StartDate: 2023-04-27 11:06:57+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: f774da44d2fb87cc130e5cbd678c09dd1168340c CommitTime: 2023-04-27 11:56:20 +0200 CommitAuthor: Matthias Krack CommitSubject: Adjust tolerances for new tests #################### Building Image cp2k-manual #################### Dockerfile: /tools/docker/Dockerfile.test_manual Build-Path: / Build-Args: GIT_COMMIT_SHA=f774da44d2fb87cc130e5cbd678c09dd1168340c Build-Cache: Yes #1 [internal] load .dockerignore #1 transferring context: 124B done #1 DONE 0.0s #2 [internal] load build definition from Dockerfile.test_manual #2 transferring dockerfile: 3.33kB done #2 DONE 0.0s #3 [internal] load metadata for docker.io/library/ubuntu:22.04 #3 DONE 0.2s #4 [internal] load build context #4 DONE 0.0s #5 importing cache manifest from us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-manual:master #5 ... #6 [auth] cp2k-org-project/cp2kci/img_cp2k-manual:pull token for us-central1-docker.pkg.dev #6 DONE 0.0s #7 [auth] cp2k-org-project/cp2kci/img_cp2k-sdbg:pull token for us-central1-docker.pkg.dev #7 DONE 0.0s #8 importing cache manifest from us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-sdbg:master #8 DONE 0.9s #5 importing cache manifest from us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-manual:master #5 DONE 1.0s #9 [ 1/41] FROM docker.io/library/ubuntu:22.04@sha256:67211c14fa74f070d27cc59d69a7fa9aeff8e28ea118ef3babc295a0428a6d21 #9 DONE 0.0s #4 [internal] load build context #4 transferring context: 200.71MB 1.3s done #4 DONE 1.3s #9 [ 1/41] FROM docker.io/library/ubuntu:22.04@sha256:67211c14fa74f070d27cc59d69a7fa9aeff8e28ea118ef3babc295a0428a6d21 #9 resolve docker.io/library/ubuntu:22.04@sha256:67211c14fa74f070d27cc59d69a7fa9aeff8e28ea118ef3babc295a0428a6d21 0.0s done #9 sha256:67211c14fa74f070d27cc59d69a7fa9aeff8e28ea118ef3babc295a0428a6d21 1.13kB / 1.13kB done #9 sha256:7a57c69fe1e9d5b97c5fe649849e79f2cfc3bf11d10bbd5218b4eb61716aebe6 424B / 424B done #9 sha256:08d22c0ceb150ddeb2237c5fa3129c0183f3cc6f5eeb2e7aa4016da3ad02140a 2.30kB / 2.30kB done #9 sha256:2ab09b027e7f3a0c2e8bb1944ac46de38cebab7145f0bd6effebfe5492c818b6 29.53MB / 29.53MB 0.2s done #9 DONE 0.9s #10 [ 2/41] WORKDIR /opt/cp2k-toolchain #10 DONE 1.1s #11 [ 3/41] COPY ./tools/toolchain/install_requirements*.sh ./ #11 DONE 0.0s #12 [ 4/41] RUN ./install_requirements.sh ubuntu:22.04 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.10-minimal: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 ... 4395 files and directories currently installed.) Preparing to unpack .../libpython3.10-minimal_3.10.6-1~22.04.2ubuntu1_amd64.deb ... Unpacking libpython3.10-minimal:amd64 (3.10.6-1~22.04.2ubuntu1) ... Selecting previously unselected package libexpat1:amd64. Preparing to unpack .../libexpat1_2.4.7-1ubuntu0.2_amd64.deb ... Unpacking libexpat1:amd64 (2.4.7-1ubuntu0.2) ... Selecting previously unselected package python3.10-minimal. 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Setting up file (1:5.41-3) ... Setting up libgomp1:amd64 (12.1.0-2ubuntu1~22.04) ... Setting up perl-modules-5.34 (5.34.0-3ubuntu1.1) ... Setting up bzip2 (1.0.8-5build1) ... Setting up libopts25:amd64 (1:5.18.16-4) ... Setting up xxd (2:8.2.3995-1ubuntu2.7) ... Setting up libasan6:amd64 (11.3.0-1ubuntu1~22.04) ... Setting up libsasl2-modules-db:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up autotools-dev (20220109.1) ... Setting up libtirpc-dev:amd64 (1.3.2-2ubuntu0.1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... Setting up make (4.3-4.1build1) ... Setting up libmpfr6:amd64 (4.1.0-3build3) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build4) ... Setting up libsigsegv2:amd64 (2.13-1ubuntu3) ... Setting up libquadmath0:amd64 (12.1.0-2ubuntu1~22.04) ... Setting up libmpc3:amd64 (1.2.1-2build1) ... Setting up libatomic1:amd64 (12.1.0-2ubuntu1~22.04) ... Setting up patch (2.7.6-7build2) ... Setting up libgc1:amd64 (1:8.0.6-1.1build1) ... Setting up libltdl7:amd64 (2.4.6-15build2) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up libssh-4:amd64 (0.9.6-2build1) ... Setting up libgfortran5:amd64 (12.1.0-2ubuntu1~22.04) ... Setting up libubsan1:amd64 (12.1.0-2ubuntu1~22.04) ... Setting up nano (6.2-1) ... update-alternatives: using /bin/nano to provide /usr/bin/editor (editor) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/editor.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group editor) doesn't exist update-alternatives: using /bin/nano to provide /usr/bin/pico (pico) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/pico.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group pico) doesn't exist Setting up libnsl-dev:amd64 (1.3.0-2build2) ... Setting up libcrypt-dev:amd64 (1:4.4.27-1) ... Setting up libmpdec3:amd64 (2.5.1-2build2) ... Setting up git-man (1:2.34.1-1ubuntu1.8) ... Setting up libbinutils:amd64 (2.38-4ubuntu2.1) ... Setting up libisl23:amd64 (0.24-2build1) ... Setting up libc-dev-bin (2.35-0ubuntu3.1) ... Setting up openssl (3.0.2-0ubuntu1.9) ... Setting up readline-common (8.1.2-1) ... Setting up libcc1-0:amd64 (12.1.0-2ubuntu1~22.04) ... Setting up liblsan0:amd64 (12.1.0-2ubuntu1~22.04) ... Setting up libitm1:amd64 (12.1.0-2ubuntu1~22.04) ... Setting up libgdbm6:amd64 (1.23-1) ... Setting up libicu70:amd64 (70.1-2) ... Setting up libtsan0:amd64 (11.3.0-1ubuntu1~22.04) ... Setting up libctf0:amd64 (2.38-4ubuntu2.1) ... Setting up cpp-11 (11.3.0-1ubuntu1~22.04) ... Setting up libopts25-dev:amd64 (1:5.18.16-4) ... Setting up libreadline8:amd64 (8.1.2-1) ... Setting up m4 (1.4.18-5ubuntu2) ... Setting up libldap-2.5-0:amd64 (2.5.14+dfsg-0ubuntu0.22.04.2) ... Setting up libpython3.10-stdlib:amd64 (3.10.6-1~22.04.2ubuntu1) ... Setting up ca-certificates (20211016ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 124 added, 0 removed; done. Setting up libgdbm-compat4:amd64 (1.23-1) ... Setting up libgcc-11-dev:amd64 (11.3.0-1ubuntu1~22.04) ... Setting up cpp (4:11.2.0-1ubuntu1) ... Setting up libc6-dev:amd64 (2.35-0ubuntu3.1) ... Setting up libxml2:amd64 (2.9.13+dfsg-1ubuntu0.3) ... Setting up guile-2.2-libs:amd64 (2.2.7+1-6build2) ... Setting up libpython3-stdlib:amd64 (3.10.6-1~22.04) ... Setting up binutils-x86-64-linux-gnu (2.38-4ubuntu2.1) ... Setting up libperl5.34:amd64 (5.34.0-3ubuntu1.1) ... Setting up python3.10 (3.10.6-1~22.04.2ubuntu1) ... Setting up libgfortran-11-dev:amd64 (11.3.0-1ubuntu1~22.04) ... Setting up libcurl3-gnutls:amd64 (7.81.0-1ubuntu1.10) ... Setting up python3 (3.10.6-1~22.04) ... Setting up binutils (2.38-4ubuntu2.1) ... Setting up perl (5.34.0-3ubuntu1.1) ... Setting up libdpkg-perl (1.21.1ubuntu2.1) ... Setting up autoconf (2.71-2) ... Setting up libstdc++-11-dev:amd64 (11.3.0-1ubuntu1~22.04) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu9.2) ... Setting up gcc-11 (11.3.0-1ubuntu1~22.04) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist Setting up libtool (2.4.6-15build2) ... Setting up g++-11 (11.3.0-1ubuntu1~22.04) ... Setting up gcc (4:11.2.0-1ubuntu1) ... Setting up autogen (1:5.18.16-4) ... Setting up liberror-perl (0.17029-1) ... Setting up pkg-config (0.29.2-1ubuntu3) ... Setting up git (1:2.34.1-1ubuntu1.8) ... Setting up gfortran-11 (11.3.0-1ubuntu1~22.04) ... Setting up g++ (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) doesn't exist Setting up libtool-bin (2.4.6-15build2) ... Setting up gfortran (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) doesn't exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) doesn't exist Processing triggers for libc-bin (2.35-0ubuntu3.1) ... Processing triggers for ca-certificates (20211016ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. #12 DONE 21.6s #13 [ 5/41] RUN mkdir scripts #13 DONE 0.3s #14 [ 6/41] 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/ #14 DONE 0.1s #15 [ 7/41] COPY ./tools/toolchain/install_cp2k_toolchain.sh . #15 DONE 0.0s #16 [ 8/41] RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run WARNING: (./install_cp2k_toolchain.sh, line 332) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). #16 DONE 0.3s #17 [ 9/41] COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ #17 DONE 0.1s #18 [10/41] RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran Found include directory /usr/include Step gcc took 0.00 seconds. Step intel took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.21.tar.gz OpenBLAS-0.3.21.tar.gz: OK Checksum of OpenBLAS-0.3.21.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.25.1-linux-x86_64.sh cmake-3.25.1-linux-x86_64.sh: OK Checksum of cmake-3.25.1-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.25.1 Step cmake took 4.00 seconds. #18 DONE 12.0s #19 [11/41] COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ #19 DONE 0.1s #20 [12/41] RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-4.0.3.tar.gz mpich-4.0.3.tar.gz: OK Checksum of mpich-4.0.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-4.0.3 for MPICH device ch3 Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/bin Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/lib Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpifort Step mpich took 168.00 seconds. #20 DONE 169.5s #21 [13/41] COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ #21 DONE 0.0s #22 [14/41] RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.21.tar.gz OpenBLAS-0.3.21.tar.gz: OK Checksum of OpenBLAS-0.3.21.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.21 Installing OpenBLAS library for target ZEN Step openblas took 76.00 seconds. #22 DONE 82.9s #23 [15/41] COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ #23 DONE 0.1s #24 [16/41] RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 44.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 342.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-6.1.0.tar.gz libxc-6.1.0.tar.gz: OK Checksum of libxc-6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-6.1.0 Step libxc took 60.00 seconds. #24 DONE 447.7s #25 [17/41] COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ #25 DONE 0.0s #26 [18/41] RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-1.17.tar.gz libxsmm-1.17.tar.gz: OK Checksum of libxsmm-1.17.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-1.17 Step libxsmm took 11.00 seconds. ==================== Installing ScaLAPACK ==================== wget --quiet https://www.cp2k.org/static/downloads/scalapack-2.2.1.tgz scalapack-2.2.1.tgz: OK Checksum of scalapack-2.2.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/scalapack-2.2.1 Step scalapack took 18.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.1.tar.gz COSTA-v2.2.1.tar.gz: OK Checksum of COSTA-v2.2.1.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.2.tar.gz Tiled-MM-v2.2.tar.gz: OK Checksum of Tiled-MM-v2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 22.00 seconds. #26 DONE 51.2s #27 [19/41] COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ #27 DONE 0.0s #28 [20/41] RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2022.11.001.tar.gz elpa-2022.11.001.tar.gz: OK Checksum of elpa-2022.11.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2022.11.001/cpu Step elpa took 56.00 seconds. ==================== Installing PT-Scotch ==================== wget --quiet https://www.cp2k.org/static/downloads/scotch_6.0.0.tar.gz scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scotch-6.0.0 Step ptscotch took 6.00 seconds. ==================== Installing SuperLU_DIST ==================== wget --quiet https://www.cp2k.org/static/downloads/superlu_dist_6.1.0.tar.gz superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/superlu_dist-6.1.0 Step superlu took 8.00 seconds. ==================== Installing PEXSI ==================== wget --quiet https://www.cp2k.org/static/downloads/pexsi_v1.2.0.tar.gz pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pexsi-1.2.0 Step pexsi took 56.00 seconds. #28 DONE 126.1s #29 [21/41] COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ #29 DONE 0.0s #30 [22/41] RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ==================== Installing QUIP ==================== wget --quiet https://www.cp2k.org/static/downloads/QUIP-0.9.10.tar.gz QUIP-0.9.10.tar.gz: OK Checksum of QUIP-0.9.10.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz: OK Checksum of fox-b5b69ef9a46837bd944ba5c9bc1cf9d00a6198a7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/quip-0.9.10 Step quip took 201.00 seconds. ==================== Installing gsl ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.7.tar.gz gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 44.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.8.1.tgz plumed-src-2.8.1.tgz: OK Checksum of plumed-src-2.8.1.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.8.1 Step plumed took 52.00 seconds. #30 DONE 298.4s #31 [23/41] COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ #31 DONE 0.0s #32 [24/41] RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.12.0.tar.bz2 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 88.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 21.00 seconds. ==================== Installing spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-1.16.2.tar.gz spglib-1.16.2.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.2 Step spglib took 5.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 16.00 seconds. ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-1.12.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-1.12.1 Step libtorch took 13.00 seconds. #32 DONE 147.1s #33 [25/41] COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ #33 DONE 0.1s #34 [26/41] RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ==================== Installing spfft ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.0.6.tar.gz SpFFT-1.0.6.tar.gz: OK Checksum of SpFFT-1.0.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.6 Step spfft took 5.00 seconds. ==================== Installing spla ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.5.4.tar.gz 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 6.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.4.3.tar.gz SIRIUS-7.4.3.tar.gz: OK Checksum of SIRIUS-7.4.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.4.3 Step sirius took 69.00 seconds. #34 DONE 81.5s #35 [27/41] COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ #35 DONE 0.0s #36 [28/41] RUN ./scripts/generate_arch_files.sh && rm -rf ./build ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. #36 DONE 1.0s #37 [29/41] WORKDIR /opt/cp2k #37 DONE 0.0s #38 [30/41] COPY ./Makefile . #38 DONE 0.0s #39 [31/41] COPY ./src ./src #39 DONE 0.3s #40 [32/41] COPY ./exts ./exts #40 DONE 0.1s #41 [33/41] COPY ./tools/build_utils ./tools/build_utils #41 DONE 0.0s #42 [34/41] RUN /bin/bash -c " if [ -n "f774da44d2fb87cc130e5cbd678c09dd1168340c" ] ; then echo "git:${GIT_COMMIT_SHA::7}" > REVISION; fi && mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local VERSION=psmp &> /dev/null || true ) && rm -rf lib obj && ( [ ! -f ./exe/local/cp2k.psmp ] || ldd ./exe/local/cp2k.psmp | grep -q libmpi )" './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Compiling cp2k... #42 DONE 381.0s #43 [35/41] COPY ./data ./data #43 DONE 0.2s #44 [36/41] COPY ./tests ./tests #44 DONE 0.5s #45 [37/41] COPY ./tools/regtesting ./tools/regtesting #45 DONE 0.0s #46 [38/41] COPY ./tools/manual ./tools/manual #46 DONE 0.0s #47 [39/41] COPY ./tools/input_editing ./tools/input_editing #47 DONE 0.0s #48 [40/41] COPY ./tools/docker/scripts/test_manual.sh . #48 DONE 0.0s #49 [41/41] RUN ./test_manual.sh "yes" 2>&1 | tee report.log ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libdbus-1-3: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 ... 13428 files and directories currently installed.) Preparing to unpack .../00-libdbus-1-3_1.12.20-2ubuntu4.1_amd64.deb ... Unpacking libdbus-1-3:amd64 (1.12.20-2ubuntu4.1) ... Selecting previously unselected package ucf. Preparing to unpack .../01-ucf_3.0043_all.deb ... Moving old data out of the way Unpacking ucf (3.0043) ... Selecting previously unselected package libpng16-16:amd64. Preparing to unpack .../02-libpng16-16_1.6.37-3build5_amd64.deb ... Unpacking libpng16-16:amd64 (1.6.37-3build5) ... Selecting previously unselected package java-common. Preparing to unpack .../03-java-common_0.72build2_all.deb ... Unpacking java-common (0.72build2) ... Selecting previously unselected package libavahi-common-data:amd64. Preparing to unpack .../04-libavahi-common-data_0.8-5ubuntu5_amd64.deb ... Unpacking libavahi-common-data:amd64 (0.8-5ubuntu5) ... Selecting previously unselected package libavahi-common3:amd64. Preparing to unpack .../05-libavahi-common3_0.8-5ubuntu5_amd64.deb ... Unpacking libavahi-common3:amd64 (0.8-5ubuntu5) ... Selecting previously unselected package libavahi-client3:amd64. Preparing to unpack .../06-libavahi-client3_0.8-5ubuntu5_amd64.deb ... Unpacking libavahi-client3:amd64 (0.8-5ubuntu5) ... Selecting previously unselected package libcups2:amd64. Preparing to unpack .../07-libcups2_2.4.1op1-1ubuntu4.1_amd64.deb ... Unpacking libcups2:amd64 (2.4.1op1-1ubuntu4.1) ... Selecting previously unselected package liblcms2-2:amd64. Preparing to unpack .../08-liblcms2-2_2.12~rc1-2build2_amd64.deb ... Unpacking liblcms2-2:amd64 (2.12~rc1-2build2) ... Selecting previously unselected package libjpeg-turbo8:amd64. Preparing to unpack .../09-libjpeg-turbo8_2.1.2-0ubuntu1_amd64.deb ... Unpacking libjpeg-turbo8:amd64 (2.1.2-0ubuntu1) ... Selecting previously unselected package libjpeg8:amd64. Preparing to unpack .../10-libjpeg8_8c-2ubuntu10_amd64.deb ... Unpacking libjpeg8:amd64 (8c-2ubuntu10) ... Selecting previously unselected package libfreetype6:amd64. Preparing to unpack .../11-libfreetype6_2.11.1+dfsg-1ubuntu0.1_amd64.deb ... Unpacking libfreetype6:amd64 (2.11.1+dfsg-1ubuntu0.1) ... Selecting previously unselected package fonts-dejavu-core. Preparing to unpack .../12-fonts-dejavu-core_2.37-2build1_all.deb ... Unpacking fonts-dejavu-core (2.37-2build1) ... Selecting previously unselected package fontconfig-config. Preparing to unpack .../13-fontconfig-config_2.13.1-4.2ubuntu5_all.deb ... Unpacking fontconfig-config (2.13.1-4.2ubuntu5) ... Selecting previously unselected package libfontconfig1:amd64. Preparing to unpack .../14-libfontconfig1_2.13.1-4.2ubuntu5_amd64.deb ... Unpacking libfontconfig1:amd64 (2.13.1-4.2ubuntu5) ... Selecting previously unselected package libnspr4:amd64. Preparing to unpack .../15-libnspr4_2%3a4.32-3build1_amd64.deb ... Unpacking libnspr4:amd64 (2:4.32-3build1) ... Selecting previously unselected package libnss3:amd64. Preparing to unpack .../16-libnss3_2%3a3.68.2-0ubuntu1.2_amd64.deb ... Unpacking libnss3:amd64 (2:3.68.2-0ubuntu1.2) ... Selecting previously unselected package libasound2-data. Preparing to unpack .../17-libasound2-data_1.2.6.1-1ubuntu1_all.deb ... Unpacking libasound2-data (1.2.6.1-1ubuntu1) ... Selecting previously unselected package libasound2:amd64. Preparing to unpack .../18-libasound2_1.2.6.1-1ubuntu1_amd64.deb ... Unpacking libasound2:amd64 (1.2.6.1-1ubuntu1) ... Selecting previously unselected package libgraphite2-3:amd64. Preparing to unpack .../19-libgraphite2-3_1.3.14-1build2_amd64.deb ... Unpacking libgraphite2-3:amd64 (1.3.14-1build2) ... Selecting previously unselected package libharfbuzz0b:amd64. Preparing to unpack .../20-libharfbuzz0b_2.7.4-1ubuntu3.1_amd64.deb ... Unpacking libharfbuzz0b:amd64 (2.7.4-1ubuntu3.1) ... Selecting previously unselected package libpcsclite1:amd64. Preparing to unpack .../21-libpcsclite1_1.9.5-3_amd64.deb ... Unpacking libpcsclite1:amd64 (1.9.5-3) ... Selecting previously unselected package openjdk-11-jre-headless:amd64. Preparing to unpack .../22-openjdk-11-jre-headless_11.0.18+10-0ubuntu1~22.04_amd64.deb ... Unpacking openjdk-11-jre-headless:amd64 (11.0.18+10-0ubuntu1~22.04) ... Selecting previously unselected package default-jre-headless. Preparing to unpack .../23-default-jre-headless_2%3a1.11-72build2_amd64.deb ... Unpacking default-jre-headless (2:1.11-72build2) ... Selecting previously unselected package ca-certificates-java. Preparing to unpack .../24-ca-certificates-java_20190909ubuntu1.1_all.deb ... Unpacking ca-certificates-java (20190909ubuntu1.1) ... Selecting previously unselected package libjaxen-java. Preparing to unpack .../25-libjaxen-java_1.1.6-4_all.deb ... Unpacking libjaxen-java (1.1.6-4) ... Selecting previously unselected package libdom4j-java. Preparing to unpack .../26-libdom4j-java_2.1.3-1_all.deb ... Unpacking libdom4j-java (2.1.3-1) ... Selecting previously unselected package libicu4j-java. Preparing to unpack .../27-libicu4j-java_68.2-2_all.deb ... Unpacking libicu4j-java (68.2-2) ... Selecting previously unselected package libjetbrains-annotations-java. Preparing to unpack .../28-libjetbrains-annotations-java_23.0.0-1_all.deb ... Unpacking libjetbrains-annotations-java (23.0.0-1) ... 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Preparing to unpack .../34-libxom-java_1.3.7+ds-3_all.deb ... Unpacking libxom-java (1.3.7+ds-3) ... Selecting previously unselected package libsaxonhe-java. Preparing to unpack .../35-libsaxonhe-java_9.9.1.5+dfsg-1_all.deb ... Unpacking libsaxonhe-java (9.9.1.5+dfsg-1) ... Setting up libgraphite2-3:amd64 (1.3.14-1build2) ... Setting up liblcms2-2:amd64 (2.12~rc1-2build2) ... Setting up libjetbrains-annotations-java (23.0.0-1) ... Setting up libicu4j-java (68.2-2) ... Setting up java-common (0.72build2) ... Setting up libintellij-annotations-java (23.0.0-1) ... Setting up libasound2-data (1.2.6.1-1ubuntu1) ... Setting up libjaxen-java (1.1.6-4) ... Setting up libnspr4:amd64 (2:4.32-3build1) ... Setting up libavahi-common-data:amd64 (0.8-5ubuntu5) ... Setting up libdbus-1-3:amd64 (1.12.20-2ubuntu4.1) ... Setting up libpng16-16:amd64 (1.6.37-3build5) ... Setting up libxml-commons-resolver1.1-java (1.2-11) ... Setting up fonts-dejavu-core (2.37-2build1) ... Setting up libpcsclite1:amd64 (1.9.5-3) ... Setting up ucf (3.0043) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Setting up libjpeg-turbo8:amd64 (2.1.2-0ubuntu1) ... Setting up libxml-commons-external-java (1.4.01-5) ... Setting up libasound2:amd64 (1.2.6.1-1ubuntu1) ... Setting up libxerces2-java (2.12.1-1) ... Setting up libjpeg8:amd64 (8c-2ubuntu10) ... Setting up libdom4j-java (2.1.3-1) ... Setting up fontconfig-config (2.13.1-4.2ubuntu5) ... Setting up libjdom1-java (1.1.3-2.1) ... Setting up libavahi-common3:amd64 (0.8-5ubuntu5) ... Setting up libnss3:amd64 (2:3.68.2-0ubuntu1.2) ... Setting up libxom-java (1.3.7+ds-3) ... Setting up libfreetype6:amd64 (2.11.1+dfsg-1ubuntu0.1) ... Setting up libharfbuzz0b:amd64 (2.7.4-1ubuntu3.1) ... Setting up libfontconfig1:amd64 (2.13.1-4.2ubuntu5) ... Setting up libavahi-client3:amd64 (0.8-5ubuntu5) ... Setting up libsaxonhe-java (9.9.1.5+dfsg-1) ... Setting up libcups2:amd64 (2.4.1op1-1ubuntu4.1) ... Setting up ca-certificates-java (20190909ubuntu1.1) ... head: cannot open '/etc/ssl/certs/java/cacerts' for reading: No such file or directory Adding debian:Go_Daddy_Class_2_CA.pem Adding debian:Security_Communication_Root_CA.pem Adding debian:AC_RAIZ_FNMT-RCM_SERVIDORES_SEGUROS.pem Adding debian:GlobalSign_Root_E46.pem Adding debian:QuoVadis_Root_CA_3_G3.pem Adding debian:Certum_Trusted_Root_CA.pem Adding debian:AffirmTrust_Networking.pem Adding debian:USERTrust_ECC_Certification_Authority.pem Adding debian:SwissSign_Gold_CA_-_G2.pem Adding debian:Baltimore_CyberTrust_Root.pem Adding debian:QuoVadis_Root_CA_1_G3.pem Adding debian:Certigna_Root_CA.pem Adding debian:AC_RAIZ_FNMT-RCM.pem Adding debian:Certum_Trusted_Network_CA_2.pem Adding debian:Izenpe.com.pem Adding debian:GTS_Root_R2.pem Adding debian:Hongkong_Post_Root_CA_1.pem Adding debian:Trustwave_Global_ECC_P256_Certification_Authority.pem Adding debian:SSL.com_EV_Root_Certification_Authority_ECC.pem Adding debian:Comodo_AAA_Services_root.pem Adding debian:GlobalSign_Root_CA_-_R6.pem Adding debian:Amazon_Root_CA_2.pem Adding debian:SecureSign_RootCA11.pem Adding debian:SSL.com_Root_Certification_Authority_ECC.pem Adding debian:OISTE_WISeKey_Global_Root_GC_CA.pem Adding debian:ePKI_Root_Certification_Authority.pem Adding debian:UCA_Extended_Validation_Root.pem Adding debian:Microsoft_ECC_Root_Certificate_Authority_2017.pem Adding debian:COMODO_Certification_Authority.pem Adding debian:TWCA_Root_Certification_Authority.pem Adding debian:GlobalSign_Root_CA.pem Adding debian:Cybertrust_Global_Root.pem Adding debian:certSIGN_Root_CA_G2.pem Adding debian:COMODO_RSA_Certification_Authority.pem Adding debian:Entrust_Root_Certification_Authority.pem Adding debian:DigiCert_Assured_ID_Root_CA.pem Adding debian:Certigna.pem Adding debian:AffirmTrust_Premium.pem Adding debian:Buypass_Class_3_Root_CA.pem Adding debian:T-TeleSec_GlobalRoot_Class_2.pem Adding debian:UCA_Global_G2_Root.pem Adding debian:GDCA_TrustAUTH_R5_ROOT.pem Adding debian:Secure_Global_CA.pem Adding debian:GlobalSign_Root_CA_-_R3.pem Adding debian:Starfield_Class_2_CA.pem Adding debian:Entrust_Root_Certification_Authority_-_EC1.pem Adding debian:DigiCert_Assured_ID_Root_G2.pem Adding debian:Entrust_Root_Certification_Authority_-_G2.pem Adding debian:Amazon_Root_CA_3.pem Adding debian:Hongkong_Post_Root_CA_3.pem Adding debian:AffirmTrust_Premium_ECC.pem Adding debian:NetLock_Arany_=Class_Gold=_Főtanúsítvány.pem Adding debian:Starfield_Services_Root_Certificate_Authority_-_G2.pem Adding debian:Certum_EC-384_CA.pem Adding debian:GlobalSign_Root_R46.pem Adding debian:Autoridad_de_Certificacion_Firmaprofesional_CIF_A62634068.pem Adding debian:Atos_TrustedRoot_2011.pem Adding debian:Certum_Trusted_Network_CA.pem Adding debian:DigiCert_Global_Root_G2.pem Adding debian:QuoVadis_Root_CA_2.pem Adding debian:Security_Communication_RootCA2.pem Adding debian:emSign_Root_CA_-_G1.pem Adding debian:DigiCert_Trusted_Root_G4.pem Adding debian:DigiCert_High_Assurance_EV_Root_CA.pem Adding debian:emSign_Root_CA_-_C1.pem Adding debian:OISTE_WISeKey_Global_Root_GB_CA.pem Adding debian:Trustwave_Global_Certification_Authority.pem Adding debian:TeliaSonera_Root_CA_v1.pem Adding debian:COMODO_ECC_Certification_Authority.pem Adding debian:QuoVadis_Root_CA_3.pem Adding debian:T-TeleSec_GlobalRoot_Class_3.pem Adding debian:e-Szigno_Root_CA_2017.pem Adding debian:GTS_Root_R4.pem Adding debian:GlobalSign_ECC_Root_CA_-_R5.pem Adding debian:Hellenic_Academic_and_Research_Institutions_RootCA_2011.pem Adding debian:XRamp_Global_CA_Root.pem Adding debian:Actalis_Authentication_Root_CA.pem Adding debian:GTS_Root_R1.pem Adding debian:GTS_Root_R3.pem Adding debian:Go_Daddy_Root_Certificate_Authority_-_G2.pem Adding debian:D-TRUST_Root_Class_3_CA_2_2009.pem Adding debian:Buypass_Class_2_Root_CA.pem Adding debian:Microsoft_RSA_Root_Certificate_Authority_2017.pem Adding debian:AffirmTrust_Commercial.pem Adding debian:TWCA_Global_Root_CA.pem Adding debian:emSign_ECC_Root_CA_-_C3.pem Adding debian:Microsec_e-Szigno_Root_CA_2009.pem Adding debian:GLOBALTRUST_2020.pem Adding debian:ACCVRAIZ1.pem Adding debian:CFCA_EV_ROOT.pem Adding debian:IdenTrust_Public_Sector_Root_CA_1.pem Adding debian:certSIGN_ROOT_CA.pem Adding debian:USERTrust_RSA_Certification_Authority.pem Adding debian:Hellenic_Academic_and_Research_Institutions_RootCA_2015.pem Adding debian:SSL.com_EV_Root_Certification_Authority_RSA_R2.pem Adding debian:QuoVadis_Root_CA_2_G3.pem Adding debian:SSL.com_Root_Certification_Authority_RSA.pem Adding debian:Hellenic_Academic_and_Research_Institutions_ECC_RootCA_2015.pem Adding debian:IdenTrust_Commercial_Root_CA_1.pem Adding debian:DigiCert_Global_Root_G3.pem Adding debian:Network_Solutions_Certificate_Authority.pem Adding debian:SwissSign_Silver_CA_-_G2.pem Adding debian:SecureTrust_CA.pem Adding debian:SZAFIR_ROOT_CA2.pem Adding debian:ANF_Secure_Server_Root_CA.pem Adding debian:ISRG_Root_X1.pem Adding debian:Trustwave_Global_ECC_P384_Certification_Authority.pem Adding debian:Starfield_Root_Certificate_Authority_-_G2.pem Adding debian:CA_Disig_Root_R2.pem Adding debian:Amazon_Root_CA_1.pem Adding debian:TUBITAK_Kamu_SM_SSL_Kok_Sertifikasi_-_Surum_1.pem Adding debian:Entrust_Root_Certification_Authority_-_G4.pem Adding debian:EC-ACC.pem Adding debian:GlobalSign_Root_CA_-_R2.pem Adding debian:Entrust.net_Premium_2048_Secure_Server_CA.pem Adding debian:emSign_ECC_Root_CA_-_G3.pem Adding debian:D-TRUST_Root_Class_3_CA_2_EV_2009.pem Adding debian:GlobalSign_ECC_Root_CA_-_R4.pem Adding debian:E-Tugra_Certification_Authority.pem Adding debian:Amazon_Root_CA_4.pem Adding debian:DigiCert_Global_Root_CA.pem Adding debian:DigiCert_Assured_ID_Root_G3.pem Adding debian:Staat_der_Nederlanden_EV_Root_CA.pem Adding debian:NAVER_Global_Root_Certification_Authority.pem done. Setting up default-jre-headless (2:1.11-72build2) ... Processing triggers for libc-bin (2.35-0ubuntu3.1) ... Processing triggers for ca-certificates (20211016ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. done. Setting up openjdk-11-jre-headless:amd64 (11.0.18+10-0ubuntu1~22.04) ... update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/java to provide /usr/bin/java (java) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/jjs to provide /usr/bin/jjs (jjs) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/keytool to provide /usr/bin/keytool (keytool) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/rmid to provide /usr/bin/rmid (rmid) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/rmiregistry to provide /usr/bin/rmiregistry (rmiregistry) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/pack200 to provide /usr/bin/pack200 (pack200) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/unpack200 to provide /usr/bin/unpack200 (unpack200) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/lib/jexec to provide /usr/bin/jexec (jexec) in auto mode ========== Generating Manual ========== CP2K version 2023.1 (Development Version) Source code revision git:f774da4 cp2kflags: omp libint fftw3 libxc pexsi elpa parallel scalapack cosma quip xsmm plumed2 spglib sirius libvori libbqb libtorch libvdwxc compiler: GCC version 11.3.0 compiler options: -cpp -I /opt/cp2k-toolchain/install/mpich-4.0.3/include -I /opt/cp2k -toolchain/install/openblas-0.3.21/include -I /opt/cp2k-toolchain/in stall/fftw-3.3.10/include -I /opt/cp2k-toolchain/install/libint-v2.6 .0-cp2k-lmax-5/include -I /opt/cp2k-toolchain/install/libxc-6.1.0/in clude -I /opt/cp2k-toolchain/install/libxsmm-1.17/include -I /opt/cp 2k-toolchain/install/COSMA-2.6.6/include -I /opt/cp2k-toolchain/inst all/elpa-2022.11.001/cpu/include/elpa_openmp-2022.11.001/modules -I /opt/cp2k-toolchain/install/elpa-2022.11.001/cpu/include/elpa_openmp -2022.11.001/elpa -I /opt/cp2k-toolchain/install/scotch-6.0.0/includ e -I /opt/cp2k-toolchain/install/superlu_dist-6.1.0/include -I /opt/ cp2k-toolchain/install/pexsi-1.2.0/include -I /opt/cp2k-toolchain/in stall/quip-0.9.10/include -I /opt/cp2k-toolchain/install/gsl-2.7/inc lude -I /opt/cp2k-toolchain/install/hdf5-1.12.0/include -I /opt/cp2k -toolchain/install/libvdwxc-0.4.0/include -I /opt/cp2k-toolchain/ins tall/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-7.4.3/include -I /opt/cp2k/src/st art/ -I /opt/cp2k/obj/local/psmp/exts/dbcsr -I /opt/cp2k-toolchain/i nstall/mpich-4.0.3/include -I /opt/cp2k-toolchain/install/mpich-4.0. 3/include -imultiarch x86_64-linux-gnu -D_REENTRANT -D __LIBXSMM -D __parallel -D __FFTW3 -D __LIBINT -D __LIBXC -D __SCALAPACK -D __COS MA -D __ELPA -D __LIBPEXSI -D __QUIP -D __GSL -D __PLUMED2 -D __HDF5 -D __LIBVDWXC -D __SPGLIB -D __LIBVORI -D __LIBTORCH -D __SPFFT -D __SPLA -D __SIRIUS -D __COMPILE_ARCH="local" -D __COMPILE_DATE="Thu Apr 27 11:43:33 UTC 2023" -D __COMPILE_HOST="buildkitsandbox" -D __C OMPILE_REVISION="git:f774da4" -D __DATA_DIR="/opt/cp2k/data" -D __SH ORT_FILE__="start/cp2k.F" -march=znver3 -mmmx -mpopcnt -msse -msse2 -msse3 -mssse3 -msse4.1 -msse4.2 -mavx -mavx2 -msse4a -mno-fma4 -mno -xop -mfma -mno-avx512f -mbmi -mbmi2 -maes -mpclmul -mno-avx512vl -m no-avx512bw -mno-avx512dq -mno-avx512cd -mno-avx512er -mno-avx512pf -mno-avx512vbmi -mno-avx512ifma -mno-avx5124vnniw -mno-avx5124fmaps -mno-avx512vpopcntdq -mno-avx512vbmi2 -mno-gfni -mvpclmulqdq -mno-av x512vnni -mno-avx512bitalg -mno-avx512bf16 -mno-avx512vp2intersect - mno-3dnow -madx -mabm -mno-cldemote -mclflushopt -mclwb -mclzero -mc x16 -mno-enqcmd -mf16c -mfsgsbase -mfxsr -mno-hle -msahf -mno-lwp -m lzcnt -mmovbe -mno-movdir64b -mno-movdiri -mno-mwaitx -mno-pconfig - mno-pku -mno-prefetchwt1 -mprfchw -mno-ptwrite -mrdpid -mrdrnd -mrds eed -mno-rtm -mno-serialize -mno-sgx -msha -mno-shstk -mno-tbm -mno- tsxldtrk -mvaes -mno-waitpkg -mno-wbnoinvd -mxsave -mxsavec -mxsaveo pt -mno-xsaves -mno-amx-tile -mno-amx-int8 -mno-amx-bf16 -mno-uintr -mno-hreset -mno-kl -mno-widekl -mno-avxvnni --param=l1-cache-size=3 2 --param=l1-cache-line-size=64 --param=l2-cache-size=512 -mtune=znv er3 -g -g -O2 -O3 -Werror=aliasing -Werror=ampersand -Werror=c-bindi ng-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=unuse d-dummy-argument -Werror=unused-parameter -Werror=unused-label -Werr or=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitiali zed -Wuse-without-only -std=f2008 -fPIC -fno-omit-frame-pointer -fop enmp -funroll-loops -fbacktrace -ffree-form -fimplicit-none -fallow- argument-mismatch -fpre-include=/usr/include/finclude/math-vector-fo rtran.h Summary: Manual generation works fine. Status: OK #49 DONE 401.7s #50 preparing layers for inline cache #50 DONE 9.4s #51 exporting to image #51 exporting layers done #51 writing image sha256:e8b257cd50f214f40ab59ee9a0cfdbd25f7bd995edd6d7e44ecc7574ea26fcef done #51 naming to us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-manual:master done #51 DONE 0.0s #52 pushing us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-manual:master with docker #52 DONE 115.3s #################### Running Image cp2k-manual #################### Uploading artifacts... done EndDate: 2023-04-27 11:46:19+00:00