StartDate: 2024-03-06 06:04:41+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 0833382a821d2a82ff86511df71b97b2f014239a CommitTime: 2024-03-05 11:23:13 +0100 CommitAuthor: marcella CommitSubject: projection on reference in RTP (#3298) #################### Building Image cp2k-conventions #################### Dockerfile: /tools/docker/Dockerfile.test_conventions Build-Path: / Build-Args: GIT_COMMIT_SHA=0833382a821d2a82ff86511df71b97b2f014239a Build-Cache: Yes Populating docker build cache... done. DEPRECATED: The legacy builder is deprecated and will be removed in a future release. BuildKit is currently disabled; enable it by removing the DOCKER_BUILDKIT=0 environment-variable. Sending build context to Docker daemon 393.7MB Step 1/38 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu bccd10f490ab: Pulling fs layer bccd10f490ab: Verifying Checksum bccd10f490ab: Download complete bccd10f490ab: Pull complete Digest: sha256:77906da86b60585ce12215807090eb327e7386c8fafb5402369e421f44eff17e Status: Downloaded newer image for ubuntu:22.04 ---> ca2b0f26964c Step 2/38 : WORKDIR /opt/cp2k-toolchain ---> Running in edfeab9b37f2 Removing intermediate container edfeab9b37f2 ---> 3766d831b6b2 Step 3/38 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> 5cf7f30f6e7e Step 4/38 : RUN ./install_requirements.sh ubuntu:22.04 ---> Running in a39d65afa00a Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpython3.10-minimal:amd64. (Reading database ... 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Setting up libctf-nobfd0:amd64 (2.38-4ubuntu2.6) ... Setting up file (1:5.41-3ubuntu0.1) ... Setting up libgomp1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up perl-modules-5.34 (5.34.0-3ubuntu1.3) ... Setting up bzip2 (1.0.8-5build1) ... Setting up libopts25:amd64 (1:5.18.16-4) ... Setting up xxd (2:8.2.3995-1ubuntu2.15) ... Setting up libasan6:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libsasl2-modules-db:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up autotools-dev (20220109.1) ... Setting up libtirpc-dev:amd64 (1.3.2-2ubuntu0.1) ... Setting up rpcsvc-proto (1.4.2-0ubuntu6) ... Setting up make (4.3-4.1build1) ... Setting up libmpfr6:amd64 (4.1.0-3build3) ... Setting up librtmp1:amd64 (2.4+20151223.gitfa8646d.1-2build4) ... Setting up libsigsegv2:amd64 (2.13-1ubuntu3) ... Setting up libquadmath0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libmpc3:amd64 (1.2.1-2build1) ... Setting up libatomic1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up patch (2.7.6-7build2) ... Setting up libgc1:amd64 (1:8.0.6-1.1build1) ... Setting up libltdl7:amd64 (2.4.6-15build2) ... Setting up libsasl2-2:amd64 (2.1.27+dfsg2-3ubuntu1.2) ... Setting up libssh-4:amd64 (0.9.6-2ubuntu0.22.04.3) ... Setting up libgfortran5:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libubsan1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up nano (6.2-1) ... update-alternatives: using /bin/nano to provide /usr/bin/editor (editor) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/editor.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group editor) doesn't exist update-alternatives: using /bin/nano to provide /usr/bin/pico (pico) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/pico.1.gz because associated file /usr/share/man/man1/nano.1.gz (of link group pico) doesn't exist Setting up libnsl-dev:amd64 (1.3.0-2build2) ... Setting up libcrypt-dev:amd64 (1:4.4.27-1) ... Setting up libmpdec3:amd64 (2.5.1-2build2) ... Setting up git-man (1:2.34.1-1ubuntu1.10) ... Setting up libbinutils:amd64 (2.38-4ubuntu2.6) ... Setting up libisl23:amd64 (0.24-2build1) ... Setting up libc-dev-bin (2.35-0ubuntu3.6) ... Setting up openssl (3.0.2-0ubuntu1.15) ... Setting up readline-common (8.1.2-1) ... Setting up libcc1-0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up liblsan0:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libitm1:amd64 (12.3.0-1ubuntu1~22.04) ... Setting up libgdbm6:amd64 (1.23-1) ... Setting up libicu70:amd64 (70.1-2) ... Setting up libtsan0:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libctf0:amd64 (2.38-4ubuntu2.6) ... Setting up cpp-11 (11.4.0-1ubuntu1~22.04) ... Setting up libopts25-dev:amd64 (1:5.18.16-4) ... Setting up libreadline8:amd64 (8.1.2-1) ... Setting up m4 (1.4.18-5ubuntu2) ... Setting up libldap-2.5-0:amd64 (2.5.16+dfsg-0ubuntu0.22.04.2) ... Setting up libpython3.10-stdlib:amd64 (3.10.12-1~22.04.3) ... Setting up ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 137 added, 0 removed; done. Setting up libgdbm-compat4:amd64 (1.23-1) ... Setting up libgcc-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up cpp (4:11.2.0-1ubuntu1) ... Setting up libc6-dev:amd64 (2.35-0ubuntu3.6) ... Setting up libxml2:amd64 (2.9.13+dfsg-1ubuntu0.4) ... 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 (2.38-4ubuntu2.6) ... Setting up libperl5.34:amd64 (5.34.0-3ubuntu1.3) ... Setting up python3.10 (3.10.12-1~22.04.3) ... Setting up libgfortran-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up libcurl3-gnutls:amd64 (7.81.0-1ubuntu1.15) ... Setting up python3 (3.10.6-1~22.04) ... Setting up binutils (2.38-4ubuntu2.6) ... Setting up perl (5.34.0-3ubuntu1.3) ... Setting up libdpkg-perl (1.21.1ubuntu2.2) ... Setting up autoconf (2.71-2) ... Setting up libstdc++-11-dev:amd64 (11.4.0-1ubuntu1~22.04) ... Setting up zlib1g-dev:amd64 (1:1.2.11.dfsg-2ubuntu9.2) ... Setting up gcc-11 (11.4.0-1ubuntu1~22.04) ... Setting up automake (1:1.16.5-1.3) ... update-alternatives: using /usr/bin/automake-1.16 to provide /usr/bin/automake (automake) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/automake.1.gz because associated file /usr/share/man/man1/automake-1.16.1.gz (of link group automake) doesn't exist update-alternatives: warning: skip creation of /usr/share/man/man1/aclocal.1.gz because associated file /usr/share/man/man1/aclocal-1.16.1.gz (of link group automake) doesn't exist Setting up libtool (2.4.6-15build2) ... Setting up g++-11 (11.4.0-1ubuntu1~22.04) ... Setting up gcc (4:11.2.0-1ubuntu1) ... Setting up autogen (1:5.18.16-4) ... Setting up liberror-perl (0.17029-1) ... Setting up pkg-config (0.29.2-1ubuntu3) ... Setting up git (1:2.34.1-1ubuntu1.10) ... Setting up gfortran-11 (11.4.0-1ubuntu1~22.04) ... Setting up g++ (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/g++ to provide /usr/bin/c++ (c++) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/c++.1.gz because associated file /usr/share/man/man1/g++.1.gz (of link group c++) doesn't exist Setting up libtool-bin (2.4.6-15build2) ... Setting up gfortran (4:11.2.0-1ubuntu1) ... update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f95 (f95) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f95.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f95) doesn't exist update-alternatives: using /usr/bin/gfortran to provide /usr/bin/f77 (f77) in auto mode update-alternatives: warning: skip creation of /usr/share/man/man1/f77.1.gz because associated file /usr/share/man/man1/gfortran.1.gz (of link group f77) doesn't exist Processing triggers for libc-bin (2.35-0ubuntu3.6) ... Processing triggers for ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. Removing intermediate container a39d65afa00a ---> 1be4d8e0f8aa Step 5/38 : RUN mkdir scripts ---> Running in 97dadcb507cf Removing intermediate container 97dadcb507cf ---> 735191760c2e Step 6/38 : 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/ ---> 1a1e57172414 Step 7/38 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 161c04be58c9 Step 8/38 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Running in a0999f5673ce WARNING: (./install_cp2k_toolchain.sh, line 341) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container a0999f5673ce ---> 807e77c0daa6 Step 9/38 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 63362429e463 Step 10/38 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 9f8e0c9a5478 ==================== 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-0.3.25.tar.gz OpenBLAS-0.3.25.tar.gz: OK Checksum of OpenBLAS-0.3.25.tar.gz Ok OpenBLAS detected LIBCORE = zen OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.28.1-linux-x86_64.sh cmake-3.28.1-linux-x86_64.sh: OK Checksum of cmake-3.28.1-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.28.1 Step cmake took 4.00 seconds. Removing intermediate container 9f8e0c9a5478 ---> f6dc04e352c2 Step 11/38 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> eac6abb8900b Step 12/38 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 05827b8f79cf ==================== Installing MPICH ==================== wget --quiet https://www.cp2k.org/static/downloads/mpich-4.0.3.tar.gz mpich-4.0.3.tar.gz: OK Checksum of mpich-4.0.3.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/mpich-4.0.3 for MPICH device ch4 Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/bin Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/lib Found directory /opt/cp2k-toolchain/install/mpich-4.0.3/include mpiexec is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpiexec mpicc is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicc mpicxx is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpicxx mpifort is installed as /opt/cp2k-toolchain/install/mpich-4.0.3/bin/mpifort Step mpich took 290.00 seconds. Removing intermediate container 05827b8f79cf ---> a8259b8e887d Step 13/38 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> c4dd6875f613 Step 14/38 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 042cd5d2535c ==================== Installing OpenBLAS ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.25.tar.gz OpenBLAS-0.3.25.tar.gz: OK Checksum of OpenBLAS-0.3.25.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.25 Installing OpenBLAS library for target ZEN Step openblas took 81.00 seconds. Removing intermediate container 042cd5d2535c ---> 0e50316c4748 Step 15/38 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> a3325b81c56a Step 16/38 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 8d16a88191ba ==================== 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 41.00 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 508.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-6.2.2.tar.gz libxc-6.2.2.tar.gz: OK Checksum of libxc-6.2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-6.2.2 Step libxc took 53.00 seconds. ==================== Installing LIBGRPP ==================== wget --quiet https://www.cp2k.org/static/downloads/libgrpp-main-20231215.zip libgrpp-main-20231215.zip: OK Checksum of libgrpp-main-20231215.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libgrpp-main-20231215 Step libgrpp took 11.00 seconds. Removing intermediate container 8d16a88191ba ---> 12ac9fe5d7e6 Step 17/38 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 439ed09307e7 Step 18/38 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in bb6ded69d73f ==================== 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 14.00 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 14.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.6.6.tar.gz COSMA-v2.6.6.tar.gz: OK Checksum of COSMA-v2.6.6.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.2.tar.gz Tiled-MM-v2.2.tar.gz: OK Checksum of Tiled-MM-v2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.6.6 Step cosma took 24.00 seconds. Removing intermediate container bb6ded69d73f ---> 0ddba0ba0722 Step 19/38 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> 5526f194ec1e Step 20/38 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in d0de091ba4c3 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2023.05.001.tar.gz elpa-2023.05.001.tar.gz: OK Checksum of elpa-2023.05.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2023.05.001/cpu Step elpa took 62.00 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 62.00 seconds. Removing intermediate container d0de091ba4c3 ---> 17feff571ac7 Step 21/38 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 386b4d0615b0 Step 22/38 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 5af867b71186 ==================== 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 227.00 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 54.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.9.0.tgz plumed-src-2.9.0.tgz: OK Checksum of plumed-src-2.9.0.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.9.0 Step plumed took 109.00 seconds. ==================== Installing DeePMD ==================== Installing from scratch into /opt/cp2k-toolchain/install/libdeepmd_c-2.2.7 Step deepmd took 12.00 seconds. Removing intermediate container 5af867b71186 ---> 04020ecb26f2 Step 23/38 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> fb7f2d01b966 Step 24/38 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in a8d6f0fb2536 ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.2.tar.bz2 hdf5-1.14.2.tar.bz2: OK Checksum of hdf5-1.14.2.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.2 Step hdf5 took 147.00 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 22.00 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 14.00 seconds. Removing intermediate container a8d6f0fb2536 ---> 536f64870bdf Step 25/38 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 01d450afdcab Step 26/38 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 5f9feabbd3cf ==================== Installing spfft ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.0.6.tar.gz SpFFT-1.0.6.tar.gz: OK Checksum of SpFFT-1.0.6.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.6 Step spfft took 5.00 seconds. ==================== Installing spla ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.5.5.tar.gz SpLA-1.5.5.tar.gz: OK Checksum of SpLA-1.5.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.5.5 Step spla took 6.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.5.2.tar.gz SIRIUS-7.5.2.tar.gz: OK Checksum of SIRIUS-7.5.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.5.2 Step sirius took 91.00 seconds. Removing intermediate container 5f9feabbd3cf ---> 1f08a4dcc709 Step 27/38 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 5c75633c2457 Step 28/38 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 65da62f7e822 ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.psmp Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 65da62f7e822 ---> b3bc78d8fe0b Step 29/38 : WORKDIR /opt/cp2k ---> Running in 1da144057d8a Removing intermediate container 1da144057d8a ---> 3843e99d3fb1 Step 30/38 : COPY ./Makefile . ---> 737185d49c5a Step 31/38 : COPY ./src ./src ---> 5a4477ffcd94 Step 32/38 : COPY ./exts ./exts ---> f93c28da20fb Step 33/38 : COPY ./tools/build_utils ./tools/build_utils ---> ac764329a975 Step 34/38 : COPY ./tools/conventions ./tools/conventions ---> 92e3db6495f0 Step 35/38 : COPY ./arch/Linux-x86-64-gfortran.dumpast ./arch/ ---> a97f58eee357 Step 36/38 : RUN /bin/bash -ec " ln -vs /opt/cp2k-toolchain/install/arch/local_warn.psmp ./arch/ && source /opt/cp2k-toolchain/install/setup && ./tools/conventions/test_conventions.sh |& tee report.log && rm -rf lib obj exe" ---> Running in 0af09b24bf88 './arch/local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Date: 2024-03-06 06:39:48+00:00 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 ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/exts/dbcsr/libdbcsr.a WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available cmp: /opt/cp2k/obj/git-ref: No such file or directory ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kgridcommon.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kgpu.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kfpga.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kgriddgemm.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kgridcpu.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kgridref.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kbase.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2koffload.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kfft.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kmetadyn_tools.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kmpiwrap.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kminimax.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kdbm.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kcommon.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libdbcsrx.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2khfxbase.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kinput.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libdbcsrarnoldi.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2ktas.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kfm.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kao.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kshg_int.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2ksubsys.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kdbt.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kgrid.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kpw_env.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kpw.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kxc.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2keri_mme.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kthermostat.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kemd.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kmain.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2ktmc.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kswarm.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kmc.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kmotion.a ar: creating /opt/cp2k/lib/Linux-x86-64-gfortran/dumpast/libcp2kstart.a 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 ar: creating /opt/cp2k/lib/local_warn/psmp/exts/dbcsr/libdbcsr.a WARNING: /opt/cp2k/tools/build_utils/get_revision_number failed to determine the Git commit and no REVISION file available ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kgpu.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kfpga.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kgridcommon.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kbase.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kgriddgemm.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2koffload.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kgridref.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kgridcpu.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kfft.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kmetadyn_tools.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kmpiwrap.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kminimax.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kdbm.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kcommon.a ar: creating /opt/cp2k/lib/local_warn/psmp/libdbcsrx.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kinput.a ar: creating /opt/cp2k/lib/local_warn/psmp/libdbcsrarnoldi.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2ktas.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kfm.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kao.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kshg_int.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2ksubsys.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kgrid.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kdbt.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kpw_env.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kpw.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2khfxbase.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2keri_mme.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kxc.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kthermostat.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kemd.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kmain.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2ktmc.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kswarm.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kmc.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kmotion.a ar: creating /opt/cp2k/lib/local_warn/psmp/libcp2kstart.a Suppressed entries: al_system_dynamics.F: Found WRITE statement with hardcoded unit in "dump_vel" https://cp2k.org/conv#c012 almo_scf.F: Found WRITE statement with hardcoded unit in "almo_scf_init" https://cp2k.org/conv#c012 base_hooks.F: Found CALL m_abort in procedure "cp_abort" https://cp2k.org/conv#c102 base_hooks.F: Found STOP statement in procedure "cp__a" https://cp2k.org/conv#c205 base_hooks.F: Found STOP statement in procedure "cp__b" https://cp2k.org/conv#c205 base_hooks.F: Found STOP statement in procedure "cp_abort" https://cp2k.org/conv#c205 base_hooks.F: Found WRITE statement with hardcoded unit in "cp_abort" https://cp2k.org/conv#c012 base_hooks.F: Found WRITE statement with hardcoded unit in "cp_hint" https://cp2k.org/conv#c012 base_hooks.F: Found WRITE statement with hardcoded unit in "cp_warn" https://cp2k.org/conv#c012 beta_gamma_psi.F: Found GOTO statement in procedure "bratio" https://cp2k.org/conv#c201 bfgs_optimizer.F: Found GOTO statement in procedure "rat_fun_opt" https://cp2k.org/conv#c201 cg_test.F: Found WRITE statement with hardcoded unit in "clebsch_gordon_test" https://cp2k.org/conv#c012 cp_dbcsr_operations.F: Found CALL cp_fm_gemm in procedure "cp_dbcsr_plus_fm_fm_t" https://cp2k.org/conv#c101 cp_dbcsr_operations.F: Found WRITE statement with hardcoded unit in "cp_dbcsr_plus_fm_fm_t" https://cp2k.org/conv#c012 cp_dbcsr_operations.F: Found WRITE statement with hardcoded unit in "create_bl_distribution" https://cp2k.org/conv#c012 cp_dbcsr_operations.F: Found WRITE statement with hardcoded unit in "dbcsr_create_dist_block_cyclic" https://cp2k.org/conv#c012 cp_ddapc_util.F: Found WRITE statement with hardcoded unit in "debug_charge" https://cp2k.org/conv#c012 cp_ddapc_util.F: Found WRITE statement with hardcoded unit in "debug_der_a_matrix" https://cp2k.org/conv#c012 cp_ddapc_util.F: Found WRITE statement with hardcoded unit in "debug_der_b_vector" https://cp2k.org/conv#c012 cp_error_handling.F: Found CALL mp_abort in procedure "cp_abort_handler" https://cp2k.org/conv#c103 cp_files.F: Found CLOSE statement in procedure "close_file" https://cp2k.org/conv#c204 cp_files.F: Found OPEN statement in procedure "open_file" https://cp2k.org/conv#c203 cp_fm_basic_linalg.F: Found CALL cp_fm_gemm in procedure "cp_complex_fm_gemm" https://cp2k.org/conv#c101 cp_fm_diag.F: Found CALL cp_fm_gemm in procedure "cp_fm_geeig_canon" https://cp2k.org/conv#c101 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "active" https://cp2k.org/conv#c012 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "cauchy" https://cp2k.org/conv#c012 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "freev" https://cp2k.org/conv#c012 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "lnsrlb" https://cp2k.org/conv#c012 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "mainlb" https://cp2k.org/conv#c012 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "prn1lb" https://cp2k.org/conv#c012 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "prn2lb" https://cp2k.org/conv#c012 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "prn3lb" https://cp2k.org/conv#c012 cp_lbfgs.F: Found WRITE statement with hardcoded unit in "subsm" https://cp2k.org/conv#c012 cp_log_handling.F: Found WRITE statement with hardcoded unit in "cp_int_to_string" https://cp2k.org/conv#c012 cp_log_handling.F: Found WRITE statement with hardcoded unit in "cp_logger_get_default_unit_nr" https://cp2k.org/conv#c012 cp_log_handling.F: Found WRITE statement with hardcoded unit in "cp_real_dp_to_string" https://cp2k.org/conv#c012 cp_parser_inpp_methods.F: Found READ with unchecked STAT in "inpp_process_directive" https://cp2k.org/conv#c001 cube_utils.F: Found WRITE statement with hardcoded unit in "return_cube_nonortho" https://cp2k.org/conv#c012 d3_poly.F: Found CALL RANDOM_NUMBER in procedure "poly_random" https://cp2k.org/conv#c104 dkh_main.F: Found WRITE statement with hardcoded unit in "kintegral" https://cp2k.org/conv#c012 dkh_main.F: Found WRITE statement with hardcoded unit in "kintegral_a" https://cp2k.org/conv#c012 dm_ls_scf_types.F: Found type ls_scf_env_type without initializer https://cp2k.org/conv#c016 domain_submatrix_methods.F: Found WRITE statement with hardcoded unit in "print_submatrices" https://cp2k.org/conv#c012 dumpdcd.F: Found CLOSE statement in procedure "dumpdcd" https://cp2k.org/conv#c204 dumpdcd.F: Found OPEN statement in procedure "dumpdcd" https://cp2k.org/conv#c203 dumpdcd.F: Found STOP statement in procedure "abort_program" https://cp2k.org/conv#c205 dumpdcd.F: Found STOP statement in procedure "dumpdcd" https://cp2k.org/conv#c205 dumpdcd.F: Found WRITE statement with hardcoded unit in "abort_program" https://cp2k.org/conv#c012 dumpdcd.F: Found WRITE statement with hardcoded unit in "print_help" https://cp2k.org/conv#c012 eip_silicon.F: Found OPEN statement in procedure "eip_bazant_silicon" https://cp2k.org/conv#c203 eip_silicon.F: Found OPEN statement in procedure "eip_lenosky_silicon" https://cp2k.org/conv#c203 eip_silicon.F: Found WRITE statement with hardcoded unit in "eip_bazant_silicon" https://cp2k.org/conv#c012 eip_silicon.F: Found WRITE statement with hardcoded unit in "eip_lenosky_silicon" https://cp2k.org/conv#c012 eip_silicon.F: Found WRITE statement with hardcoded unit in "subfeniat_b" https://cp2k.org/conv#c012 eip_silicon.F: Found WRITE statement with hardcoded unit in "subfeniat_l" https://cp2k.org/conv#c012 ewald_environment_types.F: Found type ewald_environment_type without initializer https://cp2k.org/conv#c016 exclusion_types.F: Found type exclusion_type without initializer https://cp2k.org/conv#c016 exstates_types.F: Found type excited_energy_type without initializer https://cp2k.org/conv#c016 exstates_types.F: Found type wfn_history_type without initializer https://cp2k.org/conv#c016 extended_system_init.F: Found WRITE statement with hardcoded unit in "init_barostat_variables" https://cp2k.org/conv#c012 extended_system_types.F: Found type lnhc_parameters_type without initializer https://cp2k.org/conv#c016 extended_system_types.F: Found type map_info_type without initializer https://cp2k.org/conv#c016 extended_system_types.F: Found type nhc_info_type without initializer https://cp2k.org/conv#c016 extended_system_types.F: Found type npt_info_type without initializer https://cp2k.org/conv#c016 extended_system_types.F: Found type point_info_type without initializer https://cp2k.org/conv#c016 farming_methods.F: Found CLOSE statement in procedure "farming_parse_input" https://cp2k.org/conv#c204 farming_methods.F: Found OPEN statement in procedure "farming_parse_input" https://cp2k.org/conv#c203 farming_types.F: Found type farming_env_type without initializer https://cp2k.org/conv#c016 farming_types.F: Found type job_type without initializer https://cp2k.org/conv#c016 fftw3_lib.F: 'dim_istride' is used uninitialized [-Wuninitialized] fftw3_lib.F: 'dim_n' is used uninitialized [-Wuninitialized] fftw3_lib.F: 'dim_ostride' is used uninitialized [-Wuninitialized] fftw3_lib.F: Same actual argument associated with INTENT(OUT) argument 'in' and INTENT(OUT) argument 'out' at (1) fist_efield_types.F: Found type fist_efield_type without initializer https://cp2k.org/conv#c016 fist_energy_types.F: Found type fist_energy_type without initializer https://cp2k.org/conv#c016 fist_environment_types.F: Found type fist_environment_type without initializer https://cp2k.org/conv#c016 fist_force.F: Found type debug_variables_type without initializer https://cp2k.org/conv#c016 fist_neighbor_list_types.F: Found type fist_neighbor_type without initializer https://cp2k.org/conv#c016 fist_neighbor_list_types.F: Found type neighbor_kind_pairs_type without initializer https://cp2k.org/conv#c016 fist_neighbor_lists.F: Found type local_atoms_type without initializer https://cp2k.org/conv#c016 force_field_types.F: Found type amber_info_type without initializer https://cp2k.org/conv#c016 force_field_types.F: Found type charmm_info_type without initializer https://cp2k.org/conv#c016 force_field_types.F: Found type force_field_type without initializer https://cp2k.org/conv#c016 force_field_types.F: Found type gromos_info_type without initializer https://cp2k.org/conv#c016 force_field_types.F: Found type input_info_type without initializer https://cp2k.org/conv#c016 fp_types.F: Found type fp_type without initializer https://cp2k.org/conv#c016 fparser.F: Found WRITE statement with hardcoded unit in "parseerrmsg" https://cp2k.org/conv#c012 free_energy_methods.F: Found WRITE statement with hardcoded unit in "ui_check_norm_sc" https://cp2k.org/conv#c012 free_energy_methods.F: Found WRITE statement with hardcoded unit in "ui_check_norm_sc_low" https://cp2k.org/conv#c012 free_energy_methods.F: Found WRITE statement with hardcoded unit in "ui_check_trend" https://cp2k.org/conv#c012 free_energy_types.F: Found type free_energy_type without initializer https://cp2k.org/conv#c016 free_energy_types.F: Found type statistical_type without initializer https://cp2k.org/conv#c016 free_energy_types.F: Found type ui_conv_type without initializer https://cp2k.org/conv#c016 free_energy_types.F: Found type ui_var_type without initializer https://cp2k.org/conv#c016 glbopt_history.F: Found WRITE statement with hardcoded unit in "verify_history_lookup" https://cp2k.org/conv#c012 glbopt_mincrawl.F: Found WRITE statement with hardcoded unit in "print_tempdist" https://cp2k.org/conv#c012 gle_system_types.F: Found type gle_thermo_type without initializer https://cp2k.org/conv#c016 gle_system_types.F: Found type gle_type without initializer https://cp2k.org/conv#c016 graph.F: Found CALL RANDOM_SEED in procedure "graph" https://cp2k.org/conv#c105 graph.F: Found WRITE statement with hardcoded unit in "graph" https://cp2k.org/conv#c012 graph_methods.F: Found OPEN statement in procedure "fes_cube_write" https://cp2k.org/conv#c203 graph_methods.F: Found WRITE statement with hardcoded unit in "fes_cube_write" https://cp2k.org/conv#c012 graph_methods.F: Found WRITE statement with hardcoded unit in "fes_min" https://cp2k.org/conv#c012 graph_methods.F: Found WRITE statement with hardcoded unit in "fes_path" https://cp2k.org/conv#c012 graph_utils.F: Found WRITE statement with hardcoded unit in "get_val_res" https://cp2k.org/conv#c012 graphcon.F: Found GOTO statement in procedure "all_permutations" https://cp2k.org/conv#c201 graphcon.F: Found WRITE statement with hardcoded unit in "reorder_graph" https://cp2k.org/conv#c012 graphcon.F: Found type class without initializer https://cp2k.org/conv#c016 graphcon.F: Found type graph_type without initializer https://cp2k.org/conv#c016 graphcon.F: Found type superclass without initializer https://cp2k.org/conv#c016 graphcon.F: Found type vertex without initializer https://cp2k.org/conv#c016 hartree_local_types.F: Found type ecoul_1center_type without initializer https://cp2k.org/conv#c016 hartree_local_types.F: Found type hartree_local_type without initializer https://cp2k.org/conv#c016 hfx_compression_methods.F: Found READ with unchecked STAT in "hfx_decompress_cache" https://cp2k.org/conv#c001 hfx_energy_potential.F: Found WRITE statement with hardcoded unit in "print_integrals" https://cp2k.org/conv#c012 hirshfeld_types.F: Found type hirshfeld_type without initializer https://cp2k.org/conv#c016 hirshfeld_types.F: Found type shape_fn without initializer https://cp2k.org/conv#c016 input_enumeration_types.F: Found WRITE statement with hardcoded unit in "enum_i2c" https://cp2k.org/conv#c012 input_keyword_types.F: Found type keyword_type without initializer https://cp2k.org/conv#c016 input_parsing.F: Found WRITE statement with hardcoded unit in "section_vals_parse" https://cp2k.org/conv#c012 integration_grid_types.F: Found type grid_batch_info_type without initializer https://cp2k.org/conv#c016 integration_grid_types.F: Found type grid_batch_val_1d_type without initializer https://cp2k.org/conv#c016 integration_grid_types.F: Found type grid_batch_val_2d_type without initializer https://cp2k.org/conv#c016 integration_grid_types.F: Found type integration_grid_type without initializer https://cp2k.org/conv#c016 integration_grid_types.F: Found type integration_grid_value_type without initializer https://cp2k.org/conv#c016 integrator_utils.F: Found type old_variables_type without initializer https://cp2k.org/conv#c016 integrator_utils.F: Found type tmp_variables_type without initializer https://cp2k.org/conv#c016 kg_environment_types.F: Found type energy_correction_type without initializer https://cp2k.org/conv#c016 kg_environment_types.F: Found type kg_environment_type without initializer https://cp2k.org/conv#c016 kg_environment_types.F: Found type subset_type without initializer https://cp2k.org/conv#c016 kg_vertex_coloring_methods.F: Found type vertex without initializer https://cp2k.org/conv#c016 kg_vertex_coloring_methods.F: Found type vertex_p_type without initializer https://cp2k.org/conv#c016 kpoint_types.F: Found type kpoint_env_p_type without initializer https://cp2k.org/conv#c016 kpoint_types.F: Found type kpoint_env_type without initializer https://cp2k.org/conv#c016 kpoint_types.F: Found type kpoint_sym_p_type without initializer https://cp2k.org/conv#c016 kpoint_types.F: Found type kpoint_sym_type without initializer https://cp2k.org/conv#c016 kpoint_types.F: Found type kpoint_type without initializer https://cp2k.org/conv#c016 libcp2k.F: Found type eri2array without initializer https://cp2k.org/conv#c016 library_tests.F: Found CALL RANDOM_NUMBER in procedure "copy_test" https://cp2k.org/conv#c104 library_tests.F: Found CALL RANDOM_NUMBER in procedure "cp_fm_gemm_test" https://cp2k.org/conv#c104 library_tests.F: Found CALL RANDOM_NUMBER in procedure "fft_test" https://cp2k.org/conv#c104 library_tests.F: Found CALL RANDOM_NUMBER in procedure "rs_pw_transfer_test" https://cp2k.org/conv#c104 lri_environment_types.F: Found type carray without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type int_container without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_bas_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_clebsch_gordon_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_environment_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_force_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_int_rho_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_int_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_kind_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_ppl_int_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_ppl_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_rhoab_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type lri_spin_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type ri_fit_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type stat_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type wbas_type without initializer https://cp2k.org/conv#c016 lri_environment_types.F: Found type wmat_type without initializer https://cp2k.org/conv#c016 lri_optimize_ri_basis_types.F: Found type lri_gcc_p_type without initializer https://cp2k.org/conv#c016 lri_optimize_ri_basis_types.F: Found type lri_opt_type without initializer https://cp2k.org/conv#c016 lri_optimize_ri_basis_types.F: Found type lri_subset_type without initializer https://cp2k.org/conv#c016 machine.F: Found CALL m_abort in procedure "m_getcwd" https://cp2k.org/conv#c102 machine.F: Found CALL m_abort in procedure "m_hostnm" https://cp2k.org/conv#c102 machine.F: Found CALL m_abort in procedure "m_mov" https://cp2k.org/conv#c102 machine.F: Found CLOSE statement in procedure "m_memory_details" https://cp2k.org/conv#c204 machine.F: Found OPEN statement in procedure "m_cpuinfo" https://cp2k.org/conv#c203 machine.F: Found OPEN statement in procedure "m_memory" https://cp2k.org/conv#c203 machine.F: Found OPEN statement in procedure "m_memory_details" https://cp2k.org/conv#c203 machine.F: Found WRITE statement with hardcoded unit in "m_getcwd" https://cp2k.org/conv#c012 machine.F: Found WRITE statement with hardcoded unit in "m_hostnm" https://cp2k.org/conv#c012 machine.F: Found WRITE statement with hardcoded unit in "m_mov" https://cp2k.org/conv#c012 mao_methods.F: Found type mblocks without initializer https://cp2k.org/conv#c016 mao_types.F: Found type mao_type without initializer https://cp2k.org/conv#c016 mathlib.F: Found WRITE statement with hardcoded unit in "diag" https://cp2k.org/conv#c012 mc_coordinates.F: Found WRITE statement with hardcoded unit in "generate_cbmc_swap_config" https://cp2k.org/conv#c012 mc_move_control.F: Found WRITE statement with hardcoded unit in "mc_move_update" https://cp2k.org/conv#c012 mdctrl_types.F: Found type glbopt_mdctrl_data_type without initializer https://cp2k.org/conv#c016 memory_utilities_unittest.F: Found WRITE statement with hardcoded unit in "check_real_rank1_allocated" https://cp2k.org/conv#c012 memory_utilities_unittest.F: Found WRITE statement with hardcoded unit in "check_real_rank1_unallocated" https://cp2k.org/conv#c012 memory_utilities_unittest.F: Found WRITE statement with hardcoded unit in "check_real_rank2_allocated" https://cp2k.org/conv#c012 memory_utilities_unittest.F: Found WRITE statement with hardcoded unit in "check_real_rank2_unallocated" https://cp2k.org/conv#c012 memory_utilities_unittest.F: Found WRITE statement with hardcoded unit in "check_string_rank1_allocated" https://cp2k.org/conv#c012 memory_utilities_unittest.F: Found WRITE statement with hardcoded unit in "check_string_rank1_unallocated" https://cp2k.org/conv#c012 message_passing.F: Found CALL m_abort in procedure "mp_abort" https://cp2k.org/conv#c102 message_passing.F: Found CLOSE statement in procedure "mp_file_close" https://cp2k.org/conv#c204 message_passing.F: Found OPEN statement in procedure "mp_file_open" https://cp2k.org/conv#c203 message_passing.F: Found STOP statement in procedure "mp_abort" https://cp2k.org/conv#c205 message_passing.F: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) message_passing.F: Type mismatch between actual argument at (1) and actual argument at (2) (REAL(4)/INTEGER(4)). message_passing.F: USE statement at (1) has no ONLY qualifier [-Wuse-without-only] message_passing.fypp: Rank mismatch between actual argument at (1) and actual argument at (2) (rank-1 and scalar) message_passing.fypp: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-1) message_passing.fypp: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-3) message_passing.fypp: Rank mismatch between actual argument at (1) and actual argument at (2) (scalar and rank-4) message_passing.fypp: Type mismatch between actual argument at (1) and actual argument at (2) (COMPLEX(8)/COMPLEX(4)). metadynamics_types.F: Found type hills_env_type without initializer https://cp2k.org/conv#c016 metadynamics_types.F: Found type meta_env_type without initializer https://cp2k.org/conv#c016 metadynamics_types.F: Found type metavar_type without initializer https://cp2k.org/conv#c016 metadynamics_types.F: Found type multiple_walkers_type without initializer https://cp2k.org/conv#c016 metadynamics_types.F: Found type wall_type without initializer https://cp2k.org/conv#c016 mixed_cdft_types.F: Found type buffers without initializer https://cp2k.org/conv#c016 mixed_cdft_types.F: Found type mixed_cdft_dlb_type without initializer https://cp2k.org/conv#c016 mixed_cdft_types.F: Found type mixed_cdft_settings_type without initializer https://cp2k.org/conv#c016 mixed_cdft_types.F: Found type mixed_cdft_type without initializer https://cp2k.org/conv#c016 mixed_cdft_types.F: Found type mixed_cdft_work_type without initializer https://cp2k.org/conv#c016 mixed_cdft_types.F: Found type p_buffers without initializer https://cp2k.org/conv#c016 mixed_cdft_types.F: Found type repl_info without initializer https://cp2k.org/conv#c016 mixed_energy_types.F: Found type mixed_energy_type without initializer https://cp2k.org/conv#c016 mixed_energy_types.F: Found type mixed_force_type without initializer https://cp2k.org/conv#c016 mltfftsg_tools.F: Found WRITE statement with hardcoded unit in "ctrig" https://cp2k.org/conv#c012 mm_mapping_library.F: Found type ff_map_type without initializer https://cp2k.org/conv#c016 mode_selective.F: Found READ with unchecked STAT in "bfgs_guess" https://cp2k.org/conv#c001 mode_selective.F: Found type ms_vib_type without initializer https://cp2k.org/conv#c016 molsym.F: Found type molsym_type without initializer https://cp2k.org/conv#c016 mscfg_types.F: Found type molecular_scf_guess_env_type without initializer https://cp2k.org/conv#c016 negf_atom_map.F: Found type negf_atom_map_type without initializer https://cp2k.org/conv#c016 negf_control_types.F: Found type negf_control_contact_type without initializer https://cp2k.org/conv#c016 negf_control_types.F: Found type negf_control_type without initializer https://cp2k.org/conv#c016 negf_env_types.F: Found type negf_env_contact_type without initializer https://cp2k.org/conv#c016 negf_env_types.F: Found type negf_env_type without initializer https://cp2k.org/conv#c016 negf_green_methods.F: Found type sancho_work_matrices_type without initializer https://cp2k.org/conv#c016 negf_integr_cc.F: Found type ccquad_type without initializer https://cp2k.org/conv#c016 negf_integr_simpson.F: Found type simpsonrule_subinterval_type without initializer https://cp2k.org/conv#c016 negf_integr_simpson.F: Found type simpsonrule_type without initializer https://cp2k.org/conv#c016 negf_methods.F: Found CALL with NULL() as argument in procedure "converge_density" https://cp2k.org/conv#c007 negf_methods.F: Found CALL with NULL() as argument in procedure "guess_fermi_level" https://cp2k.org/conv#c007 negf_methods.F: Found CALL with NULL() as argument in procedure "shift_potential" https://cp2k.org/conv#c007 negf_methods.F: Found type integration_status_type without initializer https://cp2k.org/conv#c016 nequip_unittest.F: Found WRITE statement with hardcoded unit in "nequip_unittest" https://cp2k.org/conv#c012 nnp_environment_types.F: Found type nnp_acsf_ang_type without initializer https://cp2k.org/conv#c016 nnp_environment_types.F: Found type nnp_acsf_rad_type without initializer https://cp2k.org/conv#c016 nnp_environment_types.F: Found type nnp_arc_type without initializer https://cp2k.org/conv#c016 nnp_environment_types.F: Found type nnp_neighbor_type without initializer https://cp2k.org/conv#c016 nnp_environment_types.F: Found type nnp_symfgrp_type without initializer https://cp2k.org/conv#c016 nnp_environment_types.F: Found type nnp_type without initializer https://cp2k.org/conv#c016 optimize_basis_types.F: Found type basis_optimization_type without initializer https://cp2k.org/conv#c016 optimize_basis_types.F: Found type derived_basis_info without initializer https://cp2k.org/conv#c016 optimize_basis_types.F: Found type exp_constraint_type without initializer https://cp2k.org/conv#c016 optimize_basis_types.F: Found type flex_basis_type without initializer https://cp2k.org/conv#c016 optimize_basis_types.F: Found type kind_basis_type without initializer https://cp2k.org/conv#c016 optimize_basis_types.F: Found type subset_type without initializer https://cp2k.org/conv#c016 optimize_input.F: Found type fm_env_type without initializer https://cp2k.org/conv#c016 optimize_input.F: Found type oi_env_type without initializer https://cp2k.org/conv#c016 optimize_input.F: Found type variable_type without initializer https://cp2k.org/conv#c016 outer_scf_control_types.F: Found type outer_scf_control_type without initializer https://cp2k.org/conv#c016 outer_scf_control_types.F: Found type qs_outer_scf_type without initializer https://cp2k.org/conv#c016 parallel_gemm_api.F: Found CALL cp_fm_gemm in procedure "parallel_gemm_fm" https://cp2k.org/conv#c101 parallel_rng_types_unittest.F: Found WRITE statement with hardcoded unit in "dump_reload_check" https://cp2k.org/conv#c012 parallel_rng_types_unittest.F: Found WRITE statement with hardcoded unit in "parallel_rng_types_test" https://cp2k.org/conv#c012 parallel_rng_types_unittest.F: Found WRITE statement with hardcoded unit in "shuffle_check" https://cp2k.org/conv#c012 pexsi_types.F: Found type lib_pexsi_env without initializer https://cp2k.org/conv#c016 powell.F: Found GOTO statement in procedure "newuob" https://cp2k.org/conv#c201 preconditioner_makes.F: Found WRITE statement with hardcoded unit in "make_full_all" https://cp2k.org/conv#c012 preconditioner_makes.F: Found WRITE statement with hardcoded unit in "make_full_all_ortho" https://cp2k.org/conv#c012 preconditioner_types.F: Found type preconditioner_p_type without initializer https://cp2k.org/conv#c016 preconditioner_types.F: Found type preconditioner_type without initializer https://cp2k.org/conv#c016 ps_implicit_methods.F: OMP PARALLEL without DEFAULT(NONE) found in "ps_implicit_prepare_blocks" https://cp2k.org/conv#c006 ps_wavelet_base.F: Found WRITE statement with hardcoded unit in "f_poissonsolver" https://cp2k.org/conv#c012 ps_wavelet_base.F: Found WRITE statement with hardcoded unit in "p_poissonsolver" https://cp2k.org/conv#c012 ps_wavelet_base.F: Found WRITE statement with hardcoded unit in "s_poissonsolver" https://cp2k.org/conv#c012 ps_wavelet_fft3d.F: Found WRITE statement with hardcoded unit in "ctrig" https://cp2k.org/conv#c012 ps_wavelet_fft3d.F: Found WRITE statement with hardcoded unit in "fourier_dim" https://cp2k.org/conv#c012 ps_wavelet_kernel.F: Found WRITE statement with hardcoded unit in "indices" https://cp2k.org/conv#c012 ps_wavelet_scaling_function.F: Found WRITE statement with hardcoded unit in "ftest" https://cp2k.org/conv#c012 ps_wavelet_scaling_function.F: Found WRITE statement with hardcoded unit in "scaling_function" https://cp2k.org/conv#c012 ps_wavelet_scaling_function.F: Found WRITE statement with hardcoded unit in "wavelet_function" https://cp2k.org/conv#c012 ps_wavelet_util.F: Found WRITE statement with hardcoded unit in "p_fft_dimensions" https://cp2k.org/conv#c012 ps_wavelet_util.F: Found WRITE statement with hardcoded unit in "s_fft_dimensions" https://cp2k.org/conv#c012 pw_grids.F: Found WRITE statement with hardcoded unit in "pw_grid_sort" https://cp2k.org/conv#c012 qmmm_gaussian_types.F: Found type qmmm_gaussian_p_type without initializer https://cp2k.org/conv#c016 qmmm_gaussian_types.F: Found type qmmm_gaussian_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type add_env_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type add_set_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type add_shell_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type gridlevel_info_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type image_charge_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_env_mm_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_env_qm_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_imomm_link_p_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_imomm_link_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_links_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_per_pot_p_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_per_pot_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_pot_p_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_pot_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_pseudo_link_p_type without initializer https://cp2k.org/conv#c016 qmmm_types_low.F: Found type qmmm_pseudo_link_type without initializer https://cp2k.org/conv#c016 qs_active_space_methods.F: Found type eri_fcidump_checksum without initializer https://cp2k.org/conv#c016 qs_active_space_methods.F: Found type eri_fcidump_print without initializer https://cp2k.org/conv#c016 qs_atomic_block.F: Found type atom_matrix_type without initializer https://cp2k.org/conv#c016 qs_block_davidson_types.F: Found type davidson_type without initializer https://cp2k.org/conv#c016 qs_cdft_opt_types.F: Found type cdft_opt_type without initializer https://cp2k.org/conv#c016 qs_cdft_types.F: Found type becke_constraint_type without initializer https://cp2k.org/conv#c016 qs_cdft_types.F: Found type becke_vector_buffer without initializer https://cp2k.org/conv#c016 qs_cdft_types.F: Found type cdft_control_type without initializer https://cp2k.org/conv#c016 qs_cdft_types.F: Found type cdft_group_type without initializer https://cp2k.org/conv#c016 qs_cdft_types.F: Found type hirshfeld_constraint_type without initializer https://cp2k.org/conv#c016 qs_charges_types.F: Found type qs_charges_type without initializer https://cp2k.org/conv#c016 qs_density_mixing_types.F: Found type cp_1d_z_p_type without initializer https://cp2k.org/conv#c016 qs_density_mixing_types.F: Found type mixing_storage_type without initializer https://cp2k.org/conv#c016 qs_dftb_types.F: Found type qs_dftb_atom_type without initializer https://cp2k.org/conv#c016 qs_dftb_types.F: Found type qs_dftb_pairpot_type without initializer https://cp2k.org/conv#c016 qs_dispersion_pairpot.F: Found type dcnum_type without initializer https://cp2k.org/conv#c016 qs_dispersion_types.F: Found type cn_atom_list without initializer https://cp2k.org/conv#c016 qs_dispersion_types.F: Found type cn_kind_list without initializer https://cp2k.org/conv#c016 qs_dispersion_types.F: Found type qs_atom_dispersion_type without initializer https://cp2k.org/conv#c016 qs_dispersion_types.F: Found type qs_dispersion_type without initializer https://cp2k.org/conv#c016 qs_energy_types.F: Found type qs_energy_type without initializer https://cp2k.org/conv#c016 qs_environment_types.F: Found type qs_environment_type without initializer https://cp2k.org/conv#c016 qs_external_density.F: Found WRITE statement with hardcoded unit in "external_read_density" https://cp2k.org/conv#c012 qs_fb_atomic_halo_types.F: Found type fb_atomic_halo_data without initializer https://cp2k.org/conv#c016 qs_fb_atomic_halo_types.F: Found type fb_atomic_halo_list_data without initializer https://cp2k.org/conv#c016 qs_fb_atomic_halo_types.F: Found type fb_atomic_halo_list_obj without initializer https://cp2k.org/conv#c016 qs_fb_atomic_halo_types.F: Found type fb_atomic_halo_obj without initializer https://cp2k.org/conv#c016 qs_fb_buffer_types.F: Found type fb_buffer_d_data without initializer https://cp2k.org/conv#c016 qs_fb_buffer_types.F: Found type fb_buffer_i_data without initializer https://cp2k.org/conv#c016 qs_fb_com_tasks_types.F: Found type fb_com_atom_pairs_data without initializer https://cp2k.org/conv#c016 qs_fb_com_tasks_types.F: Found type fb_com_atom_pairs_obj without initializer https://cp2k.org/conv#c016 qs_fb_com_tasks_types.F: Found type fb_com_tasks_data without initializer https://cp2k.org/conv#c016 qs_fb_com_tasks_types.F: Found type fb_com_tasks_obj without initializer https://cp2k.org/conv#c016 qs_fb_distribution_methods.F: Found type fb_distribution_element without initializer https://cp2k.org/conv#c016 qs_fb_distribution_methods.F: Found type fb_distribution_list without initializer https://cp2k.org/conv#c016 qs_fb_distribution_methods.F: Found type fb_preferred_procs_list without initializer https://cp2k.org/conv#c016 qs_fb_env_methods.F: Found CALL cp_fm_gemm in procedure "fb_env_do_diag" https://cp2k.org/conv#c101 qs_fb_env_types.F: Found type fb_env_data without initializer https://cp2k.org/conv#c016 qs_fb_env_types.F: Found type fb_env_obj without initializer https://cp2k.org/conv#c016 qs_fb_filter_matrix_methods.F: Found WRITE statement with hardcoded unit in "fb_fltrmat_build_atomic_fltrmat" https://cp2k.org/conv#c012 qs_fb_hash_table_types.F: Found type fb_hash_table_data without initializer https://cp2k.org/conv#c016 qs_fb_hash_table_types.F: Found type fb_hash_table_element without initializer https://cp2k.org/conv#c016 qs_fb_matrix_data_types.F: Found type fb_matrix_data_data without initializer https://cp2k.org/conv#c016 qs_fb_trial_fns_types.F: Found type fb_trial_fns_data without initializer https://cp2k.org/conv#c016 qs_fb_trial_fns_types.F: Found type fb_trial_fns_obj without initializer https://cp2k.org/conv#c016 qs_force_types.F: Found type qs_force_type without initializer https://cp2k.org/conv#c016 qs_gcp_types.F: Found type qs_gcp_kind_type without initializer https://cp2k.org/conv#c016 qs_gcp_types.F: Found type qs_gcp_type without initializer https://cp2k.org/conv#c016 qs_grid_atom.F: Found type atom_integration_grid_type without initializer https://cp2k.org/conv#c016 qs_grid_atom.F: Found type grid_atom_type without initializer https://cp2k.org/conv#c016 qs_grid_atom.F: Found type grid_batch_type without initializer https://cp2k.org/conv#c016 qs_gspace_mixing.F: Found WRITE statement with hardcoded unit in "broyden_mixing_new" https://cp2k.org/conv#c012 qs_harmonics_atom.F: Found type harmonics_atom_type without initializer https://cp2k.org/conv#c016 qs_initial_guess.F: Found WRITE statement with hardcoded unit in "calculate_first_density_matrix" https://cp2k.org/conv#c012 qs_initial_guess.F: Found type atom_matrix_type without initializer https://cp2k.org/conv#c016 qs_kernel_types.F: Found type full_kernel_env_type without initializer https://cp2k.org/conv#c016 qs_kind_types.F: Found type dft_plus_u_type without initializer https://cp2k.org/conv#c016 qs_kind_types.F: Found type qs_kind_p_type without initializer https://cp2k.org/conv#c016 qs_ks_qmmm_types.F: Found type qs_ks_qmmm_env_type without initializer https://cp2k.org/conv#c016 qs_linres_atom_current.F: Found WRITE statement with hardcoded unit in "calculate_jrho_atom_rad" https://cp2k.org/conv#c012 qs_linres_current.F: Found WRITE statement with hardcoded unit in "box_atoms" https://cp2k.org/conv#c012 qs_linres_current.F: Found WRITE statement with hardcoded unit in "box_atoms_new" https://cp2k.org/conv#c012 qs_linres_current.F: Found WRITE statement with hardcoded unit in "calculate_jrho_resp" https://cp2k.org/conv#c012 qs_linres_current.F: Found WRITE statement with hardcoded unit in "collocate_gauge_new" https://cp2k.org/conv#c012 qs_linres_current.F: Found type box_type without initializer https://cp2k.org/conv#c016 qs_linres_issc_utils.F: Found WRITE statement with hardcoded unit in "issc_issc" https://cp2k.org/conv#c012 qs_loc_types.F: Found type localized_wfn_control_type without initializer https://cp2k.org/conv#c016 qs_loc_types.F: Found type qs_loc_env_type without initializer https://cp2k.org/conv#c016 qs_local_rho_types.F: Found type local_rho_type without initializer https://cp2k.org/conv#c016 qs_local_rho_types.F: Found type rhoz_type without initializer https://cp2k.org/conv#c016 qs_localization_methods.F: Found type set_c_1d_type without initializer https://cp2k.org/conv#c016 qs_localization_methods.F: Found type set_c_2d_type without initializer https://cp2k.org/conv#c016 qs_matrix_pools.F: Found type qs_matrix_pools_type without initializer https://cp2k.org/conv#c016 qs_mo_types.F: Found type mo_set_p_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type list_search_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type neighbor_list_iterator_p_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type neighbor_list_iterator_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type neighbor_list_p_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type neighbor_list_set_p_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type neighbor_list_set_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type neighbor_list_task_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type neighbor_list_type without initializer https://cp2k.org/conv#c016 qs_neighbor_list_types.F: Found type neighbor_node_type without initializer https://cp2k.org/conv#c016 qs_neighbor_lists.F: Found type local_atoms_type without initializer https://cp2k.org/conv#c016 qs_nl_hash_table_types.F: Found type nl_hash_table_data without initializer https://cp2k.org/conv#c016 qs_nl_hash_table_types.F: Found type nl_hash_table_element without initializer https://cp2k.org/conv#c016 qs_o3c_types.F: Found type o3c_container_type without initializer https://cp2k.org/conv#c016 qs_o3c_types.F: Found type o3c_int_type without initializer https://cp2k.org/conv#c016 qs_o3c_types.F: Found type o3c_iterator_type without initializer https://cp2k.org/conv#c016 qs_o3c_types.F: Found type o3c_pair_type without initializer https://cp2k.org/conv#c016 qs_o3c_types.F: Found type o3c_vec_type without initializer https://cp2k.org/conv#c016 qs_ot.F: Found WRITE statement with hardcoded unit in "qs_ot_generate_rotation" https://cp2k.org/conv#c012 qs_ot_types.F: Found type qs_ot_settings_type without initializer https://cp2k.org/conv#c016 qs_ot_types.F: Found type qs_ot_type without initializer https://cp2k.org/conv#c016 qs_p_env_types.F: Found type qs_p_env_type without initializer https://cp2k.org/conv#c016 qs_pdos.F: Found type ldos_p_type without initializer https://cp2k.org/conv#c016 qs_pdos.F: Found type ldos_type without initializer https://cp2k.org/conv#c016 qs_pdos.F: Found type r_ldos_p_type without initializer https://cp2k.org/conv#c016 qs_pdos.F: Found type r_ldos_type without initializer https://cp2k.org/conv#c016 qs_period_efield_types.F: Found type efield_berry_type without initializer https://cp2k.org/conv#c016 qs_resp.F: Found type resp_p_type without initializer https://cp2k.org/conv#c016 qs_resp.F: Found type resp_type without initializer https://cp2k.org/conv#c016 qs_rho0_types.F: Found type mpole_gau_overlap without initializer https://cp2k.org/conv#c016 qs_rho0_types.F: Found type mpole_rho_atom without initializer https://cp2k.org/conv#c016 qs_rho0_types.F: Found type rho0_atom_type without initializer https://cp2k.org/conv#c016 qs_rho0_types.F: Found type rho0_mpole_type without initializer https://cp2k.org/conv#c016 qs_rho_atom_methods.F: Found WRITE statement with hardcoded unit in "init_rho_atom" https://cp2k.org/conv#c012 qs_rho_types.F: Found type qs_rho_p_type without initializer https://cp2k.org/conv#c016 qs_scf_types.F: Found type floating_basis_type without initializer https://cp2k.org/conv#c016 qs_scf_types.F: Found type krylov_space_type without initializer https://cp2k.org/conv#c016 qs_scf_types.F: Found type qs_scf_env_type without initializer https://cp2k.org/conv#c016 qs_scf_types.F: Found type subspace_env_type without initializer https://cp2k.org/conv#c016 qs_tddfpt2_stda_types.F: Found type stda_env_type without initializer https://cp2k.org/conv#c016 qs_tddfpt2_stda_types.F: Found type stda_kind_p_type without initializer https://cp2k.org/conv#c016 qs_tddfpt2_stda_types.F: Found type stda_kind_type without initializer https://cp2k.org/conv#c016 qs_tddfpt2_types.F: Found type tddfpt_ground_state_mos without initializer https://cp2k.org/conv#c016 qs_tddfpt2_types.F: Found type tddfpt_work_matrices without initializer https://cp2k.org/conv#c016 qs_tddfpt_types.F: Found type tddfpt_env_type without initializer https://cp2k.org/conv#c016 qs_tddfpt_utils.F: Found type simple_solution_sorter without initializer https://cp2k.org/conv#c016 qs_wannier90.F: Found type berry_matrix_type without initializer https://cp2k.org/conv#c016 qs_wf_history_types.F: Found type qs_wf_history_p_type without initializer https://cp2k.org/conv#c016 qs_wf_history_types.F: Found type qs_wf_history_type without initializer https://cp2k.org/conv#c016 qs_wf_history_types.F: Found type qs_wf_snapshot_p_type without initializer https://cp2k.org/conv#c016 qs_wf_history_types.F: Found type qs_wf_snapshot_type without initializer https://cp2k.org/conv#c016 rel_control_types.F: Found type rel_control_type without initializer https://cp2k.org/conv#c016 replica_types.F: Found type replica_env_p_type without initializer https://cp2k.org/conv#c016 replica_types.F: Found type replica_env_type without initializer https://cp2k.org/conv#c016 scf_control_types.F: Found type diagonalization_type without initializer https://cp2k.org/conv#c016 scf_control_types.F: Found type scf_control_type without initializer https://cp2k.org/conv#c016 scf_control_types.F: Found type smear_type without initializer https://cp2k.org/conv#c016 se_core_matrix.F: Found WRITE statement with hardcoded unit in "aa" https://cp2k.org/conv#c012 se_core_matrix.F: Found WRITE statement with hardcoded unit in "makeds" https://cp2k.org/conv#c012 se_core_matrix.F: Found WRITE statement with hardcoded unit in "makes" https://cp2k.org/conv#c012 se_fock_matrix_coulomb.F: Found WRITE statement with hardcoded unit in "build_fock_matrix_coulomb_lr" https://cp2k.org/conv#c012 se_fock_matrix_dbg.F: Found WRITE statement with hardcoded unit in "dbg_energy_coulomb_lr" https://cp2k.org/conv#c012 semi_empirical_expns3_types.F: Found type semi_empirical_expns3_p_type without initializer https://cp2k.org/conv#c016 semi_empirical_expns3_types.F: Found type semi_empirical_expns3_type without initializer https://cp2k.org/conv#c016 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_dcore_nucint_ana" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_dcorecore_ana" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_drotnuc_ana" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_dssss_nucint_ana" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_dterep_ana" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_rotint_ana" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_rotmat_der" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "check_value" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Found WRITE statement with hardcoded unit in "rot_2el_2c_first_debug" https://cp2k.org/conv#c012 semi_empirical_int_debug.F: Procedure 'check_value' called with an implicit interface at (1) [-Wimplicit-interface] semi_empirical_mpole_methods.F: Found WRITE statement with hardcoded unit in "semi_empirical_mpole_p_setup" https://cp2k.org/conv#c012 semi_empirical_mpole_types.F: Found type nddo_mpole_type without initializer https://cp2k.org/conv#c016 semi_empirical_mpole_types.F: Found type semi_empirical_mpole_p_type without initializer https://cp2k.org/conv#c016 semi_empirical_mpole_types.F: Found type semi_empirical_mpole_type without initializer https://cp2k.org/conv#c016 semi_empirical_store_int_types.F: Found type semi_empirical_si_type without initializer https://cp2k.org/conv#c016 semi_empirical_types.F: Found type ewald_gks_type without initializer https://cp2k.org/conv#c016 semi_empirical_types.F: Found type rotmat_type without initializer https://cp2k.org/conv#c016 semi_empirical_types.F: Found type se_int_control_type without initializer https://cp2k.org/conv#c016 semi_empirical_types.F: Found type se_int_screen_type without initializer https://cp2k.org/conv#c016 semi_empirical_types.F: Found type se_taper_type without initializer https://cp2k.org/conv#c016 semi_empirical_types.F: Found type semi_empirical_p_type without initializer https://cp2k.org/conv#c016 semi_empirical_types.F: Found type semi_empirical_type without initializer https://cp2k.org/conv#c016 simpar_types.F: Found type simpar_type without initializer https://cp2k.org/conv#c016 spherical_harmonics.F: Found WRITE statement with hardcoded unit in "cgc" https://cp2k.org/conv#c012 spherical_harmonics.F: Found WRITE statement with hardcoded unit in "get_factor" https://cp2k.org/conv#c012 splines_types.F: Found type spline_data_p_type without initializer https://cp2k.org/conv#c016 splines_types.F: Found type spline_data_pp_type without initializer https://cp2k.org/conv#c016 splines_types.F: Found type spline_data_type without initializer https://cp2k.org/conv#c016 splines_types.F: Found type spline_environment_type without initializer https://cp2k.org/conv#c016 splines_types.F: Found type spline_factor_type without initializer https://cp2k.org/conv#c016 statistical_methods.F: Found WRITE statement with hardcoded unit in "tests" https://cp2k.org/conv#c012 subcell_types.F: Found type subcell_type without initializer https://cp2k.org/conv#c016 submatrix_dissection.F: Found type submatrix_dissection_type without initializer https://cp2k.org/conv#c016 submatrix_types.F: Found type buffer_type without initializer https://cp2k.org/conv#c016 submatrix_types.F: Found type intbuffer_type without initializer https://cp2k.org/conv#c016 swarm_mpi.F: Found CLOSE statement in procedure "logger_init_master" https://cp2k.org/conv#c204 swarm_mpi.F: Found OPEN statement in procedure "logger_finalize" https://cp2k.org/conv#c203 taper_types.F: Found type taper_type without initializer https://cp2k.org/conv#c016 task_list_methods.F: Found WRITE statement with hardcoded unit in "generate_qs_task_list" https://cp2k.org/conv#c012 timings.F: Found WRITE statement with hardcoded unit in "timestop_handler" https://cp2k.org/conv#c012 tip_scan_types.F: Found type scanning_type without initializer https://cp2k.org/conv#c016 tmc_analysis.F: Found WRITE statement with hardcoded unit in "print_average_displacement" https://cp2k.org/conv#c012 tmc_analysis.F: Found WRITE statement with hardcoded unit in "print_dipole_moment" https://cp2k.org/conv#c012 tmc_analysis.F: Found WRITE statement with hardcoded unit in "print_paircorrelation" https://cp2k.org/conv#c012 tmc_cancelation.F: Found WRITE statement with hardcoded unit in "add_to_canceling_list" https://cp2k.org/conv#c012 tmc_dot_tree.F: Found WRITE statement with hardcoded unit in "create_dot_color" https://cp2k.org/conv#c012 tmc_dot_tree.F: Found WRITE statement with hardcoded unit in "create_global_tree_dot_color" https://cp2k.org/conv#c012 tmc_messages.F: Found WRITE statement with hardcoded unit in "read_energy_result_message" https://cp2k.org/conv#c012 tmc_messages.F: Found WRITE statement with hardcoded unit in "tmc_message" https://cp2k.org/conv#c012 topology_constraint_util.F: Found WRITE statement with hardcoded unit in "setup_lcolv" https://cp2k.org/conv#c012 topology_constraint_util.F: Found WRITE statement with hardcoded unit in "setup_lg3x3" https://cp2k.org/conv#c012 topology_constraint_util.F: Found WRITE statement with hardcoded unit in "setup_lg4x6" https://cp2k.org/conv#c012 topology_coordinate_util.F: Found WRITE statement with hardcoded unit in "topology_coordinate_pack" https://cp2k.org/conv#c012 topology_generate_util.F: Found WRITE statement with hardcoded unit in "generate_molname_low" https://cp2k.org/conv#c012 topology_generate_util.F: Found WRITE statement with hardcoded unit in "topology_generate_molecule" https://cp2k.org/conv#c012 topology_gromos.F: Found READ with unchecked STAT in "read_topology_gromos" https://cp2k.org/conv#c001 topology_pdb.F: Found READ with unchecked STAT in "read_coordinate_pdb" https://cp2k.org/conv#c001 topology_types.F: Found type atom_info_type without initializer https://cp2k.org/conv#c016 topology_types.F: Found type connectivity_info_type without initializer https://cp2k.org/conv#c016 topology_types.F: Found type constr_list_type without initializer https://cp2k.org/conv#c016 topology_types.F: Found type constraint_info_type without initializer https://cp2k.org/conv#c016 topology_types.F: Found type topology_parameters_type without initializer https://cp2k.org/conv#c016 transport_env_types.F: Found type cp2k_csr_interop_type without initializer https://cp2k.org/conv#c016 transport_env_types.F: Found type cp2k_transport_parameters without initializer https://cp2k.org/conv#c016 transport_env_types.F: Found type transport_env_type without initializer https://cp2k.org/conv#c016 xc.F: Found CLOSE statement in procedure "xc_vxc_pw_create_debug" https://cp2k.org/conv#c204 xc.F: Found CLOSE statement in procedure "xc_vxc_pw_create_test_lsd" https://cp2k.org/conv#c204 xc.F: Found OPEN statement in procedure "xc_vxc_pw_create_debug" https://cp2k.org/conv#c203 xc.F: Found OPEN statement in procedure "xc_vxc_pw_create_test_lsd" https://cp2k.org/conv#c203 xc.F: Found WRITE statement with hardcoded unit in "xc_vxc_pw_create_debug" https://cp2k.org/conv#c012 xc.F: Found WRITE statement with hardcoded unit in "xc_vxc_pw_create_test_lsd" https://cp2k.org/conv#c012 xtb_matrices.F: Found type neighbor_atoms_type without initializer https://cp2k.org/conv#c016 xtb_types.F: Found type xtb_atom_type without initializer https://cp2k.org/conv#c016 xyz2dcd.F: Found CLOSE statement in procedure "xyz2dcd" https://cp2k.org/conv#c204 xyz2dcd.F: Found OPEN statement in procedure "xyz2dcd" https://cp2k.org/conv#c203 xyz2dcd.F: Found STOP statement in procedure "abort_program" https://cp2k.org/conv#c205 xyz2dcd.F: Found STOP statement in procedure "xyz2dcd" https://cp2k.org/conv#c205 xyz2dcd.F: Found WRITE statement with hardcoded unit in "abort_program" https://cp2k.org/conv#c012 xyz2dcd.F: Found WRITE statement with hardcoded unit in "print_help" https://cp2k.org/conv#c012 xyz2dcd.F: Found WRITE statement with hardcoded unit in "xyz2dcd" https://cp2k.org/conv#c012 There are 1 unused suppressions: ewald_pw_types.F: Found type ewald_pw_type without initializer https://cp2k.org/conv#c016 Found 0 unsuppressed issues: Plot: name="supps", title="Suppressed Convention Violations", ylabel="# suppressions" PlotPoint: name="coding", plot="supps", label="Coding Conventions", y=505, yerr=0 Summary: Found 0 issues (505 suppressed) Status: OK Removing intermediate container 0af09b24bf88 ---> 53f12887acee Step 37/38 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 1cb4ed41ef5a Removing intermediate container 1cb4ed41ef5a ---> 28e78502dca3 Step 38/38 : ENTRYPOINT [] ---> Running in d80a452dada4 Removing intermediate container d80a452dada4 ---> 2a352789716c [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 2a352789716c Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-conventions:master Pushing new image... done. #################### Running Image cp2k-conventions #################### EndDate: 2024-03-06 06:55:47+00:00