07 sec) He_5.inp -1.408879881 OK ( 0.08 sec) F_1.inp -24.17195477 OK ( 0.13 sec) F_2.inp -24.17195477 OK ( 0.11 sec) F_3.inp -24.17195477 OK ( 0.11 sec) F_4.inp -23.51779082 OK ( 0.10 sec) F_5.inp -23.43762368 OK ( 0.10 sec) U.inp -25598.25332 OK ( 5.03 sec) Ru.inp -15.95180662 OK ( 2.06 sec) Ru_basis.inp -15.95180662 OK ( 0.10 sec) Ru_conf.inp -15.98977747 OK ( 3.76 sec) atom_1.inp -0.4625068826 OK ( 0.08 sec) atom_2.inp -0.3568591391 OK ( 0.07 sec) atom_3.inp -0.4625068826 OK ( 0.08 sec) atom_4.inp -0.1465317301 OK ( 0.17 sec) atom_5.inp -0.4625068826 OK ( 0.07 sec) atom_c1.inp -0.460470116 OK ( 0.05 sec) atom_c2.inp -0.3486336494 OK ( 0.04 sec) atom_c3.inp -0.460470116 OK ( 0.04 sec) atom_c4.inp -0.03818239205 OK ( 0.04 sec) atom_c5.inp -0.460470116 OK ( 0.04 sec) slater_0.inp -2.847630187 OK ( 0.03 sec) slater_1.inp -526.292494 OK ( 0.03 sec) slater_2.inp -24.24303605 OK ( 0.22 sec) slater_3.inp -2.838751324 OK ( 0.03 sec) slater_4.inp 8.063992741 OK ( 0.05 sec) slater_5.inp 109583.1142 OK ( 0.04 sec) slater_6.inp 3762956.062 OK ( 0.12 sec) slater_7.inp -2.86165513 OK ( 1.10 sec) slater_8.inp -0.1875976021 OK ( 0.06 sec) slater_9.inp -525.7615444 OK ( 0.24 sec) slater_10.inp -2.84105821 OK ( 0.04 sec) Hg.inp -19601.62477 OK ( 2.78 sec) C.inp -37.7998718 OK ( 0.23 sec) C_ADMM.inp -37.7587218 OK ( 0.31 sec) C_tpss.inp -37.80143887 OK ( 0.33 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/ATOM/regtest-2 (221 of 308) done in 18.31 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dft-filtermat Si_bulk8.inp -31.29782164 OK ( 8.55 sec) Si_bulk8-2.inp -31.29782164 OK ( 5.98 sec) Si_bulk8-3.inp -31.29782164 OK ( 5.68 sec) Si_bulk8-4.inp -31.29782164 OK ( 8.19 sec) Si_bulk8-5.inp -31.29782164 OK ( 8.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dft-filtermat (222 of 308) done in 37.02 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kp-3 cc1.inp -45.38964267 OK ( 20.89 sec) bn1.inp 27 OK ( 0.64 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-kp-3 (223 of 308) done in 21.53 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dm-ls-scf-2 H2O-32-dftb-ls-4.inp -65.15650916 OK ( 3.12 sec) ace_ala_nme_pm6_01.inp -67.52715999 OK ( 4.60 sec) ace_ala_nme_pm6_02.inp -67.52715999 OK ( 5.72 sec) ace_ala_nme_pm6_03.inp -67.52715999 OK ( 4.25 sec) ace_ala_nme_pm6_04.inp -67.52716002 OK ( 21.40 sec) ace_ala_nme_pm6_05.inp -67.52716002 OK ( 9.02 sec) ace_ala_nme_pm6_06.inp -67.52716002 OK ( 4.62 sec) ace_ala_nme_pm6_07.inp -67.52715982 OK ( 2.37 sec) ace_ala_nme_pm6_08.inp -67.5271594 OK ( 7.70 sec) ace_ala_nme_pm6_09.inp -67.5271594 OK ( 7.03 sec) ace_ala_nme_pm6_10.inp -67.52716471 OK ( 6.78 sec) ace_ala_nme_pm6_11.inp -67.52715984 OK ( 11.04 sec) ace_ala_nme_pm6_12.inp -67.52715984 OK ( 3.65 sec) H2O-32-dftb-trs4.inp -32.57418613 OK ( 0.47 sec) H2O-32-dftb-ls-5.inp -65.15650892 OK ( 1.33 sec) H2O-32-dftb-ls-6.inp -65.15650916 OK ( 0.82 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dm-ls-scf-2 (224 of 308) done in 93.90 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NEB/regtest-4 NEB-MIXED.inp -25.75721892 OK ( 2.36 sec) 2gly_IT-NEB-CV.inp -1.787452876 OK ( 17.11 sec) 2gly_IT-NEB-CV-res.inp -1.798249356 OK ( 3.81 sec) UO2-2x2x2-CI-NEB-core-shell.inp -462.8437929 OK ( 5.75 sec) UO2-2x2x2-CI-NEB-core-shell-res.inp -462.8450512 OK ( 4.83 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NEB/regtest-4 (225 of 308) done in 33.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-3-3 wfn_ex1.inp -636.1263538 OK ( 14.27 sec) wfn_ex2.inp -636.1263536 OK ( 17.92 sec) wfn_ex3.inp -636.1263536 OK ( 9.63 sec) wfn_ex4.inp -636.1263536 OK ( 3.79 sec) H2O-4.inp -636.0429871 OK ( 8.37 sec) LiH.inp 10.45280944 OK ( 1.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-3-3 (226 of 308) done in 55.45 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-4 H2O-32-xtb-ls-1.inp -46.14121633 OK ( 16.63 sec) H2O-32-xtb-ls-2.inp -46.15067547 OK ( 2.67 sec) H2O-32-xtb-ls-3.inp -92.31598524 OK ( 1.93 sec) H2O-32-xtb-ls-4.inp -92.31598406 OK ( 1.41 sec) H2O-32-xtb-ls-5.inp -92.3159849 OK ( 0.90 sec) H2O-32-xtb-ls-6.inp -92.31598406 OK ( 0.97 sec) H2O-32-xtb-ls-7.inp -92.31598488 OK ( 1.18 sec) H2O-32-xtb-ls-8.inp -92.3159849 OK ( 1.80 sec) H2O-xtb-tc2-1.inp -92.31598418 OK ( 1.18 sec) H2O-xtb-tc2-2.inp -92.31598418 OK ( 1.32 sec) H2O-32-xtb-trs4.inp -46.1506755 OK ( 0.86 sec) H2O-32-xtb-trs4-dyn.inp -46.1506755 OK ( 0.62 sec) h2o_vib.inp 1465.66469 OK ( 2.64 sec) tmol.inp -41.90853886 OK ( 5.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/xTB/regtest-4 (227 of 308) done in 39.73 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gw-ic-model IC_no_wf_update.inp 2.36 OK ( 19.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gw-ic-model (228 of 308) done in 19.09 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dft-vdw-corr-1 ch4-ch4-gpw-vdw.inp -16.13233305 OK ( 9.31 sec) dftd2_t1.inp -0.002910714182 OK ( 0.55 sec) dftd2_t2.inp -8.58060151e-06 OK ( 0.35 sec) dftd2_t3.inp -0.0001316583087 OK ( 0.38 sec) dftd2_t4.inp -0.0278560736 OK ( 1.82 sec) dftd3_t1.inp -0.001476851988 OK ( 0.41 sec) dftd3_t2.inp -6.284604445e-05 OK ( 0.22 sec) dftd3_t3.inp -0.000215884852 OK ( 0.41 sec) dftd3src1.inp -0.02610167828 OK ( 2.24 sec) dftd3src2.inp -0.0119047261 OK ( 9.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dft-vdw-corr-1 (229 of 308) done in 25.11 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-epr-2 NO2-EPR-1.inp -0.00235324 OK ( 19.11 sec) NO2-EPR-2.inp -0.00132302 OK ( 4.26 sec) NO2-EPR-3.inp -0.001235 OK ( 9.50 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-epr-2 (230 of 308) done in 32.87 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-meta H2O-IP-meta.inp -17.158839 OK ( 18.73 sec) acid_water_meta.inp -79.84585656 OK ( 9.19 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-meta (231 of 308) done in 27.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-1 H2O_B2PLYP_GPW.inp -17.15534622 OK ( 9.29 sec) H2O_B2PLYP.inp -76.29487275 OK ( 5.50 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-1 (232 of 308) done in 14.80 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/xTB/regtest wdim_scc.inp -5.770172371 OK ( 0.84 sec) wdim_nonscc.inp -5.770172371 OK ( 0.20 sec) wdimmc_scc.inp -5.766599393 OK ( 0.19 sec) wdimmc_nonscc.inp -5.766599393 OK ( 0.20 sec) epc_1.inp -5.770199034 OK ( 0.23 sec) epc_2.inp -5.770172371 OK ( 0.20 sec) epc_3.inp -5.770199034 OK ( 0.24 sec) epc_4.inp -5.770211194 OK ( 0.34 sec) fdeb_1.inp - OK ( 3.51 sec) fdeb_2.inp - OK ( 2.92 sec) fdeb_3.inp - OK ( 2.98 sec) fdeb_4.inp - OK ( 4.26 sec) fdeb_5.inp - OK ( 2.47 sec) fdeb_6.inp - OK ( 4.05 sec) fdeb_7.inp - OK ( 6.58 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/xTB/regtest (233 of 308) done in 29.20 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-9 nlcc-mix.inp -18.1053046 OK ( 11.30 sec) C2H4_GRRM.inp -13.92453881 OK ( 3.16 sec) h2o_GRRM.inp 1465.66469 OK ( 4.00 sec) C2H4_frozen_GRRM.inp -13.92453881 OK ( 0.49 sec) h2o_frozen_GRRM.inp 872.278455 OK ( 4.50 sec) C2H4_SCINE.inp -13.13721155 OK ( 0.62 sec) h2o_SCINE.inp 1465.66469 OK ( 3.59 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-9 (234 of 308) done in 27.66 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nlmo pipek_C6H6.inp 177.2020587 OK ( 14.94 sec) Si-nlmos.inp 118.5296582 OK ( 13.27 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nlmo (235 of 308) done in 28.21 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-8 G87.inp -1.45433971 OK ( 3.16 sec) G87_2.inp -1.45433971 OK ( 3.34 sec) G96.inp -1.369749662 OK ( 2.45 sec) G96_ei_scale.inp -1.457680673 OK ( 2.16 sec) water.inp -2.176717912e-05 OK ( 1.19 sec) water_vel.inp 0.0003269551419 OK ( 1.52 sec) water_2.inp 0.002109871169 OK ( 1.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-8 (236 of 308) done in 14.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-4-1 HeH-noconstraint.inp -3.010674466 OK ( 4.01 sec) HeH-cdft-secant.inp -2.433801614 OK ( 3.06 sec) HeH-cdft-broyden-bt1.inp -2.432474043 OK ( 4.10 sec) HeH-cdft-broyden-bt2.inp -2.432264967 OK ( 3.89 sec) HeH-cdft-broyden-bt1explicit.inp -2.432707903 OK ( 2.85 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-4-1 (237 of 308) done in 17.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-4 crys_per_qmmm.inp -0.08375440741 OK ( 1.88 sec) crys_per_qmmm_anal.inp -0.03306937254 OK ( 1.46 sec) crys_per_qmmm_spln.inp -0.03306936689 OK ( 1.62 sec) crys_per_qmmm_none.inp -0.08375440741 OK ( 1.37 sec) acn-qmmm-re.inp -14.78512402 OK ( 3.25 sec) acn-conn-1.inp -291.8827795 OK ( 11.92 sec) wat_nacl.inp -16.69150388 OK ( 2.01 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-4 (238 of 308) done in 23.50 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-1 H2O-01.inp -76.26303524 OK ( 6.67 sec) Li.inp -7.442887464 OK ( 8.02 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mp2-1 (239 of 308) done in 14.68 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-10 ar3_angvel_zero_000.inp -0.0001893003303 OK ( 0.19 sec) ar3_angvel_zero_001.inp -0.0002818944212 OK ( 0.21 sec) ar3_angvel_zero_002.inp -0.0001879699115 OK ( 0.20 sec) water_2_angvel_zero_000.inp 0.004192763101 OK ( 0.23 sec) water_2_angvel_zero_001.inp 0.004345262845 OK ( 0.22 sec) water_2_angvel_zero_002.inp 0.0006549983072 OK ( 0.19 sec) nh3-meta-0.inp 0.1103559725 OK ( 0.88 sec) nh3-meta-1.inp 0.02395480691 OK ( 1.01 sec) nh3-meta-2.inp 0.006461194533 OK ( 0.74 sec) nh3-meta-3.inp 0.002564878078 OK ( 0.86 sec) nh3-meta-4.inp 0.01529445258 OK ( 1.79 sec) c60_pl_pl_angl1_restr.inp -14.80684558 OK ( 1.13 sec) c60_pl_pl_angl2_restr.inp -14.76763731 OK ( 1.01 sec) c60_meta_lagr.inp -14.69829146 OK ( 0.15 sec) 2gly_mtd_rp_dp_rmsd.inp -0.2869189165 OK ( 0.71 sec) 2gly_mtd_rprmsd.inp -0.28397515 OK ( 0.63 sec) 2gly_mtd_dprmsd.inp -0.287254065 OK ( 0.67 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-10 (240 of 308) done in 10.84 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sccs-2 H2O_sccs_otdiis_cd5.inp -17.2265405 OK ( 10.47 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sccs-2 (241 of 308) done in 10.47 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-4 c_32_austerite.inp - OK ( 0.19 sec) c_32_B6Cu.inp - OK ( 0.09 sec) c_32_BaHg11.inp - OK ( 0.12 sec) c_32_bcc.inp - OK ( 0.08 sec) c_32_bcristobalite.inp - OK ( 0.16 sec) c_32_Ca33Ge.inp - OK ( 0.14 sec) c_32_Ca7Ge.inp - OK ( 0.33 sec) c_32_causterite.inp - OK ( 0.12 sec) c_32_cferrite.inp - OK ( 0.42 sec) c_32_Cr23C6.inp - OK ( 0.29 sec) c_32_Cr3Si.inp - OK ( 0.06 sec) c_32_CsCl.inp - OK ( 0.06 sec) c_32_Cu2Mg.inp - OK ( 0.14 sec) c_32_Cu3Au.inp - OK ( 0.06 sec) c_32_diamond.inp - OK ( 0.16 sec) c_32_F3W3C.inp - OK ( 0.32 sec) c_32_fcc.inp - OK ( 0.19 sec) c_32_ferrite.inp - OK ( 0.17 sec) c_32_fluorite.inp - OK ( 0.20 sec) c_32_Ga4Ni3.inp - OK ( 0.18 sec) c_32_hausterite.inp - OK ( 0.15 sec) c_32_Heusler.inp - OK ( 0.33 sec) c_32_hferrite16.inp - OK ( 0.13 sec) c_32_hferrite54.inp - OK ( 0.18 sec) c_32_La2O3.inp - OK ( 0.12 sec) c_32_NaCl.inp - OK ( 0.24 sec) c_32_NbO.inp - OK ( 0.09 sec) c_32_NiTi2.inp - OK ( 0.25 sec) c_32_Pt3O4.inp - OK ( 0.11 sec) c_32_Sb2Tl7.inp - OK ( 0.15 sec) c_32_Si34.inp - OK ( 0.27 sec) c_32_Si46.inp - OK ( 0.16 sec) c_32_spinel.inp - OK ( 0.27 sec) c_32_UB12.inp - OK ( 0.23 sec) c_3_Te.inp - OK ( 0.06 sec) c_4_PbZrO3.inp - OK ( 0.08 sec) c_5_AgAuTe4.inp - OK ( 0.08 sec) c_5_AlCl3.inp - OK ( 0.07 sec) c_5_AsCu3S4.inp - OK ( 0.08 sec) c_5_aSe.inp - OK ( 0.11 sec) c_5_AsGa.inp - OK ( 0.06 sec) c_5_AsK3S4.inp - OK ( 0.10 sec) c_5_Au5Mn2.inp - OK ( 0.07 sec) c_5_AuTe2.inp - OK ( 0.11 sec) c_5_B2Pd5.inp - OK ( 0.07 sec) c_5_bSe.inp - OK ( 0.08 sec) c_5_CdTe.inp - OK ( 0.09 sec) c_5_CeNiC2.inp - OK ( 0.07 sec) c_5_CuO.inp - OK ( 0.07 sec) c_5_FeCaSi2O6.inp - OK ( 0.10 sec) c_5_GeS2.inp - OK ( 0.08 sec) c_5_HgBr2.inp - OK ( 0.07 sec) c_5_KClO3.inp - OK ( 0.05 sec) c_5_NiTi.inp - OK ( 0.08 sec) c_5_O2.inp - OK ( 0.07 sec) c_5_P84.inp - OK ( 0.23 sec) c_5_PdSn2.inp - OK ( 0.09 sec) c_5_Pu.inp - OK ( 0.07 sec) c_5_ZrO2.inp - OK ( 0.07 sec) c_7_AgZn.inp - OK ( 0.07 sec) c_7_BiI3.inp - OK ( 0.05 sec) c_7_cubane.inp - OK ( 0.11 sec) c_7_FeTiO3.inp - OK ( 0.07 sec) c_7_PdAl.inp - OK ( 0.11 sec) c_8_AlF3.inp - OK ( 0.08 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-4 (242 of 308) done in 8.76 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-6-3 si8_lsd_broy_wc_rst.inp 2111.213708 OK ( 5.39 sec) si8_lsd_broy_wc_list.inp 992.1693047 OK ( 4.09 sec) si8_lsd_broy_wc_list_rst.inp 991.9475825 OK ( 3.55 sec) si8_lsd_broy_fm0.2.inp -0.050162 OK ( 3.64 sec) c8_kerker.inp -44.11857063 OK ( 1.09 sec) c8_pmix.inp -43.56688834 OK ( 1.09 sec) c8_pmix_gapw.inp -41.11266625 OK ( 1.25 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-6-3 (243 of 308) done in 20.11 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/SE/regtest_2 nh3_g4x6_excl_mm.inp -9.130690178 OK ( 2.12 sec) nh3_g4x6_excl_qm.inp -9.131278632 OK ( 1.22 sec) water_colv_excl_mm.inp -12.80717763 OK ( 1.30 sec) water_colv_excl_qm.inp -12.80780864 OK ( 1.53 sec) water_fixd_excl_mm.inp -12.80948569 OK ( 0.92 sec) water_fixd_excl_qm.inp -12.80876671 OK ( 1.31 sec) water_g3x3_excl_mm.inp -12.80570619 OK ( 1.00 sec) water_g3x3_excl_qm.inp -12.80908136 OK ( 1.57 sec) Si_tersoff_qmmm.inp -3418.068093 OK ( 30.76 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/SE/regtest_2 (244 of 308) done in 41.73 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/DFTB/regtest wdim_scc.inp -4.073550237 OK ( 1.04 sec) wdim_nonscc.inp -4.104984501 OK ( 0.15 sec) wdimmc_scc.inp -4.070607573 OK ( 0.19 sec) wdimmc_nonscc.inp -4.101697973 OK ( 0.15 sec) epc_1.inp -4.073572058 OK ( 0.18 sec) epc_2.inp -4.073550237 OK ( 0.15 sec) epc_3.inp -4.105009108 OK ( 0.22 sec) epc_4.inp -4.073580204 OK ( 0.30 sec) fdeb_1.inp - OK ( 2.93 sec) fdeb_2.inp - OK ( 3.29 sec) fdeb_3.inp - OK ( 4.40 sec) fdeb_4.inp - OK ( 4.77 sec) fdeb_5.inp - OK ( 6.38 sec) fdeb_6.inp - OK ( 5.67 sec) fdeb_7.inp - OK ( 9.84 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/DFTB/regtest (245 of 308) done in 39.67 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hirshfeld htest_1.inp -17.14603642 OK ( 2.02 sec) htest_2.inp -17.14603642 OK ( 0.77 sec) htest_3.inp -17.14603642 OK ( 0.73 sec) htest_4.inp -17.14603642 OK ( 0.84 sec) htest_5.inp -17.14603642 OK ( 0.93 sec) htest_6.inp -17.14603642 OK ( 1.03 sec) htest_7.inp -17.13771713 OK ( 0.89 sec) htest_8.inp -17.13771713 OK ( 0.95 sec) htest_9.inp -17.13771713 OK ( 0.92 sec) hlsd_1.inp -16.81101157 OK ( 1.81 sec) hlsd_2.inp -16.81101157 OK ( 0.96 sec) hlsd_3.inp -16.81101157 OK ( 1.11 sec) hlsd_4.inp -16.81101157 OK ( 1.42 sec) hlsd_5.inp -16.81101157 OK ( 1.67 sec) hlsd_6.inp -16.80070758 OK ( 1.54 sec) hlsd_7.inp -16.80070758 OK ( 1.71 sec) hlsd_8.inp -16.80070758 OK ( 1.58 sec) hlsd_9.inp -16.80070758 OK ( 1.24 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hirshfeld (246 of 308) done in 22.11 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-md-lgvregion langevin_regions-1.inp -34.28350497 OK ( 5.85 sec) langevin_regions-2.inp -34.29678092 OK ( 2.31 sec) langevin_regions-3.inp -34.28350497 OK ( 2.87 sec) langevin_regions-4.inp -34.2872733 OK ( 2.35 sec) langevin_regions-5.inp -34.36743843 OK ( 9.38 sec) langevin_regions-6.inp -34.36335813 OK ( 4.87 sec) langevin_regions-7.inp -34.3740412 OK ( 3.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-md-lgvregion (247 of 308) done in 30.81 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-2-1 H2-vib.inp 3855.541352 OK ( 4.65 sec) H2-vib_tc.inp -5.75138548 OK ( 3.99 sec) H2O-2.inp -17.14619645 OK ( 3.57 sec) H2O-3.inp -17.14553123 OK ( 1.19 sec) H2O-4.inp -17.14677585 OK ( 1.09 sec) ZrO.inp -62.20561058 OK ( 1.72 sec) Ar-12.inp -21.04252 OK ( 0.84 sec) Ar-13.inp -21.12624107 OK ( 0.89 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gpw-2-1 (248 of 308) done in 17.94 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-eda almo-eda-x.inp -85.96374307 OK ( 24.36 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-almo-eda (249 of 308) done in 24.36 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-1 water-noconstraint.inp -17.09249025 OK ( 3.63 sec) water-cdft-1.inp 7.980507208 OK ( 0.50 sec) water-cdft-2.inp 7.980507208 OK ( 0.59 sec) water-cdft-3.inp 7.980507208 OK ( 0.45 sec) water-cdft-4.inp 7.980507208 OK ( 0.60 sec) water-cdft-5.inp 7.980507208 OK ( 0.53 sec) water-cdft-6.inp 7.980507208 OK ( 0.58 sec) water-cdft-9.inp 9.993315307 OK ( 7.40 sec) water-cdft-7.inp 7.895327943 OK ( 0.54 sec) water-cdft-8.inp 7.980463707 OK ( 0.53 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-1 (250 of 308) done in 15.35 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw-2 Li-ROKS.inp -7.33891041 OK ( 2.00 sec) NO2-ROKS.inp -203.7783357 OK ( 5.59 sec) C-levelshift.inp -37.44694658 OK ( 1.12 sec) H2-pbe-restart-run.inp -0.6069832754 OK ( 3.16 sec) H2-pbe-restart-rerun.inp -0.6069832754 OK ( 0.96 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-gapw-2 (251 of 308) done in 12.83 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dm-ls-scf-4 H2O-dft-ls-DEFAULTS.inp -17.03173771 OK ( 1.57 sec) H2O-dft-ls-NEWTONSCHULZ.inp -17.03173771 OK ( 0.74 sec) H2O-dft-ls-PROOT3.inp -17.03173772 OK ( 0.73 sec) H2O-dft-ls-PROOT4.inp -17.0317377 OK ( 0.54 sec) H2O-dft-ls-PROOT5.inp -17.0317376 OK ( 0.66 sec) H2O-dft-ls-NEWTONSCHULZ3.inp -17.03173771 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ4.inp -17.03173771 OK ( 0.57 sec) H2O-dft-ls-NEWTONSCHULZ5.inp -17.03173771 OK ( 0.67 sec) H2O-dft-ls-NEWTONSCHULZ6.inp -17.03173771 OK ( 0.69 sec) H2O-dft-ls-NEWTONSCHULZ7.inp -17.03173771 OK ( 0.64 sec) H2O-dft-ls-NEWTONSCHULZ-SYMMETRIC.inp -17.03173771 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-NS.inp -17.03173771 OK ( 0.65 sec) H2O-dft-ls-SUBMATRIX-NS3.inp -17.03173771 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT.inp -17.03173771 OK ( 0.53 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ.inp -17.03173771 OK ( 0.56 sec) H2O-dft-ls-SUBMATRIX-DIRECT-MUADJ-LOWMEM.inp -17.03173771 OK ( 0.54 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-dm-ls-scf-4 (252 of 308) done in 10.71 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-1-1 Si_1000.inp -170.1831623 OK ( 0.42 sec) pot_input.inp 0.0427871243 OK ( 0.29 sec) pot_bond.inp 0.01832010638 OK ( 0.10 sec) pot_bend.inp 0.006399018117 OK ( 0.13 sec) pot_ub.inp 0.002959259734 OK ( 0.10 sec) pot_tor.inp 0.01187788307 OK ( 0.09 sec) pot_onfo.inp -1.351015568e-05 OK ( 0.09 sec) pot_onfo_elec.inp -1.351015568e-05 OK ( 0.10 sec) gmax.inp -1.082992226 OK ( 0.18 sec) argon_wildcard.inp -0.2096349295 OK ( 0.14 sec) argon_muc.inp -0.4170663342 OK ( 0.89 sec) argon_muc-r.inp -0.4190923589 OK ( 0.89 sec) argon.inp -0.2112299639 OK ( 0.65 sec) argon_npt.inp -0.2059740245 OK ( 0.63 sec) water_1.inp 0.003747604587 OK ( 1.26 sec) water_1_res_1.inp 0.002806767262 OK ( 0.17 sec) water_1_res_2.inp 0.009063524399 OK ( 0.24 sec) water_1_res_3.inp 0.008010945505 OK ( 0.19 sec) water_2.inp 0.002683365303 OK ( 1.30 sec) water_2_rescaleF.inp 0.9387010189 OK ( 1.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-1-1 (253 of 308) done in 8.90 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-all-electron H2O-xrd.inp -9.99999914 OK ( 2.24 sec) H2O-rhotot-cube.inp -9.999999037 OK ( 1.75 sec) NO2-rhotot-cube.inp -1.000000224 OK ( 5.45 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-all-electron (254 of 308) done in 9.44 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-refine h2o_ot_refine_1.inp -17.15555831 OK ( 3.98 sec) h2o_ot_refine_2.inp -17.09533893 OK ( 0.49 sec) h2o_ot_refine_diis_1.inp -17.16034285 OK ( 1.00 sec) h2o_ot_refine_diis_2.inp -17.13286784 OK ( 0.98 sec) o2_ot_refine_1.inp -31.50322327 OK ( 6.48 sec) o2_ot_refine_2.inp -31.29867257 OK ( 1.02 sec) o2_ot_refine_diis_1.inp -31.68975975 OK ( 1.32 sec) o2_ot_refine_diis_2.inp -31.2627723 OK ( 1.05 sec) ethylene_l1_loc.inp 40.6360164 OK ( 4.43 sec) o2_ot_refine_roks.inp -31.23722654 OK ( 0.82 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-refine (255 of 308) done in 21.55 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-14 argon-nve.inp -0.1746237422 OK ( 0.60 sec) argon-nose.inp -0.1695623756 OK ( 0.73 sec) argon-csvr.inp -0.170032262 OK ( 0.81 sec) argon-gle.inp -0.1788822513 OK ( 0.92 sec) argon-gle_r.inp -0.1703203103 OK ( 0.88 sec) water_mm3.inp 0.003534941657 OK ( 0.07 sec) lamol.inp 0.8088165094 OK ( 1.88 sec) imp_test_11.inp 0.8045746472 OK ( 0.08 sec) imp_test_12.inp 0.8045746472 OK ( 0.21 sec) imp_test_21.inp 0.8045746472 OK ( 0.07 sec) imp_test_22.inp 0.8045746472 OK ( 0.05 sec) opbend_test.inp 3.691532536 OK ( 0.21 sec) 11_exvdw_12_exei.inp 1.75019865 OK ( 0.12 sec) 11_exvdw_11_exei.inp -3.230293213 OK ( 0.11 sec) 12_exvdw_12_exei.inp 1.313453413 OK ( 0.11 sec) 12_exvdw_12_exei_list_1.inp -3.66703845 OK ( 0.08 sec) 12_exvdw_12_exei_list_1_check.inp -3.66703845 OK ( 0.12 sec) 12_exvdw_12_exei_list_2.inp 1.75019865 OK ( 0.10 sec) 12_exvdw_12_exei_list_2_c.inp 1.75019865 OK ( 0.12 sec) 12_exvdw_12_exei_list_empty.inp -3.230293213 OK ( 0.13 sec) H2O-1-fues.inp 0.01536775078 OK ( 0.08 sec) ignore.inp -9.116365366e-07 OK ( 0.12 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-14 (256 of 308) done in 7.59 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-2 H2O_B2GPPLYP.inp -76.27903699 OK ( 6.27 sec) H2O_DSD-BLYP.inp -76.31130583 OK ( 5.82 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-double-hybrid-2 (257 of 308) done in 12.09 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-excl-R ethanol_both_rcut10.0_e1-1_v1-1___R.inp -0.0678252853 OK ( 0.33 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_R.inp -0.05139945659 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSR.inp -0.04178742499 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-1__SR.inp -0.05821330393 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2___R.inp -0.05251937349 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_R.inp -0.03609354478 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSR.inp -0.0264861286 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-2__SR.inp -0.04291200754 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3___R.inp -0.0498707224 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_R.inp -0.03344489369 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSR.inp -0.02384080977 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SR.inp -0.04026668872 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4___R.inp -0.0497845867 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_R.inp -0.03335875799 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSR.inp -0.02375481959 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-1_v1-4__SR.inp -0.04018069854 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1___R.inp -0.03976740626 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_R.inp -0.03553466446 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSR.inp -0.02803934178 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-2_v1-1__SR.inp -0.03227213372 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-2_v1-2___R.inp -0.02446149445 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_R.inp -0.02022875265 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSR.inp -0.01273804539 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-2__SR.inp -0.01697083734 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-2_v1-3___R.inp -0.02181284336 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_R.inp -0.01758010156 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSR.inp -0.01009272656 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-3__SR.inp -0.01432551851 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4___R.inp -0.02172670766 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_R.inp -0.01749396586 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSR.inp -0.01000673638 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-2_v1-4__SR.inp -0.01423952833 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1___R.inp -0.02523848585 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_R.inp -0.02377961935 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSR.inp -0.01945936001 OK ( 0.26 sec) ethanol_both_rcut10.0_e1-3_v1-1__SR.inp -0.02091827657 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-2___R.inp -0.009932574038 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_R.inp -0.008473707539 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSR.inp -0.004158063626 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2__SR.inp -0.005616980182 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3___R.inp -0.007283922947 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_R.inp -0.005825056448 OK ( 0.25 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSR.inp -0.001512744798 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-3__SR.inp -0.002971661354 OK ( 0.27 sec) ethanol_both_rcut10.0_e1-3_v1-4___R.inp -0.007197787249 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_R.inp -0.00573892075 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSR.inp -0.001426754616 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-3_v1-4__SR.inp -0.002885671172 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-1___R.inp -0.01773146554 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_R.inp -0.01773817325 OK ( 0.19 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSR.inp -0.01606379995 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-1__SR.inp -0.0160571423 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2___R.inp -0.002425553728 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_R.inp -0.002432261438 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSR.inp -0.0007625035672 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-2__SR.inp -0.0007558459152 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-4_v1-3___R.inp 0.0002230973627 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_R.inp 0.0002163896534 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSR.inp 0.001882815261 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-4_v1-3__SR.inp 0.001889472913 OK ( 0.24 sec) ethanol_both_rcut10.0_e1-4_v1-4___R.inp 0.00030923306 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_R.inp 0.0003025253507 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSR.inp 0.001968805442 OK ( 0.21 sec) ethanol_both_rcut10.0_e1-4_v1-4__SR.inp 0.001975463094 OK ( 0.17 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-excl-R (258 of 308) done in 13.41 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-excl-G ethanol_both_rcut10.0_e1-1_v1-1___G.inp -0.06387978907 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-1_R_G.inp -0.04744725265 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-1_v1-1_RSG.inp -0.04108895606 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-1__SG.inp -0.05752149266 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2___G.inp -0.04857387726 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-1_v1-2_R_G.inp -0.03214134084 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-2_RSG.inp -0.02578765968 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-2__SG.inp -0.04222019627 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-1_v1-3___G.inp -0.04592522616 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_R_G.inp -0.02949268975 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3_RSG.inp -0.02314234085 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-3__SG.inp -0.03957487745 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4___G.inp -0.04583909047 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-1_v1-4_R_G.inp -0.02940655405 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4_RSG.inp -0.02305635067 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-1_v1-4__SG.inp -0.03948888726 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-1___G.inp -0.03582191002 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-1_R_G.inp -0.03158246052 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-1_RSG.inp -0.02734087286 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-1__SG.inp -0.03158032245 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-2___G.inp -0.02051599821 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-2_R_G.inp -0.01627654871 OK ( 0.12 sec) ethanol_both_rcut10.0_e1-2_v1-2_RSG.inp -0.01203957647 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-2__SG.inp -0.01627902607 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-2_v1-3___G.inp -0.01786734712 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-2_v1-3_R_G.inp -0.01362789762 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-2_v1-3_RSG.inp -0.009394257642 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-3__SG.inp -0.01363370724 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-2_v1-4___G.inp -0.01778121143 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_R_G.inp -0.01354176192 OK ( 0.20 sec) ethanol_both_rcut10.0_e1-2_v1-4_RSG.inp -0.009308267461 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-2_v1-4__SG.inp -0.01354771706 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-1___G.inp -0.02129298962 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-1_R_G.inp -0.01982741541 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-1_RSG.inp -0.01876089109 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-3_v1-1__SG.inp -0.0202264653 OK ( 0.22 sec) ethanol_both_rcut10.0_e1-3_v1-2___G.inp -0.005987077806 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-3_v1-2_R_G.inp -0.004521503598 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-2_RSG.inp -0.003459594703 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-2__SG.inp -0.004925168911 OK ( 0.23 sec) ethanol_both_rcut10.0_e1-3_v1-3___G.inp -0.003338426715 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-3_v1-3_R_G.inp -0.001872852507 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3_RSG.inp -0.0008142758753 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-3_v1-3__SG.inp -0.002279850083 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4___G.inp -0.003252291018 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4_R_G.inp -0.00178671681 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-3_v1-4_RSG.inp -0.0007282856936 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-3_v1-4__SG.inp -0.002193859902 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1___G.inp -0.01378596931 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-1_R_G.inp -0.01378596931 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-1_RSG.inp -0.01536533103 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-1__SG.inp -0.01536533103 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2___G.inp 0.001519942503 OK ( 0.13 sec) ethanol_both_rcut10.0_e1-4_v1-2_R_G.inp 0.001519942503 OK ( 0.14 sec) ethanol_both_rcut10.0_e1-4_v1-2_RSG.inp -6.403464473e-05 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-2__SG.inp -6.403464472e-05 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-3___G.inp 0.004168593594 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_R_G.inp 0.004168593594 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3_RSG.inp 0.002581284183 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-3__SG.inp 0.002581284183 OK ( 0.15 sec) ethanol_both_rcut10.0_e1-4_v1-4___G.inp 0.004254729291 OK ( 0.17 sec) ethanol_both_rcut10.0_e1-4_v1-4_R_G.inp 0.004254729291 OK ( 0.16 sec) ethanol_both_rcut10.0_e1-4_v1-4_RSG.inp 0.002667274365 OK ( 0.18 sec) ethanol_both_rcut10.0_e1-4_v1-4__SG.inp 0.002667274365 OK ( 0.17 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-excl-G (259 of 308) done in 10.20 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/FE/regtest-1 Solv_alch_chng.inp -7.367677434 OK ( 3.07 sec) Solv_alch_chng_dist.inp -7.367677434 OK ( 2.83 sec) Solv_alch_chng_simpl.inp -7.367677434 OK ( 3.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/FE/regtest-1 (260 of 308) done in 8.90 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-2 H2O-c.inp -16.68704759 OK ( 2.27 sec) H2O-sl.inp -16.68704759 OK ( 1.71 sec) H2O-lsd-c.inp -16.68704759 OK ( 2.35 sec) H2O-lsd-sl.inp -16.68704759 OK ( 2.12 sec) H2O-lsd-c_ic.inp -16.68704759 OK ( 1.01 sec) H2O-lsd-sl_ic.inp -16.68704759 OK ( 2.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hfx-2 (261 of 308) done in 11.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-shell-pol input_rigid.inp -178.8364924 OK ( 16.06 sec) input_shell.inp -178.8364924 OK ( 10.04 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-shell-pol (262 of 308) done in 26.10 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hybrid-1 H2O-hybrid-bhandh.inp -75.9048212 OK ( 3.92 sec) H2O-hybrid-bhandhlyp.inp -76.33558053 OK ( 2.66 sec) H2O-hybrid-pbe0.inp -76.31995335 OK ( 1.69 sec) H2O-hybrid-b3lyp.inp -76.3733894 OK ( 1.78 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-hybrid-1 (263 of 308) done in 10.05 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-as h2o.inp -17.12434837 OK ( 3.84 sec) be.inp -14.49107601 OK ( 3.75 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-as (264 of 308) done in 7.59 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-3 c_27_CdPt3.inp - OK ( 0.08 sec) c_27_CdSb.inp - OK ( 0.10 sec) c_27_Cementite.inp - OK ( 0.09 sec) c_27_CNCl.inp - OK ( 0.07 sec) c_27_Co2Si.inp - OK ( 0.09 sec) c_27_CrB.inp - OK ( 0.10 sec) c_27_Cu3Sb.inp - OK ( 0.10 sec) c_27_CuSbS2.inp - OK ( 0.08 sec) c_27_CuTe.inp - OK ( 0.07 sec) c_27_Fe2C.inp - OK ( 0.08 sec) c_27_FeB.inp - OK ( 0.11 sec) c_27_FeS2.inp - OK ( 0.09 sec) c_27_Ga3Pt5.inp - OK ( 0.13 sec) c_27_GeS.inp - OK ( 0.08 sec) c_27_gPu.inp - OK ( 0.05 sec) c_27_HgCl2.inp - OK ( 0.06 sec) c_27_I2.inp - OK ( 0.06 sec) c_27_KCNS.inp - OK ( 0.06 sec) c_27_MgB2C2.inp - OK ( 0.12 sec) c_27_MgB4.inp - OK ( 0.12 sec) c_27_MnP.inp - OK ( 0.09 sec) c_27_MoPt2.inp - OK ( 0.07 sec) c_27_PbCl2.inp - OK ( 0.08 sec) c_27_PtSn4.inp - OK ( 0.07 sec) c_27_ReSi2.inp - OK ( 0.09 sec) c_27_Sb2O3.inp - OK ( 0.08 sec) c_27_Sb2S3.inp - OK ( 0.09 sec) c_27_sGa.inp - OK ( 0.10 sec) c_27_SnS.inp - OK ( 0.18 sec) c_27_SSi2.inp - OK ( 0.09 sec) c_27_TiO2.inp - OK ( 0.15 sec) c_27_TiS2.inp - OK ( 0.07 sec) c_27_TlF.inp - OK ( 0.07 sec) c_28_aHg.inp - OK ( 0.08 sec) c_28_arsenic.inp - OK ( 0.07 sec) c_28_bPo.inp - OK ( 0.06 sec) c_28_CO.inp - OK ( 0.05 sec) c_28_corundum.inp - OK ( 0.10 sec) c_28_CoU.inp - OK ( 0.07 sec) c_28_CuPt.inp - OK ( 0.07 sec) c_28_Ga4Ni.inp - OK ( 0.08 sec) c_28_NH3.inp - OK ( 0.08 sec) c_28_NiSSb.inp - OK ( 0.07 sec) c_29_Al12W.inp - OK ( 0.08 sec) c_29_aN2.inp - OK ( 0.06 sec) c_29_BC8.inp - OK ( 0.06 sec) c_29_bixbyite.inp - OK ( 0.16 sec) c_29_SC16.inp - OK ( 0.10 sec) c_29_skutterudite.inp - OK ( 0.08 sec) c_2_aPu.inp - OK ( 0.09 sec) c_2_Cf.inp - OK ( 0.07 sec) c_2_P2I4.inp - OK ( 0.08 sec) c_31_aMn.inp - OK ( 0.12 sec) c_31_AsCu3S4.inp - OK ( 0.07 sec) c_31_C3Pu2.inp - OK ( 0.09 sec) c_31_cl16.inp - OK ( 0.08 sec) c_31_Cu5Zn8.inp - OK ( 0.12 sec) c_31_Fe4C.inp - OK ( 0.09 sec) c_31_MgAgAs.inp - OK ( 0.13 sec) c_31_MgSnCu4.inp - OK ( 0.12 sec) c_31_SiF4.inp - OK ( 0.11 sec) c_31_sulvanite.inp - OK ( 0.10 sec) c_31_zincblende.inp - OK ( 0.12 sec) c_32_Ag2O.inp - OK ( 0.09 sec) c_32_aPo.inp - OK ( 0.10 sec) c_32_aReO3.inp - OK ( 0.11 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-3 (265 of 308) done in 5.93 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rtp-1 H2plus-rtp.inp -0.5280970656 OK ( 6.76 sec) H2plus-rtp-1.inp -0.5280970656 OK ( 0.94 sec) H2-rtp.inp -0.9022396835 OK ( 1.64 sec) H2-emd.inp -0.9022400194 OK ( 1.72 sec) H2plus-emd-1.inp -0.650541654 OK ( 1.15 sec) H2plus-emd.inp -0.6404551279 OK ( 2.17 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-rtp-1 (266 of 308) done in 14.39 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/FARMING/regtest-1 farming-1.inp - OK ( 1.70 sec) farming-2.inp - OK ( 1.39 sec) farming-3.inp - OK ( 0.50 sec) farming-4.inp - OK ( 1.21 sec) farming-5.inp - OK ( 1.13 sec) farming-6.inp - OK ( 0.54 sec) farming-7.inp - OK ( 0.85 sec) farming-8.inp - OK ( 0.73 sec) farming-9.inp - OK ( 0.15 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/FARMING/regtest-1 (267 of 308) done in 8.20 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-1 c_10_aB.inp - OK ( 0.19 sec) c_10_Al3Ni2.inp - OK ( 0.06 sec) c_10_aSm.inp - OK ( 0.09 sec) c_10_BaPtSb.inp - OK ( 0.08 sec) c_10_bB.inp - OK ( 0.40 sec) c_10_Bi2Te3.inp - OK ( 0.10 sec) c_10_bO2.inp - OK ( 0.07 sec) c_10_CaC6.inp - OK ( 0.07 sec) c_10_caswellsiverite.inp - OK ( 0.08 sec) c_10_Fe7W6.inp - OK ( 0.11 sec) c_10_H3Ho.inp - OK ( 0.11 sec) c_10_hgraphite.inp - OK ( 0.10 sec) c_10_LiNbO3.inp - OK ( 0.09 sec) c_10_Mo2B5.inp - OK ( 0.10 sec) c_10_omega.inp - OK ( 0.09 sec) c_10_WC.inp - OK ( 0.08 sec) c_12_Al2CdS4.inp - OK ( 0.08 sec) c_12_BPO4.inp - OK ( 0.09 sec) c_13_MoNi4.inp - OK ( 0.08 sec) c_13_PdS.inp - OK ( 0.10 sec) c_13_Te4Ti5.inp - OK ( 0.10 sec) c_14_cristaobalite.inp - OK ( 0.09 sec) c_14_keatite.inp - OK ( 0.11 sec) c_14_ST12.inp - OK ( 0.07 sec) c_15_BaS3.inp - OK ( 0.06 sec) c_15_chalcopyrite.inp - OK ( 0.07 sec) c_15_PZT.inp - OK ( 0.06 sec) c_15_stannite.inp - OK ( 0.09 sec) c_17_Al2Cu.inp - OK ( 0.08 sec) c_17_Al3Ti.inp - OK ( 0.10 sec) c_17_Al3Zr.inp - OK ( 0.13 sec) c_17_Al4Ba.inp - OK ( 0.12 sec) c_17_anatase.inp - OK ( 0.09 sec) c_17_aPa.inp - OK ( 0.07 sec) c_17_AsCuSiZr.inp - OK ( 0.09 sec) c_17_AuCu.inp - OK ( 0.07 sec) c_17_B50.inp - OK ( 0.22 sec) c_17_bBeO.inp - OK ( 0.08 sec) c_17_BCT5Si.inp - OK ( 0.06 sec) c_17_bNp.inp - OK ( 0.06 sec) c_17_bSn.inp - OK ( 0.07 sec) c_17_bU.inp - OK ( 0.09 sec) c_17_Cu2Sb.inp - OK ( 0.09 sec) c_17_CuTi3.inp - OK ( 0.10 sec) c_17_Ga2Hf.inp - OK ( 0.11 sec) c_17_gCuTi.inp - OK ( 0.15 sec) c_17_HoCoGa5.inp - OK ( 0.10 sec) c_17_In2S3.inp - OK ( 0.13 sec) c_17_In.inp - OK ( 0.08 sec) c_17_Ir3Si.inp - OK ( 0.10 sec) c_17_Mn12Th.inp - OK ( 0.10 sec) c_17_Mn3O4.inp - OK ( 0.10 sec) c_17_MoB.inp - OK ( 0.09 sec) c_17_MoSi2.inp - OK ( 0.07 sec) c_17_N2.inp - OK ( 0.08 sec) c_17_NbNi8.inp - OK ( 0.08 sec) c_17_NbP.inp - OK ( 0.12 sec) c_17_PbO.inp - OK ( 0.11 sec) c_17_PPr4.inp - OK ( 0.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-1 (268 of 308) done in 5.92 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-2 c_17_PtS.inp - OK ( 0.07 sec) c_17_rutile.inp - OK ( 0.10 sec) c_17_sCrFe.inp - OK ( 0.13 sec) c_17_SeTl.inp - OK ( 0.07 sec) c_17_Si2U3.inp - OK ( 0.06 sec) c_17_SiU3.inp - OK ( 0.08 sec) c_17_TCC.inp - OK ( 0.07 sec) c_17_ThH2.inp - OK ( 0.08 sec) c_17_V4Zn5.inp - OK ( 0.10 sec) c_17_zircon.inp - OK ( 0.12 sec) c_1_AsKSe2.inp - OK ( 0.09 sec) c_1_FeS2.inp - OK ( 0.10 sec) c_21_bainite.inp - OK ( 0.10 sec) c_21_bquartz.inp - OK ( 0.08 sec) c_21_CrSi2.inp - OK ( 0.08 sec) c_21_Mg2Ni.inp - OK ( 0.07 sec) c_22_Al5C3N.inp - OK ( 0.10 sec) c_22_bgraphite.inp - OK ( 0.06 sec) c_22_BN.inp - OK ( 0.08 sec) c_22_moissanite4.inp - OK ( 0.07 sec) c_22_moissanite6.inp - OK ( 0.08 sec) c_22_wurzite.inp - OK ( 0.09 sec) c_23_calcite.inp - OK ( 0.07 sec) c_23_Fe2P.inp - OK ( 0.07 sec) c_23_KAgCN2.inp - OK ( 0.11 sec) c_24_aLa.inp - OK ( 0.09 sec) c_24_AlB4Mg.inp - OK ( 0.12 sec) c_24_AlCCr2.inp - OK ( 0.09 sec) c_24_AlN3Ti4.inp - OK ( 0.12 sec) c_24_AsTi.inp - OK ( 0.10 sec) c_24_BNk.inp - OK ( 0.11 sec) c_24_CaCu5.inp - OK ( 0.08 sec) c_24_CaIn2.inp - OK ( 0.08 sec) c_24_CMo.inp - OK ( 0.12 sec) c_24_CoSn.inp - OK ( 0.10 sec) c_24_Ctb.inp - OK ( 0.09 sec) c_24_Cu2Te.inp - OK ( 0.06 sec) c_24_CuS.inp - OK ( 0.09 sec) c_24_graphite.inp - OK ( 0.07 sec) c_24_hcpA3.inp - OK ( 0.07 sec) c_24_idealo.inp - OK ( 0.06 sec) c_24_InNi2.inp - OK ( 0.08 sec) c_24_lavesC14.inp - OK ( 0.09 sec) c_24_lavesC36.inp - OK ( 0.12 sec) c_24_Li3N.inp - OK ( 0.07 sec) c_24_LiBC.inp - OK ( 0.09 sec) c_24_londsalite.inp - OK ( 0.08 sec) c_24_MoS2.inp - OK ( 0.10 sec) c_24_Na3As.inp - OK ( 0.07 sec) c_24_Ni3Sn.inp - OK ( 0.08 sec) c_24_NiAs.inp - OK ( 0.07 sec) c_24_sHex.inp - OK ( 0.09 sec) c_24_tridymite.inp - OK ( 0.09 sec) c_24_W2B5.inp - OK ( 0.11 sec) c_25_AgAuSe.inp - OK ( 0.11 sec) c_25_AlPS4.inp - OK ( 0.09 sec) c_25_BaS3.inp - OK ( 0.10 sec) c_27_aIrV.inp - OK ( 0.06 sec) c_27_aNp.inp - OK ( 0.06 sec) c_27_aS.inp - OK ( 0.09 sec) c_27_aU.inp - OK ( 0.05 sec) c_27_bP.inp - OK ( 0.06 sec) c_27_C3Cr7.inp - OK ( 0.15 sec) c_27_CaCl2.inp - OK ( 0.09 sec) c_27_CaTiO3.inp - OK ( 0.10 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-2 (269 of 308) done in 5.69 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-2 HeH-noconstraint.inp -3.010674466 OK ( 2.15 sec) He+-noconstraint.inp -2.050079345 OK ( 0.64 sec) H-noconstraint.inp -0.4573446578 OK ( 0.46 sec) HeH-cdft-1.inp 1.200733562 OK ( 0.39 sec) HeH-cdft-2.inp 1.599542797 OK ( 0.43 sec) HeH-cdft-3.inp 1.415849431 OK ( 0.48 sec) HeH-cdft-4.inp 1.707100731 OK ( 0.51 sec) HeH-cdft-9.inp - OK ( 0.54 sec) HeH-cdft-5.inp 0.1451730893 OK ( 0.89 sec) HeH-cdft-6.inp 0.1451730893 OK ( 0.71 sec) HeH-cdft-7.inp 0.1451730893 OK ( 0.92 sec) HeH-cdft-8.inp 1.415849431 OK ( 0.38 sec) HeH-cdft-10.inp - OK ( 0.65 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-2 (270 of 308) done in 9.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NEB/regtest-2 2gly_DIIS-OEP-NEB.inp -1.278513836 OK ( 0.92 sec) 2gly_DIIS-NEB.inp -2.627260025 OK ( 0.99 sec) 2gly_DIIS-SD-NEB.inp -0.9269735247 OK ( 0.68 sec) 2gly_DIIS-SD-2.inp -1.064907754 OK ( 0.84 sec) 2gly_DIIS-DNEB.inp -1.919893374 OK ( 0.81 sec) 2gly_DIIS-SM.inp 1.758206413 OK ( 0.72 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NEB/regtest-2 (271 of 308) done in 4.96 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-3 ch2o-nmr-nics-1.inp 1896.44 OK ( 16.89 sec) h2o-nmr-nics-1.inp 62.4978 OK ( 5.79 sec) no-gapw-nics.inp 16507 OK ( 4.80 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-3 (272 of 308) done in 27.47 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-elpa-qr si128-elpa.inp 0.2415004852 OK ( 4.00 sec) si128-elpa-qr.inp 0.2415004852 OK ( 2.50 sec) si128-elpa-qr-unsafe.inp 0.2415004852 OK ( 2.64 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-elpa-qr (273 of 308) done in 9.15 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-2 He_nmr_full.inp 198.893 OK ( 14.72 sec) he2_bug_disp.inp 144.732 OK ( 1.55 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-nmr-2 (274 of 308) done in 16.26 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-3-1 HeH-noconstraint.inp -3.010674466 OK ( 1.76 sec) HeH-cdft-state-1.inp 0.04840644455 OK ( 3.64 sec) HeH-cdft-state-2-reversed.inp -1.819391902 OK ( 6.78 sec) HeH-mixed-cdft-reversed-1.inp 616.6416036 OK ( 0.88 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-cdft-3-1 (275 of 308) done in 13.07 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-5 c_8_aquartz.inp - OK ( 0.08 sec) c_8_Fe2P.inp - OK ( 0.09 sec) c_8_gSe.inp - OK ( 0.05 sec) c_8_Ni3S2.inp - OK ( 0.06 sec) c_9_LiNbO3.inp - OK ( 0.07 sec) c_9_moissanite.inp - OK ( 0.08 sec) c_9_NiS.inp - OK ( 0.08 sec) c_s24_CrCl3.inp - OK ( 0.10 sec) G_C1.inp - OK ( 0.06 sec) G_C2h.inp - OK ( 0.06 sec) G_C2.inp - OK ( 0.09 sec) G_C2v.inp - OK ( 0.06 sec) G_C3h.inp - OK ( 0.07 sec) G_C3.inp - OK ( 0.06 sec) G_C3v.inp - OK ( 0.05 sec) G_C4h.inp - OK ( 0.05 sec) G_C4.inp - OK ( 0.07 sec) G_C4v.inp - OK ( 0.07 sec) G_C5h.inp - OK ( 0.06 sec) G_C5.inp - OK ( 0.07 sec) G_C5v.inp - OK ( 0.05 sec) G_C6h.inp - OK ( 0.07 sec) G_C6.inp - OK ( 0.07 sec) G_C6v.inp - OK ( 0.06 sec) G_C7h.inp - OK ( 0.06 sec) G_C7.inp - OK ( 0.07 sec) G_C7v.inp - OK ( 0.06 sec) G_C8h.inp - OK ( 0.06 sec) G_C8.inp - OK ( 0.06 sec) G_C8v.inp - OK ( 0.06 sec) G_Ci.inp - OK ( 0.06 sec) G_Cinfv.inp - OK ( 0.07 sec) G_Cs.inp - OK ( 0.05 sec) G_D2d.inp - OK ( 0.07 sec) G_D2h.inp - OK ( 0.08 sec) G_D2.inp - OK ( 0.08 sec) G_D3d.inp - OK ( 0.08 sec) G_D3h.inp - OK ( 0.06 sec) G_D3.inp - OK ( 0.08 sec) G_D4d.inp - OK ( 0.05 sec) G_D4h.inp - OK ( 0.08 sec) G_D4.inp - OK ( 0.08 sec) G_D5d.inp - OK ( 0.08 sec) G_D5h.inp - OK ( 0.08 sec) G_D5.inp - OK ( 0.08 sec) G_D6d.inp - OK ( 0.09 sec) G_D6h.inp - OK ( 0.08 sec) G_D6.inp - OK ( 0.07 sec) G_D7d.inp - OK ( 0.10 sec) G_D7h.inp - OK ( 0.06 sec) G_D7.inp - OK ( 0.06 sec) G_D8d.inp - OK ( 0.07 sec) G_D8h.inp - OK ( 0.07 sec) G_D8.inp - OK ( 0.08 sec) G_Dinfh.inp - OK ( 0.06 sec) G_Ih.inp - OK ( 0.07 sec) G_I.inp - OK ( 0.10 sec) G_Kh.inp - OK ( 0.07 sec) G_Oh.inp - OK ( 0.08 sec) G_O.inp - OK ( 0.08 sec) G_S4.inp - OK ( 0.06 sec) G_S6.inp - OK ( 0.07 sec) G_S8.inp - OK ( 0.07 sec) G_Td.inp - OK ( 0.07 sec) G_Th.inp - OK ( 0.06 sec) G_T.inp - OK ( 0.09 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sym-5 (276 of 308) done in 4.66 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-9 H2O-32_NVT_CSVR_globF.inp -0.5944943696 OK ( 0.70 sec) H2O-32_NVT_CSVR_glob.inp -0.6061587604 OK ( 0.28 sec) H2O-32_NVT_CSVR_globR.inp -0.5944943704 OK ( 0.28 sec) H2O-32_NVT_CSVR_massF.inp -0.4031156657 OK ( 0.43 sec) H2O-32_NVT_CSVR_mass.inp -0.4412803621 OK ( 0.39 sec) H2O-32_NVT_CSVR_massR.inp -0.4031156657 OK ( 0.38 sec) H2O-32_NVT_CSVR_molF.inp -0.6064773006 OK ( 0.50 sec) H2O-32_NVT_CSVR_mol.inp -0.6089039327 OK ( 0.33 sec) H2O-32_NVT_CSVR_molR.inp -0.6064773011 OK ( 0.29 sec) H2O-32_NPT_CVSR.inp -0.5994860602 OK ( 0.32 sec) H2O-32_NPT_CVSR_R.inp -0.6034581298 OK ( 0.28 sec) H2O-32_NPT_CVSR_NOSE.inp -0.598703933 OK ( 0.31 sec) H2O-32_NPT_CVSR_NOSE_R.inp -0.6091581396 OK ( 0.30 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-9 (277 of 308) done in 4.78 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-refine-2 h2o_ot_chol_1.inp -17.09532118 OK ( 3.55 sec) h2o_ot_chol_diis_1.inp -17.13847257 OK ( 0.53 sec) h2o_ot_lwdn_1.inp -17.0960722 OK ( 0.56 sec) h2o_ot_lwdn_diis_1.inp -17.13832135 OK ( 0.47 sec) o2_ot_chol_1.inp -31.70785813 OK ( 4.95 sec) o2_ot_chol_diis_1.inp -31.82229826 OK ( 0.68 sec) o2_ot_lwdn_1.inp -31.70373819 OK ( 2.73 sec) o2_ot_lwdn_diis_1.inp -31.81621403 OK ( 2.19 sec) h2o_ot_precond_2.inp -15.99989408 OK ( 1.47 sec) h2o_ot_precond_3.inp -15.99989408 OK ( 0.37 sec) h2o_ot_precond_5.inp -15.99918948 OK ( 0.32 sec) h2o_ot_precond_6.inp -15.99918948 OK ( 0.30 sec) h2o_ot_precond_7.inp -15.97103079 OK ( 0.31 sec) h2o_ot_precond_8.inp -15.97103079 OK ( 0.25 sec) h2o_ot_precond_10.inp -16.03148125 OK ( 0.30 sec) h2o_ot_precond_11.inp -16.03148125 OK ( 0.25 sec) no_ot_precond_2.inp -24.42342774 OK ( 3.54 sec) no_ot_precond_3.inp -24.42342774 OK ( 0.37 sec) no_ot_precond_5.inp -24.52785847 OK ( 0.43 sec) no_ot_precond_6.inp -24.52785847 OK ( 0.35 sec) no_ot_precond_7.inp -24.50843742 OK ( 0.35 sec) no_ot_precond_8.inp -24.50843742 OK ( 0.37 sec) no_ot_precond_10.inp -24.51330399 OK ( 0.32 sec) no_ot_precond_11.inp -24.51330399 OK ( 0.38 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-refine-2 (278 of 308) done in 25.34 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-spin-spin-1 ch4-gapw-issc-1.inp - OK ( 7.14 sec) ch4-gapw-issc-2.inp 1.124131342 OK ( 5.01 sec) no-gapw-issc-1.inp 241.1487819 OK ( 4.81 sec) nh3-issc-op-1.inp 18.40828424 OK ( 0.69 sec) ch4-gapw-issc-pso-1.inp 3.86542 OK ( 1.69 sec) he-polar-1.inp 13.6258 OK ( 0.81 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-spin-spin-1 (279 of 308) done in 20.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-13 pc-222.inp -17.62196412 OK ( 3.85 sec) check_ex_14.inp 0.005020140884 OK ( 0.08 sec) test_ex_14.inp 0.005020140884 OK ( 0.08 sec) si_muc_cell_opt.inp -2.722228621 OK ( 0.09 sec) H2O2_auto_excl.inp 1.344430914 OK ( 0.05 sec) H2O2_topo_excl.inp 1.351188671 OK ( 0.05 sec) SF6_auto_excl.inp 0.03655409037 OK ( 0.05 sec) SF6_topo_excl.inp 0.0505048798 OK ( 0.05 sec) Pt_1H2O_eam_tersoff.inp -0.323317212 OK ( 0.07 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-13 (280 of 308) done in 4.36 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-optbas H2O-ref.inp -17.02896605 OK ( 6.16 sec) H2-ref.inp -1.118249892 OK ( 2.41 sec) opt-1.inp -469.16008 OK ( 13.64 sec) opt-2.inp -552.79835 OK ( 4.02 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-optbas (281 of 308) done in 26.24 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NEB/regtest-1 2gly_B-NEB.inp -0.2572256878 OK ( 0.95 sec) 2gly_CI-NEB.inp -0.1892553729 OK ( 1.02 sec) 2gly_EB-NEB.inp 49.2731937 OK ( 0.89 sec) 2gly_IT-NEB.inp 0.3851882846 OK ( 0.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NEB/regtest-1 (282 of 308) done in 3.60 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-refine-3 h2o_ot_lwdn_on_the_fly_l1.inp -17.13045716 OK ( 4.29 sec) h2o_ot_poly_on_the_fly_l1.inp -17.13045716 OK ( 0.71 sec) o2_ot_lwdn_on_the_fly_l1.inp -31.708152 OK ( 5.97 sec) o2_ot_poly_on_the_fly_l1.inp -31.708152 OK ( 0.84 sec) h2o_ot_refine_3.inp -17.08884672 OK ( 1.38 sec) h2o_ot_refine_4.inp -17.11857283 OK ( 0.45 sec) o2_ot_refine_3.inp -31.60858514 OK ( 0.72 sec) o2_ot_refine_4.inp -31.58768163 OK ( 0.88 sec) h2o_ot_precond_1.inp -16.05766867 OK ( 0.68 sec) h2o_ot_precond_2.inp -16.0679008 OK ( 0.34 sec) h2o_ot_precond_3.inp -16.0255985 OK ( 0.47 sec) h2o_ot_precond_4.inp -15.85782186 OK ( 0.40 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-ot-refine-3 (283 of 308) done in 17.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS C.inp -5.338630598 OK ( 3.17 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS (284 of 308) done in 3.17 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/FE/regtest-3 Solv_alch_chng.inp -7.297214097 OK ( 2.23 sec) Solv_alch_chng_res.inp -7.141371812 OK ( 1.40 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/FE/regtest-3 (285 of 308) done in 3.63 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-11 H2O-32_NVT_CSVR_gen1.inp -0.6092080761 OK ( 0.66 sec) H2O-32_NVT_CSVR_gen2.inp -0.5321335926 OK ( 0.34 sec) H2O-32_NVT_CSVR_gen3.inp -0.5001138935 OK ( 0.42 sec) H2O-32_NVT_NOSE_gen_noCNS0.inp -0.492823651 OK ( 0.40 sec) H2O-32_NVT_CSVR_gen_noCNS1.inp -0.5092728883 OK ( 0.35 sec) H2O-32_NVT_CSVR_gen_noCNS1_R.inp -0.4582446175 OK ( 0.43 sec) H2O-32_NVT_CSVR_gen_noCNS2.inp -0.5050863273 OK ( 0.32 sec) H2O-32_NVT_CSVR_gen_noCNS2_R.inp -0.4489966899 OK ( 0.30 sec) H2O-32_NVT_NOSE_gen_noCNS1.inp -0.4957916353 OK ( 0.33 sec) H2O-32_NVT_NOSE_gen_noCNS1_R.inp -0.4941118741 OK ( 0.27 sec) H2O-32_NVT_NOSE_gen_noCNS2.inp -0.4845110684 OK ( 0.28 sec) H2O-32_NVT_NOSE_gen_noCNS2_R.inp -0.4704073977 OK ( 0.35 sec) H2O-32_NVT_CSVR_gen_noCNS3.inp -0.5050863273 OK ( 0.25 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-11 (286 of 308) done in 4.70 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/TAMC/regtest dimer.inp -31.33601076 OK ( 13.65 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/TAMC/regtest (287 of 308) done in 13.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mom-1 h2o_pbe_gs.inp -17.22362524 OK ( 3.55 sec) h2o_pbe_mom_s1.inp -16.95846444 OK ( 0.83 sec) h2o_pbe_mom_s2.inp -16.85959057 OK ( 1.13 sec) h2o_pbe_mom_s3.inp -16.81975343 OK ( 1.15 sec) h2o_pbe_t1.inp -16.96729858 OK ( 4.56 sec) h2o_pbe_mom_t2.inp -16.87080862 OK ( 2.16 sec) h2o_pbe_mom_t3.inp -16.82720533 OK ( 0.95 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-mom-1 (288 of 308) done in 14.33 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sto H2O_t1.inp -75.6596891 OK ( 5.88 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-sto (289 of 308) done in 5.88 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pao-3 He_ref.inp -2.889334869 OK ( 1.29 sec) He_pao_initguess_exp.inp -2.888972913 OK ( 0.97 sec) He_pao_initguess_fock.inp -2.888972913 OK ( 0.38 sec) He_pao_initguess_rotinv.inp -2.888972913 OK ( 0.37 sec) He_pao_initguess_gth.inp -2.888972913 OK ( 0.41 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-pao-3 (290 of 308) done in 3.43 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/DFTB/regtest-debug ch2o_t01.inp 0.7122767748 OK ( 1.57 sec) ch2o_t02.inp 0.7122767748 OK ( 0.44 sec) ch2o_t03.inp 0.7555342178 OK ( 0.76 sec) ch2o_t04.inp 0.7187561347 OK ( 0.60 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/DFTB/regtest-debug (291 of 308) done in 3.38 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/optimize_input/regtest-1 argon-ref.inp - OK ( 0.10 sec) driver.inp 107.2347064 OK ( 0.41 sec) driver-restart.inp 107.6965059 OK ( 0.87 sec) driver-stride.inp 107.2343389 OK ( 0.31 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/optimize_input/regtest-1 (292 of 308) done in 1.69 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SWARM/regtest-glbopt-1 LJ10_minhop_1.inp -0.026595092 OK ( 1.56 sec) LJ10_minhop_2.inp -0.028422124 OK ( 1.07 sec) LJ10_mincrawl_1.inp -0.028422186 OK ( 5.58 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SWARM/regtest-glbopt-1 (293 of 308) done in 8.20 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/FE/regtest-2 Solv_alch_chng.inp -7.320039266 OK ( 1.91 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/FE/regtest-2 (294 of 308) done in 1.91 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NEB/regtest-3 2gly_IT-NEB.inp -0.2521819866 OK ( 0.57 sec) 2gly_IT-NEB-res.inp 0.3851882846 OK ( 0.74 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/NEB/regtest-3 (295 of 308) done in 1.31 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-spgr copper.inp 225 OK ( 3.07 sec) quartz.inp 154 OK ( 8.39 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-spgr (296 of 308) done in 11.46 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-properties/resp CH3OH_nonperiodic.inp 4.41829 OK ( 6.36 sec) CH3OH_periodic.inp 2.456029 OK ( 0.39 sec) graphite.inp -1.073313 OK ( 1.09 sec) CH3OH_periodic_repeat.inp -4.871712 OK ( 0.47 sec) graphite_REPEAT.inp 0.006058 OK ( 0.68 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-properties/resp (297 of 308) done in 8.98 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-field efield.inp - OK ( 0.43 sec) dfield.inp - OK ( 0.12 sec) efield_md.inp 0.003747604587 OK ( 1.00 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-field (298 of 308) done in 1.55 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-gauss gsscs-gsscs.inp -0.1571932493 OK ( 0.04 sec) gss-gsscs.inp -0.1789539142 OK ( 0.05 sec) gss-gss.inp -0.1414271406 OK ( 0.05 sec) gss-pntcs.inp -0.1666364174 OK ( 0.04 sec) pntcs-gsscs.inp -0.2063489269 OK ( 0.05 sec) pntcs-pntcs.inp -0.2025709391 OK ( 0.06 sec) pnt-gsscs.inp -0.2137892929 OK ( 0.06 sec) pnt-gss.inp -0.1910652897 OK ( 0.05 sec) pnt-pntcs.inp -0.2068577256 OK ( 0.05 sec) pnt-pnt.inp -0.2059018994 OK ( 0.05 sec) gcd.gcd.inp -0.2374898971 OK ( 0.06 sec) gcd.pcd.inp -0.2108033655 OK ( 0.06 sec) gc_.gcd.inp -0.1953044272 OK ( 0.08 sec) gc_.gq_.inp -0.2404962634 OK ( 0.06 sec) gc_.pcd.inp -0.1867886024 OK ( 0.05 sec) g_d.g_d.inp 0.00289073679 OK ( 0.05 sec) g_d.p_d.inp 0.001676117357 OK ( 0.05 sec) pcd.gcd.inp -0.2108033655 OK ( 0.05 sec) pcd.pcd.inp -0.247802765 OK ( 0.07 sec) pc_.gcd.inp -0.1867886024 OK ( 0.07 sec) pc_.gq_.inp -0.2125465276 OK ( 0.08 sec) pc_.pcd.inp -0.1903379851 OK ( 0.07 sec) pc_.pq_.inp -0.2518713293 OK ( 0.08 sec) p_d.g_d.inp 0.001676117357 OK ( 0.08 sec) p_d.p_d.inp 0.00391208105 OK ( 0.07 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-gauss (299 of 308) done in 1.47 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-lrigpw C11H24-qmmm-gauss-0-lrigpw.inp -28.00745026 OK ( 2.16 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QMMM/QS/regtest-lrigpw (300 of 308) done in 2.16 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-lsroks O2.inp -31.43642997 OK ( 6.13 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-lsroks (301 of 308) done in 6.13 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-3-1 H2O-MNDO-2.inp -351.4214511 OK ( 0.96 sec) H-0.inp -0.3192583848 OK ( 0.35 sec) H2-0.inp -0.9932808812 OK ( 0.27 sec) H2.inp -0.03730516777 OK ( 0.20 sec) H2O-MNDO.inp -12.91304835 OK ( 1.62 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/SE/regtest-3-1 (302 of 308) done in 3.40 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/ATOM/regtest-libxc He_4.inp -1.344281338 OK ( 0.13 sec) C_tpss_libxc.inp -37.64290857 OK ( 0.35 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/ATOM/regtest-libxc (303 of 308) done in 0.49 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-fftw H2-big-1.inp -28.14913441 OK ( 1.52 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-fftw (304 of 308) done in 1.52 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-elpa H2O-6.inp -17.14603642 OK ( 1.66 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-elpa (305 of 308) done in 1.66 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-spgr zro.inp 14 OK ( 0.24 sec) zro_print_atoms.inp - OK ( 0.14 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-spgr (306 of 308) done in 0.38 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-16 test_gal19.inp -2.717713309 OK ( 0.80 sec) test_gal21.inp -2.729695005 OK ( 1.39 sec) test_npt_ia.inp 3.35 OK ( 0.46 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/Fist/regtest-16 (307 of 308) done in 2.65 sec >>> /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-linearscaling test-shrt.inp - OK ( 3.54 sec) w3-filter.inp -51.14051793 OK ( 5.30 sec) w3-filter-2.inp -78.3055508 OK ( 1.94 sec) <<< /opt/cp2k/regtesting/TEST-local_cuda-psmp-2022-05-22_14-40-30/QS/regtest-linearscaling (308 of 308) done in 10.77 sec ------------------------------- Errors --------------------------------- ------------------------------- Timings -------------------------------- Plot: name="timings", title="Timing Distribution", ylabel="time [s]" PlotPoint: name="100th_percentile", plot="timings", label="100th %ile", y=253.85, yerr=0.0 PlotPoint: name="99th_percentile", plot="timings", label="99th %ile", y=37.96, yerr=0.0 PlotPoint: name="98th_percentile", plot="timings", label="98th %ile", y=30.11, yerr=0.0 PlotPoint: name="95th_percentile", plot="timings", label="95th %ile", y=20.65, yerr=0.0 PlotPoint: name="90th_percentile", plot="timings", label="90th %ile", y=14.34, yerr=0.0 PlotPoint: name="80th_percentile", plot="timings", label="80th %ile", y=8.28, yerr=0.0 ------------------------------- Summary -------------------------------- Number of FAILED tests 0 Number of WRONG tests 0 Number of CORRECT tests 3724 Total number of tests 3724 Summary: correct: 3724 / 3724; 56min Status: OK *************************** Testing ended ****************************** Removing intermediate container 25fe1f5f10f1 ---> 671f31087f59 Step 44/44 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 3865618e1a18 Removing intermediate container 3865618e1a18 ---> 8e9404cc77f7 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 8e9404cc77f7 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-cuda-pascal-arch-b51:master Pushing new image... done. #################### Running Image cp2k-cuda-pascal #################### EndDate: 2022-05-22 15:38:52+00:00