StartDate: 2022-02-25 14:43:25+00:00 CpuId: 32x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: 0090174fbbeee3b86dcf5c522d42a99e38bf4c8e CommitTime: 2022-02-25 15:40:45 +0100 CommitAuthor: Ole Schütt CommitSubject: Docker: Add README and small tweaks Populating docker build cache... done. #################### Building Image cp2k-manual #################### Dockerfile: /tools/docker/Dockerfile.test_manual Build-Path: / Build-Args: GIT_COMMIT_SHA=0090174fbbeee3b86dcf5c522d42a99e38bf4c8e Sending build context to Docker daemon 362.2MB Step 1/43 : FROM ubuntu:20.04 20.04: Pulling from library/ubuntu 08c01a0ec47e: Already exists Digest: sha256:669e010b58baf5beb2836b253c1fd5768333f0d1dbcb834f7c07a4dc93f474be Status: Downloaded newer image for ubuntu:20.04 ---> 54c9d81cbb44 Step 2/43 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 3a843b424587 Step 3/43 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 9621b4b5709d Step 4/43 : RUN ./install_requirements.sh ubuntu:20.04 ---> Using cache ---> c1cdc0430e60 Step 5/43 : RUN mkdir scripts ---> Using cache ---> 3877592c52c6 Step 6/43 : 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/ ---> Using cache ---> 924d174bd2f7 Step 7/43 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 7fb97c32b287 Step 8/43 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --dry-run ---> Using cache ---> bbadc4f47f53 Step 9/43 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 08941936a9ff Step 10/43 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 73ae15fda692 Step 11/43 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> fbfb1d7faaef Step 12/43 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 91a9df073cd3 Step 13/43 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> d9b1bbaa6218 Step 14/43 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> fc7b7ac22079 Step 15/43 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 86e93a8718fd Step 16/43 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 6a93f89b7991 Step 17/43 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> b17daab24faf Step 18/43 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> ac1bef8e032a Step 19/43 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> e02ceca4e4af Step 20/43 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 33481ac9146b ==================== Installing ELPA ==================== elpa-2021.11.002.tar.gz: OK Checksum of elpa-2021.11.002.tar.gz Ok patching file nvcc_wrap Installing from scratch into /opt/cp2k-toolchain/install/elpa-2021.11.002/cpu Step elpa took 285.00 seconds. ==================== Installing PT-Scotch ==================== scotch_6.0.0.tar.gz: OK Checksum of scotch_6.0.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/scotch-6.0.0 Step ptscotch took 11.00 seconds. ==================== Installing SuperLU_DIST ==================== superlu_dist_6.1.0.tar.gz: OK Checksum of superlu_dist_6.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/superlu_dist-6.1.0 Step superlu took 14.00 seconds. ==================== Installing PEXSI ==================== pexsi_v1.2.0.tar.gz: OK Checksum of pexsi_v1.2.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pexsi-1.2.0 Step pexsi took 83.00 seconds. Removing intermediate container 33481ac9146b ---> ae76967c9574 Step 21/43 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 6fe73b2d43d6 Step 22/43 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in 770842e3e189 ==================== Installing QUIP ==================== QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz: OK Checksum of QUIP-b4336484fb65b0e73211a8f920ae4361c7c353fd.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/quip-b4336484fb65b0e73211a8f920ae4361c7c353fd Step quip took 314.00 seconds. ==================== Installing gsl ==================== gsl-2.7.tar.gz: OK Checksum of gsl-2.7.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.7 Step gsl took 72.00 seconds. ==================== Installing PLUMED ==================== plumed-2.7.3.tgz: OK Checksum of plumed-2.7.3.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.7.3 Step plumed took 93.00 seconds. Removing intermediate container 770842e3e189 ---> 4366df5a86a7 Step 23/43 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 1544c762cd99 Step 24/43 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 006509026dc5 ==================== Installing hdf5 ==================== hdf5-1.12.0.tar.bz2: OK Checksum of hdf5-1.12.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.12.0 Step hdf5 took 136.00 seconds. ==================== Installing libvdwxc ==================== libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 29.00 seconds. ==================== Installing spglib ==================== spglib-1.16.2.tar.gz: OK Checksum of spglib-1.16.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-1.16.2 Step spglib took 8.00 seconds. ==================== Installing libvori ==================== libvori-210412.tar.gz: OK Checksum of libvori-210412.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-210412 Step libvori took 25.00 seconds. Removing intermediate container 006509026dc5 ---> 8d4a99a06a17 Step 25/43 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> a0d3ddd930ee Step 26/43 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 3efafa4985b1 ==================== Installing spfft ==================== SpFFT-1.0.5.tar.gz: OK Checksum of SpFFT-1.0.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.0.5 Step spfft took 8.00 seconds. ==================== Installing spla ==================== SpLA-1.5.2.tar.gz: OK Checksum of SpLA-1.5.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.5.2 Step spla took 10.00 seconds. ==================== Installing SIRIUS ==================== SIRIUS-7.3.1.tar.gz: OK Checksum of SIRIUS-7.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.3.1 Step sirius took 129.00 seconds. Removing intermediate container 3efafa4985b1 ---> cc82ab0565e7 Step 27/43 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 8d6c61c7d4e2 Step 28/43 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in b05741f5052f ==================== 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_coverage.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg Wrote /opt/cp2k-toolchain/install/arch/local_static.psmp Wrote /opt/cp2k-toolchain/install/arch/local_warn.psmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container b05741f5052f ---> 97560c6e54d2 Step 29/43 : WORKDIR /workspace/cp2k ---> Running in 959a18e46166 Removing intermediate container 959a18e46166 ---> d7765dd09cc0 Step 30/43 : ARG GIT_COMMIT_SHA ---> Running in 2a52ab55af14 Removing intermediate container 2a52ab55af14 ---> 08c27e3c85e3 Step 31/43 : COPY ./Makefile . ---> ea1c6a649ade Step 32/43 : COPY ./src ./src ---> f9a82db5acfb Step 33/43 : COPY ./exts ./exts ---> a54c7ba25d3a Step 34/43 : COPY ./tools/build_utils ./tools/build_utils ---> d7e6f288873d Step 35/43 : RUN /bin/bash -c " if [ -n "${GIT_COMMIT_SHA}" ] ; 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 )" ---> Running in ff15bf514868 './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Compiling cp2k... Removing intermediate container ff15bf514868 ---> 06b289da9a7d Step 36/43 : COPY ./data ./data ---> b27b1c17604f Step 37/43 : COPY ./tests ./tests ---> d47acfaa2f07 Step 38/43 : COPY ./tools/regtesting ./tools/regtesting ---> cf07b699c709 Step 39/43 : COPY ./tools/manual ./tools/manual ---> cdbc22f449ff Step 40/43 : COPY ./tools/input_editing ./tools/input_editing ---> efc9262ee413 Step 41/43 : COPY ./tools/docker/scripts/test_manual.sh . ---> 9dd30dc6be8e Step 42/43 : RUN ./test_manual.sh 2>&1 | tee report.log ---> Running in d843d115e528 ========== 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 ... 14726 files and directories currently installed.) Preparing to unpack .../00-libdbus-1-3_1.12.16-2ubuntu2.1_amd64.deb ... Unpacking libdbus-1-3:amd64 (1.12.16-2ubuntu2.1) ... Selecting previously unselected package ucf. Preparing to unpack .../01-ucf_3.0038+nmu1_all.deb ... Moving old data out of the way Unpacking ucf (3.0038+nmu1) ... Selecting previously unselected package libpng16-16:amd64. Preparing to unpack .../02-libpng16-16_1.6.37-2_amd64.deb ... Unpacking libpng16-16:amd64 (1.6.37-2) ... Selecting previously unselected package java-common. Preparing to unpack .../03-java-common_0.72_all.deb ... Unpacking java-common (0.72) ... Selecting previously unselected package libavahi-common-data:amd64. Preparing to unpack .../04-libavahi-common-data_0.7-4ubuntu7.1_amd64.deb ... Unpacking libavahi-common-data:amd64 (0.7-4ubuntu7.1) ... Selecting previously unselected package libavahi-common3:amd64. Preparing to unpack .../05-libavahi-common3_0.7-4ubuntu7.1_amd64.deb ... Unpacking libavahi-common3:amd64 (0.7-4ubuntu7.1) ... Selecting previously unselected package libavahi-client3:amd64. Preparing to unpack .../06-libavahi-client3_0.7-4ubuntu7.1_amd64.deb ... Unpacking libavahi-client3:amd64 (0.7-4ubuntu7.1) ... Selecting previously unselected package libcups2:amd64. Preparing to unpack .../07-libcups2_2.3.1-9ubuntu1.1_amd64.deb ... Unpacking libcups2:amd64 (2.3.1-9ubuntu1.1) ... Selecting previously unselected package liblcms2-2:amd64. Preparing to unpack .../08-liblcms2-2_2.9-4_amd64.deb ... Unpacking liblcms2-2:amd64 (2.9-4) ... Selecting previously unselected package libjpeg-turbo8:amd64. Preparing to unpack .../09-libjpeg-turbo8_2.0.3-0ubuntu1.20.04.1_amd64.deb ... Unpacking libjpeg-turbo8:amd64 (2.0.3-0ubuntu1.20.04.1) ... Selecting previously unselected package libjpeg8:amd64. Preparing to unpack .../10-libjpeg8_8c-2ubuntu8_amd64.deb ... Unpacking libjpeg8:amd64 (8c-2ubuntu8) ... Selecting previously unselected package libfreetype6:amd64. Preparing to unpack .../11-libfreetype6_2.10.1-2ubuntu0.1_amd64.deb ... Unpacking libfreetype6:amd64 (2.10.1-2ubuntu0.1) ... Selecting previously unselected package fonts-dejavu-core. Preparing to unpack .../12-fonts-dejavu-core_2.37-1_all.deb ... Unpacking fonts-dejavu-core (2.37-1) ... Selecting previously unselected package fontconfig-config. Preparing to unpack .../13-fontconfig-config_2.13.1-2ubuntu3_all.deb ... Unpacking fontconfig-config (2.13.1-2ubuntu3) ... Selecting previously unselected package libfontconfig1:amd64. Preparing to unpack .../14-libfontconfig1_2.13.1-2ubuntu3_amd64.deb ... Unpacking libfontconfig1:amd64 (2.13.1-2ubuntu3) ... Selecting previously unselected package libnspr4:amd64. Preparing to unpack .../15-libnspr4_2%3a4.25-1_amd64.deb ... Unpacking libnspr4:amd64 (2:4.25-1) ... Selecting previously unselected package libnss3:amd64. Preparing to unpack .../16-libnss3_2%3a3.49.1-1ubuntu1.6_amd64.deb ... Unpacking libnss3:amd64 (2:3.49.1-1ubuntu1.6) ... Selecting previously unselected package libasound2-data. Preparing to unpack .../17-libasound2-data_1.2.2-2.1ubuntu2.5_all.deb ... Unpacking libasound2-data (1.2.2-2.1ubuntu2.5) ... Selecting previously unselected package libasound2:amd64. Preparing to unpack .../18-libasound2_1.2.2-2.1ubuntu2.5_amd64.deb ... Unpacking libasound2:amd64 (1.2.2-2.1ubuntu2.5) ... Selecting previously unselected package libgraphite2-3:amd64. Preparing to unpack .../19-libgraphite2-3_1.3.13-11build1_amd64.deb ... Unpacking libgraphite2-3:amd64 (1.3.13-11build1) ... Selecting previously unselected package libharfbuzz0b:amd64. Preparing to unpack .../20-libharfbuzz0b_2.6.4-1ubuntu4_amd64.deb ... Unpacking libharfbuzz0b:amd64 (2.6.4-1ubuntu4) ... Selecting previously unselected package libpcsclite1:amd64. Preparing to unpack .../21-libpcsclite1_1.8.26-3_amd64.deb ... Unpacking libpcsclite1:amd64 (1.8.26-3) ... Selecting previously unselected package openjdk-11-jre-headless:amd64. Preparing to unpack .../22-openjdk-11-jre-headless_11.0.13+8-0ubuntu1~20.04_amd64.deb ... Unpacking openjdk-11-jre-headless:amd64 (11.0.13+8-0ubuntu1~20.04) ... Selecting previously unselected package default-jre-headless. Preparing to unpack .../23-default-jre-headless_2%3a1.11-72_amd64.deb ... Unpacking default-jre-headless (2:1.11-72) ... Selecting previously unselected package ca-certificates-java. Preparing to unpack .../24-ca-certificates-java_20190405ubuntu1_all.deb ... Unpacking ca-certificates-java (20190405ubuntu1) ... 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_2.1.1-2_all.deb ... Unpacking libdom4j-java (2.1.1-2) ... Selecting previously unselected package libicu4j-java. Preparing to unpack .../27-libicu4j-java_62.1-2_all.deb ... Unpacking libicu4j-java (62.1-2) ... Selecting previously unselected package libjetbrains-annotations-java. Preparing to unpack .../28-libjetbrains-annotations-java_19.0.0-1_all.deb ... Unpacking libjetbrains-annotations-java (19.0.0-1) ... Selecting previously unselected package libintellij-annotations-java. Preparing to unpack .../29-libintellij-annotations-java_19.0.0-1_all.deb ... Unpacking libintellij-annotations-java (19.0.0-1) ... Selecting previously unselected package libjdom1-java. Preparing to unpack .../30-libjdom1-java_1.1.3-2_all.deb ... Unpacking libjdom1-java (1.1.3-2) ... Selecting previously unselected package libxml-commons-resolver1.1-java. Preparing to unpack .../31-libxml-commons-resolver1.1-java_1.2-9_all.deb ... Unpacking libxml-commons-resolver1.1-java (1.2-9) ... Selecting previously unselected package libxml-commons-external-java. Preparing to unpack .../32-libxml-commons-external-java_1.4.01-3_all.deb ... Unpacking libxml-commons-external-java (1.4.01-3) ... Selecting previously unselected package libxerces2-java. Preparing to unpack .../33-libxerces2-java_2.12.1-1_all.deb ... Unpacking libxerces2-java (2.12.1-1) ... Selecting previously unselected package libxom-java. Preparing to unpack .../34-libxom-java_1.2.10-1_all.deb ... Unpacking libxom-java (1.2.10-1) ... 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 (1.3.13-11build1) ... Setting up liblcms2-2:amd64 (2.9-4) ... Setting up libjetbrains-annotations-java (19.0.0-1) ... Setting up libicu4j-java (62.1-2) ... Setting up java-common (0.72) ... Setting up libintellij-annotations-java (19.0.0-1) ... Setting up libasound2-data (1.2.2-2.1ubuntu2.5) ... Setting up libjaxen-java (1.1.6-4) ... Setting up libnspr4:amd64 (2:4.25-1) ... Setting up libavahi-common-data:amd64 (0.7-4ubuntu7.1) ... Setting up libdbus-1-3:amd64 (1.12.16-2ubuntu2.1) ... Setting up libpng16-16:amd64 (1.6.37-2) ... Setting up libxml-commons-resolver1.1-java (1.2-9) ... Setting up fonts-dejavu-core (2.37-1) ... Setting up libpcsclite1:amd64 (1.8.26-3) ... Setting up ucf (3.0038+nmu1) ... 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 (2.0.3-0ubuntu1.20.04.1) ... Setting up libxml-commons-external-java (1.4.01-3) ... Setting up libasound2:amd64 (1.2.2-2.1ubuntu2.5) ... Setting up libxerces2-java (2.12.1-1) ... Setting up libjpeg8:amd64 (8c-2ubuntu8) ... Setting up libdom4j-java (2.1.1-2) ... Setting up fontconfig-config (2.13.1-2ubuntu3) ... Setting up libjdom1-java (1.1.3-2) ... Setting up libavahi-common3:amd64 (0.7-4ubuntu7.1) ... Setting up libnss3:amd64 (2:3.49.1-1ubuntu1.6) ... Setting up libxom-java (1.2.10-1) ... Setting up libfreetype6:amd64 (2.10.1-2ubuntu0.1) ... Setting up libharfbuzz0b:amd64 (2.6.4-1ubuntu4) ... Setting up libfontconfig1:amd64 (2.13.1-2ubuntu3) ... Setting up libavahi-client3:amd64 (0.7-4ubuntu7.1) ... Setting up libsaxonhe-java (9.9.1.5+dfsg-1) ... Setting up libcups2:amd64 (2.3.1-9ubuntu1.1) ... Setting up ca-certificates-java (20190405ubuntu1) ... head: cannot open '/etc/ssl/certs/java/cacerts' for reading: No such file or directory Adding debian:certSIGN_ROOT_CA.pem Adding debian:SSL.com_Root_Certification_Authority_ECC.pem Adding debian:XRamp_Global_CA_Root.pem Adding debian:TUBITAK_Kamu_SM_SSL_Kok_Sertifikasi_-_Surum_1.pem Adding debian:Trustwave_Global_ECC_P384_Certification_Authority.pem Adding debian:COMODO_RSA_Certification_Authority.pem Adding debian:NAVER_Global_Root_Certification_Authority.pem Adding debian:Chambers_of_Commerce_Root_-_2008.pem Adding debian:DigiCert_Assured_ID_Root_CA.pem Adding debian:USERTrust_RSA_Certification_Authority.pem Adding debian:Go_Daddy_Class_2_CA.pem Adding debian:certSIGN_Root_CA_G2.pem Adding debian:SecureTrust_CA.pem Adding debian:AC_RAIZ_FNMT-RCM.pem Adding debian:Hellenic_Academic_and_Research_Institutions_RootCA_2011.pem Adding debian:emSign_ECC_Root_CA_-_G3.pem Adding debian:Network_Solutions_Certificate_Authority.pem Adding debian:NetLock_Arany_=Class_Gold=_Főtanúsítvány.pem Adding debian:SecureSign_RootCA11.pem Adding debian:SSL.com_Root_Certification_Authority_RSA.pem Adding debian:Certum_Trusted_Network_CA_2.pem Adding debian:Go_Daddy_Root_Certificate_Authority_-_G2.pem Adding debian:GeoTrust_Primary_Certification_Authority_-_G2.pem Adding debian:Sonera_Class_2_Root_CA.pem Adding debian:Certigna_Root_CA.pem Adding debian:Microsoft_ECC_Root_Certificate_Authority_2017.pem Adding debian:QuoVadis_Root_CA_3_G3.pem Adding debian:ISRG_Root_X1.pem Adding debian:QuoVadis_Root_CA_3.pem Adding debian:Amazon_Root_CA_4.pem Adding debian:Hellenic_Academic_and_Research_Institutions_ECC_RootCA_2015.pem Adding debian:E-Tugra_Certification_Authority.pem Adding debian:Buypass_Class_2_Root_CA.pem Adding debian:CA_Disig_Root_R2.pem Adding debian:Entrust.net_Premium_2048_Secure_Server_CA.pem Adding debian:SwissSign_Gold_CA_-_G2.pem Adding debian:DigiCert_Assured_ID_Root_G2.pem Adding debian:Starfield_Class_2_CA.pem Adding debian:Amazon_Root_CA_2.pem Adding debian:COMODO_Certification_Authority.pem Adding debian:GTS_Root_R1.pem Adding debian:DigiCert_Global_Root_CA.pem Adding debian:Starfield_Services_Root_Certificate_Authority_-_G2.pem Adding debian:USERTrust_ECC_Certification_Authority.pem Adding debian:Hongkong_Post_Root_CA_1.pem Adding debian:TrustCor_RootCert_CA-1.pem Adding debian:D-TRUST_Root_Class_3_CA_2_EV_2009.pem Adding debian:SZAFIR_ROOT_CA2.pem Adding debian:T-TeleSec_GlobalRoot_Class_3.pem Adding debian:Staat_der_Nederlanden_EV_Root_CA.pem Adding debian:SwissSign_Silver_CA_-_G2.pem Adding debian:emSign_Root_CA_-_G1.pem Adding debian:GlobalSign_Root_CA_-_R6.pem Adding debian:GlobalSign_ECC_Root_CA_-_R5.pem Adding debian:Autoridad_de_Certificacion_Firmaprofesional_CIF_A62634068.pem Adding debian:QuoVadis_Root_CA.pem Adding debian:Secure_Global_CA.pem Adding debian:GTS_Root_R2.pem Adding debian:OISTE_WISeKey_Global_Root_GC_CA.pem Adding debian:Global_Chambersign_Root_-_2008.pem Adding debian:Baltimore_CyberTrust_Root.pem Adding debian:Izenpe.com.pem Adding debian:Security_Communication_Root_CA.pem Adding debian:Trustwave_Global_Certification_Authority.pem Adding debian:GDCA_TrustAUTH_R5_ROOT.pem Adding debian:Buypass_Class_3_Root_CA.pem Adding debian:ePKI_Root_Certification_Authority.pem Adding debian:Cybertrust_Global_Root.pem Adding debian:GTS_Root_R3.pem Adding debian:Certum_Trusted_Network_CA.pem Adding debian:GTS_Root_R4.pem Adding debian:Starfield_Root_Certificate_Authority_-_G2.pem Adding debian:EC-ACC.pem Adding debian:QuoVadis_Root_CA_2_G3.pem Adding debian:T-TeleSec_GlobalRoot_Class_2.pem Adding debian:OISTE_WISeKey_Global_Root_GB_CA.pem Adding debian:Comodo_AAA_Services_root.pem Adding debian:GlobalSign_Root_CA.pem Adding debian:Amazon_Root_CA_3.pem Adding debian:AffirmTrust_Premium.pem Adding debian:VeriSign_Universal_Root_Certification_Authority.pem Adding debian:TWCA_Global_Root_CA.pem Adding debian:SSL.com_EV_Root_Certification_Authority_ECC.pem Adding debian:GlobalSign_Root_CA_-_R3.pem Adding debian:TeliaSonera_Root_CA_v1.pem Adding debian:Microsoft_RSA_Root_Certificate_Authority_2017.pem Adding debian:AffirmTrust_Networking.pem Adding debian:CFCA_EV_ROOT.pem Adding debian:DigiCert_Global_Root_G3.pem Adding debian:QuoVadis_Root_CA_2.pem Adding debian:TrustCor_ECA-1.pem Adding debian:DigiCert_Trusted_Root_G4.pem Adding debian:GlobalSign_Root_CA_-_R2.pem Adding debian:UCA_Extended_Validation_Root.pem Adding debian:IdenTrust_Public_Sector_Root_CA_1.pem Adding debian:Entrust_Root_Certification_Authority_-_G2.pem Adding debian:SSL.com_EV_Root_Certification_Authority_RSA_R2.pem Adding debian:Entrust_Root_Certification_Authority_-_G4.pem Adding debian:Atos_TrustedRoot_2011.pem Adding debian:QuoVadis_Root_CA_1_G3.pem Adding debian:ACCVRAIZ1.pem Adding debian:emSign_Root_CA_-_C1.pem Adding debian:Entrust_Root_Certification_Authority.pem Adding debian:D-TRUST_Root_Class_3_CA_2_2009.pem Adding debian:Trustis_FPS_Root_CA.pem Adding debian:Microsec_e-Szigno_Root_CA_2009.pem Adding debian:Certigna.pem Adding debian:AffirmTrust_Commercial.pem Adding debian:DigiCert_Global_Root_G2.pem Adding debian:Actalis_Authentication_Root_CA.pem Adding debian:e-Szigno_Root_CA_2017.pem Adding debian:Hellenic_Academic_and_Research_Institutions_RootCA_2015.pem Adding debian:DigiCert_High_Assurance_EV_Root_CA.pem Adding debian:GlobalSign_ECC_Root_CA_-_R4.pem Adding debian:AffirmTrust_Premium_ECC.pem Adding debian:COMODO_ECC_Certification_Authority.pem Adding debian:UCA_Global_G2_Root.pem Adding debian:DigiCert_Assured_ID_Root_G3.pem Adding debian:emSign_ECC_Root_CA_-_C3.pem Adding debian:Amazon_Root_CA_1.pem Adding debian:Security_Communication_RootCA2.pem Adding debian:TWCA_Root_Certification_Authority.pem Adding debian:Staat_der_Nederlanden_Root_CA_-_G3.pem Adding debian:Trustwave_Global_ECC_P256_Certification_Authority.pem Adding debian:IdenTrust_Commercial_Root_CA_1.pem Adding debian:TrustCor_RootCert_CA-2.pem Adding debian:Hongkong_Post_Root_CA_3.pem Adding debian:Entrust_Root_Certification_Authority_-_EC1.pem done. Setting up default-jre-headless (2:1.11-72) ... Processing triggers for libc-bin (2.31-0ubuntu9.2) ... Processing triggers for ca-certificates (20210119~20.04.2) ... 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 (11.0.13+8-0ubuntu1~20.04) ... 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 10.0 (Development Version) Source code revision git:0090174 cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosma quip smm_dnn smm xsmm plumed2 spglib sirius libvori libbqb compiler: GCC version 11.2.0 compiler options: -cpp -I /opt/cp2k-toolchain/install/mpich-3.3.2/include -I /opt/cp2k -toolchain/install/openblas-0.3.19/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-5.2.2/in clude -I /opt/cp2k-toolchain/install/libxsmm-1.17/include -I /opt/cp 2k-toolchain/install/COSMA-2.5.1/include -I /opt/cp2k-toolchain/inst all/elpa-2021.11.002/cpu/include/elpa_openmp-2021.11.002/modules -I /opt/cp2k-toolchain/install/elpa-2021.11.002/cpu/include/elpa_openmp -2021.11.002/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-b4336484fb65b0e73211a8f920ae4361c7c353fd/include -I /opt/ cp2k-toolchain/install/gsl-2.7/include -I /opt/cp2k-toolchain/instal l/hdf5-1.12.0/include -I /opt/cp2k-toolchain/install/libvdwxc-0.4.0/ include -I /opt/cp2k-toolchain/install/spglib-1.16.2/include -I /opt /cp2k-toolchain/install/SpFFT-1.0.5/include -I /opt/cp2k-toolchain/i nstall/SpLA-1.5.2/include -I /opt/cp2k-toolchain/install/sirius-7.3. 1/include -I /workspace/cp2k/src/start/ -I /workspace/cp2k/obj/local /psmp/exts/dbcsr -I /opt/cp2k-toolchain/install/mpich-3.3.2/include -I /opt/cp2k-toolchain/install/mpich-3.3.2/include -imultiarch x86_6 4-linux-gnu -D_REENTRANT -D __LIBXSMM -D __parallel -D __FFTW3 -D __ LIBINT -D __LIBXC -D __HAS_smm_dnn -D __SCALAPACK -D __COSMA -D __EL PA -D __LIBPEXSI -D __QUIP -D __GSL -D __PLUMED2 -D __HDF5 -D __LIBV DWXC -D __SPGLIB -D __LIBVORI -D __SPFFT -D __SPLA -D __SIRIUS -D __ COMPILE_ARCH="local" -D __COMPILE_DATE="Fri Feb 25 15:17:21 UTC 2022 " -D __COMPILE_HOST="ff15bf514868" -D __COMPILE_REVISION="git:009017 4" -D __DATA_DIR="/workspace/cp2k/data" -D __SHORT_FILE__="start/cp2 k.F" -march=skylake-avx512 -mmmx -mpopcnt -msse -msse2 -msse3 -mssse 3 -msse4.1 -msse4.2 -mavx -mavx2 -mno-sse4a -mno-fma4 -mno-xop -mfma -mavx512f -mbmi -mbmi2 -maes -mpclmul -mavx512vl -mavx512bw -mavx51 2dq -mavx512cd -mno-avx512er -mno-avx512pf -mno-avx512vbmi -mno-avx5 12ifma -mno-avx5124vnniw -mno-avx5124fmaps -mno-avx512vpopcntdq -mno -avx512vbmi2 -mno-gfni -mno-vpclmulqdq -mno-avx512vnni -mno-avx512bi talg -mno-avx512bf16 -mno-avx512vp2intersect -mno-3dnow -madx -mabm -mno-cldemote -mclflushopt -mclwb -mno-clzero -mcx16 -mno-enqcmd -mf 16c -mfsgsbase -mfxsr -mhle -msahf -mno-lwp -mlzcnt -mmovbe -mno-mov dir64b -mno-movdiri -mno-mwaitx -mno-pconfig -mno-pku -mno-prefetchw t1 -mprfchw -mno-ptwrite -mno-rdpid -mrdrnd -mrdseed -mrtm -mno-seri alize -mno-sgx -mno-sha -mno-shstk -mno-tbm -mno-tsxldtrk -mno-vaes -mno-waitpkg -mno-wbnoinvd -mxsave -mxsavec -mxsaveopt -mxsaves -mno -amx-tile -mno-amx-int8 -mno-amx-bf16 -mno-uintr -mno-hreset -mno-kl -mno-widekl -mno-avxvnni --param=l1-cache-size=32 --param=l1-cache- line-size=64 --param=l2-cache-size=39424 -mtune=skylake-avx512 -g -g -O2 -O3 -Werror=aliasing -Werror=ampersand -Werror=c-binding-type - Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-truncati on -Werror=tabs -Werror=target-lifetime -Werror=underflow -Werror=un used-but-set-variable -Werror=unused-variable -Werror=unused-dummy-a rgument -Werror=conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -std=f2008 -fPIC -fallow-argumen t-mismatch -fno-omit-frame-pointer -fopenmp -funroll-loops -fbacktra ce -ffree-form -fimplicit-none -fpre-include=/usr/include/finclude/m ath-vector-fortran.h Summary: Manual generation works fine. Status: OK Removing intermediate container d843d115e528 ---> df70d76ab5c4 Step 43/43 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 9903b49b88ee Removing intermediate container 9903b49b88ee ---> 885f3a9f8923 Successfully built 885f3a9f8923 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-manual-arch-b51:master Pushing new image... done. #################### Running Image cp2k-manual #################### EndDate: 2022-02-25 15:21:30+00:00