StartDate: 2023-08-28 19:34:48+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: c08aeba1059963d86d9bf16a1dbde02da2d999ed CommitTime: 2023-08-28 17:32:41 +0200 CommitAuthor: Matthias Krack CommitSubject: Add missing libraries #################### Building Image cp2k-manual #################### Dockerfile: /tools/docker/Dockerfile.test_manual Build-Path: / Build-Args: GIT_COMMIT_SHA=c08aeba1059963d86d9bf16a1dbde02da2d999ed 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 384MB Step 1/45 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu b237fe92c417: Pulling fs layer b237fe92c417: Verifying Checksum b237fe92c417: Download complete b237fe92c417: Pull complete Digest: sha256:ec050c32e4a6085b423d36ecd025c0d3ff00c38ab93a3d71a460ff1c44fa6d77 Status: Downloaded newer image for ubuntu:22.04 ---> 01f29b872827 Step 2/45 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> ed64d4bb2bb3 Step 3/45 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 6d64b6caa119 Step 4/45 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 528403065b56 Step 5/45 : RUN mkdir scripts ---> Using cache ---> 2a7005b78c0e Step 6/45 : 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 ---> 79098f2a61a6 Step 7/45 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 016fb3bf205d Step 8/45 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> ea5f28b1e1f8 Step 9/45 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 767ac113086c Step 10/45 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 1d159a3113a2 Step 11/45 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 837e9801a1b9 Step 12/45 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> e44fec745045 Step 13/45 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 720c06412111 Step 14/45 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5373ea6abc17 Step 15/45 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 68d9e0e398d7 Step 16/45 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 64760ac7a9c1 Step 17/45 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> ddc0d0908887 Step 18/45 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> cdbd05e994b4 Step 19/45 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> d2e08907b5bb Step 20/45 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 336098c3bd03 Step 21/45 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 1791da06b70f Step 22/45 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> a44961f0b64e Step 23/45 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 681ecfd46f6d Step 24/45 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 076f3cb6b0aa Step 25/45 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 8db0716827e4 Step 26/45 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 67be6bd9dd89 Step 27/45 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 429fb98f5e86 Step 28/45 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 2238d14a585d Step 29/45 : WORKDIR /opt/cp2k ---> Using cache ---> becb37b73d35 Step 30/45 : ARG GIT_COMMIT_SHA ---> Running in 8765ee0320b2 Removing intermediate container 8765ee0320b2 ---> 8de5394925d2 Step 31/45 : COPY ./Makefile . ---> 4446d9d364ca Step 32/45 : COPY ./src ./src ---> a6fd3086d752 Step 33/45 : COPY ./exts ./exts ---> 8e077be28613 Step 34/45 : COPY ./tools/build_utils ./tools/build_utils ---> bd8373a4a3ad Step 35/45 : RUN /bin/bash -c " if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local VERSION=psmp &> /dev/null || true ) && rm -rf lib obj && ( [ ! -f ./exe/local/cp2k.psmp ] || ldd ./exe/local/cp2k.psmp | grep -q libmpi )" ---> Running in eeb71b96055d './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Compiling cp2k... Removing intermediate container eeb71b96055d ---> 5efca6530f5b Step 36/45 : COPY ./data ./data ---> 677663ced24e Step 37/45 : COPY ./tests ./tests ---> efee53e21b66 Step 38/45 : COPY ./tools/regtesting ./tools/regtesting ---> 69579f9837b3 Step 39/45 : COPY ./docs ./docs ---> 5b0778e5f4dc Step 40/45 : COPY ./tools/input_editing ./tools/input_editing ---> 470d4d529228 Step 41/45 : COPY ./tools/docker/scripts/test_manual.sh . ---> 1357a027958f Step 42/45 : ARG ADD_EDIT_LINKS=yes ---> Running in 0c0673e3f0af Removing intermediate container 0c0673e3f0af ---> 11ddbc32008f Step 43/45 : RUN ./test_manual.sh "${ADD_EDIT_LINKS}" 2>&1 | tee report.log ---> Running in 587dfc974130 ========== 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 ... 13444 files and directories currently installed.) Preparing to unpack .../00-libdbus-1-3_1.12.20-2ubuntu4.1_amd64.deb ... Unpacking libdbus-1-3:amd64 (1.12.20-2ubuntu4.1) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../01-python3-pkg-resources_59.6.0-1.2ubuntu0.22.04.1_all.deb ... Unpacking python3-pkg-resources (59.6.0-1.2ubuntu0.22.04.1) ... Selecting previously unselected package ucf. 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Setting up libnspr4:amd64 (2:4.32-3build1) ... Setting up libavahi-common-data:amd64 (0.8-5ubuntu5.1) ... Setting up libdbus-1-3:amd64 (1.12.20-2ubuntu4.1) ... Setting up libpng16-16:amd64 (1.6.37-3build5) ... Setting up libxml-commons-resolver1.1-java (1.2-11) ... Setting up fonts-dejavu-core (2.37-2build1) ... Setting up libpcsclite1:amd64 (1.9.5-3ubuntu1) ... Setting up ucf (3.0043) ... debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline Setting up libjpeg-turbo8:amd64 (2.1.2-0ubuntu1) ... Setting up libxml-commons-external-java (1.4.01-5) ... Setting up libasound2:amd64 (1.2.6.1-1ubuntu1) ... Setting up libxerces2-java (2.12.1-1) ... Setting up python3-lib2to3 (3.10.8-1~22.04) ... Setting up libjpeg8:amd64 (8c-2ubuntu10) ... Setting up python3-distutils (3.10.8-1~22.04) ... Setting up libdom4j-java (2.1.3-1) ... Setting up python3-setuptools (59.6.0-1.2ubuntu0.22.04.1) ... Setting up fontconfig-config (2.13.1-4.2ubuntu5) ... Setting up libjdom1-java (1.1.3-2.1) ... Setting up libavahi-common3:amd64 (0.8-5ubuntu5.1) ... Setting up libnss3:amd64 (2:3.68.2-0ubuntu1.2) ... Setting up libxom-java (1.3.7+ds-3) ... Setting up python3-wheel (0.37.1-2ubuntu0.22.04.1) ... Setting up libfreetype6:amd64 (2.11.1+dfsg-1ubuntu0.2) ... Setting up python3-pip (22.0.2+dfsg-1ubuntu0.3) ... Setting up libharfbuzz0b:amd64 (2.7.4-1ubuntu3.1) ... Setting up libfontconfig1:amd64 (2.13.1-4.2ubuntu5) ... Setting up libavahi-client3:amd64 (0.8-5ubuntu5.1) ... Setting up libsaxonhe-java (9.9.1.5+dfsg-1) ... Setting up libcups2:amd64 (2.4.1op1-1ubuntu4.4) ... Setting up ca-certificates-java (20190909ubuntu1.2) ... head: cannot open '/etc/ssl/certs/java/cacerts' for reading: No such file or directory Adding debian:Buypass_Class_2_Root_CA.pem Adding debian:SwissSign_Gold_CA_-_G2.pem Adding debian:ANF_Secure_Server_Root_CA.pem Adding debian:QuoVadis_Root_CA_2_G3.pem Adding debian:TWCA_Root_Certification_Authority.pem Adding debian:Certainly_Root_E1.pem Adding debian:AC_RAIZ_FNMT-RCM.pem Adding debian:GlobalSign_ECC_Root_CA_-_R5.pem Adding debian:Baltimore_CyberTrust_Root.pem Adding debian:GLOBALTRUST_2020.pem Adding debian:TWCA_Global_Root_CA.pem Adding debian:SSL.com_EV_Root_Certification_Authority_ECC.pem Adding debian:Certum_Trusted_Network_CA.pem Adding debian:HiPKI_Root_CA_-_G1.pem Adding debian:IdenTrust_Commercial_Root_CA_1.pem Adding debian:GTS_Root_R2.pem Adding debian:SZAFIR_ROOT_CA2.pem Adding debian:Starfield_Services_Root_Certificate_Authority_-_G2.pem Adding debian:Buypass_Class_3_Root_CA.pem Adding debian:ISRG_Root_X1.pem Adding debian:T-TeleSec_GlobalRoot_Class_2.pem Adding debian:Trustwave_Global_Certification_Authority.pem Adding debian:UCA_Extended_Validation_Root.pem Adding debian:GlobalSign_ECC_Root_CA_-_R4.pem Adding debian:Security_Communication_RootCA2.pem Adding debian:Security_Communication_RootCA3.pem Adding debian:Telia_Root_CA_v2.pem Adding debian:Entrust_Root_Certification_Authority_-_EC1.pem Adding debian:DigiCert_Global_Root_G2.pem Adding debian:COMODO_RSA_Certification_Authority.pem Adding debian:e-Szigno_Root_CA_2017.pem Adding debian:Certigna_Root_CA.pem Adding debian:emSign_Root_CA_-_C1.pem Adding debian:Amazon_Root_CA_4.pem Adding debian:Security_Communication_Root_CA.pem Adding debian:Entrust_Root_Certification_Authority.pem Adding debian:DigiCert_Global_Root_G3.pem Adding debian:Microsec_e-Szigno_Root_CA_2009.pem Adding debian:certSIGN_Root_CA_G2.pem Adding debian:GDCA_TrustAUTH_R5_ROOT.pem Adding debian:NAVER_Global_Root_Certification_Authority.pem Adding debian:Autoridad_de_Certificacion_Firmaprofesional_CIF_A62634068_2.pem Adding debian:AffirmTrust_Commercial.pem Adding debian:IdenTrust_Public_Sector_Root_CA_1.pem Adding debian:Hellenic_Academic_and_Research_Institutions_RootCA_2015.pem Adding debian:AC_RAIZ_FNMT-RCM_SERVIDORES_SEGUROS.pem Adding debian:Certum_Trusted_Root_CA.pem Adding debian:DigiCert_TLS_ECC_P384_Root_G5.pem Adding debian:HARICA_TLS_RSA_Root_CA_2021.pem Adding debian:OISTE_WISeKey_Global_Root_GC_CA.pem Adding debian:GTS_Root_R4.pem Adding debian:Autoridad_de_Certificacion_Firmaprofesional_CIF_A62634068.pem Adding debian:emSign_Root_CA_-_G1.pem Adding debian:XRamp_Global_CA_Root.pem Adding debian:Certigna.pem Adding debian:TUBITAK_Kamu_SM_SSL_Kok_Sertifikasi_-_Surum_1.pem Adding debian:E-Tugra_Certification_Authority.pem Adding debian:Entrust.net_Premium_2048_Secure_Server_CA.pem Adding debian:certSIGN_ROOT_CA.pem Adding debian:QuoVadis_Root_CA_2.pem Adding debian:Hellenic_Academic_and_Research_Institutions_ECC_RootCA_2015.pem Adding debian:CFCA_EV_ROOT.pem Adding debian:GTS_Root_R1.pem Adding debian:emSign_ECC_Root_CA_-_G3.pem Adding debian:ISRG_Root_X2.pem Adding debian:ACCVRAIZ1.pem Adding debian:D-TRUST_Root_Class_3_CA_2_2009.pem Adding debian:Actalis_Authentication_Root_CA.pem Adding debian:GlobalSign_Root_CA_-_R3.pem Adding debian:Go_Daddy_Class_2_CA.pem Adding debian:Entrust_Root_Certification_Authority_-_G2.pem Adding debian:emSign_ECC_Root_CA_-_C3.pem Adding debian:Certum_EC-384_CA.pem Adding debian:Trustwave_Global_ECC_P384_Certification_Authority.pem Adding debian:vTrus_Root_CA.pem Adding debian:Izenpe.com.pem Adding debian:QuoVadis_Root_CA_3_G3.pem Adding debian:Hongkong_Post_Root_CA_1.pem Adding debian:SSL.com_EV_Root_Certification_Authority_RSA_R2.pem Adding debian:Security_Communication_ECC_RootCA1.pem Adding debian:Trustwave_Global_ECC_P256_Certification_Authority.pem Adding debian:Amazon_Root_CA_3.pem Adding debian:AffirmTrust_Networking.pem Adding debian:T-TeleSec_GlobalRoot_Class_3.pem Adding debian:QuoVadis_Root_CA_3.pem Adding debian:USERTrust_RSA_Certification_Authority.pem Adding debian:DigiCert_High_Assurance_EV_Root_CA.pem Adding debian:Atos_TrustedRoot_2011.pem Adding debian:AffirmTrust_Premium.pem Adding debian:Microsoft_ECC_Root_Certificate_Authority_2017.pem Adding debian:DigiCert_Assured_ID_Root_CA.pem Adding debian:GlobalSign_Root_CA.pem Adding debian:TunTrust_Root_CA.pem Adding debian:Microsoft_RSA_Root_Certificate_Authority_2017.pem Adding debian:Amazon_Root_CA_2.pem Adding debian:SSL.com_Root_Certification_Authority_RSA.pem Adding debian:DigiCert_Global_Root_CA.pem Adding debian:Secure_Global_CA.pem Adding debian:ePKI_Root_Certification_Authority.pem Adding debian:CA_Disig_Root_R2.pem Adding debian:GlobalSign_Root_E46.pem Adding debian:Starfield_Root_Certificate_Authority_-_G2.pem Adding debian:GTS_Root_R3.pem Adding debian:Certainly_Root_R1.pem Adding debian:E-Tugra_Global_Root_CA_RSA_v3.pem Adding debian:AffirmTrust_Premium_ECC.pem Adding debian:SSL.com_Root_Certification_Authority_ECC.pem Adding debian:Certum_Trusted_Network_CA_2.pem Adding debian:DigiCert_Assured_ID_Root_G2.pem Adding debian:GlobalSign_Root_CA_-_R6.pem Adding debian:TeliaSonera_Root_CA_v1.pem Adding debian:Amazon_Root_CA_1.pem Adding debian:DigiCert_Assured_ID_Root_G3.pem Adding debian:DigiCert_Trusted_Root_G4.pem Adding debian:NetLock_Arany_=Class_Gold=_Főtanúsítvány.pem Adding debian:SwissSign_Silver_CA_-_G2.pem Adding debian:COMODO_Certification_Authority.pem Adding debian:Hongkong_Post_Root_CA_3.pem Adding debian:DigiCert_TLS_RSA4096_Root_G5.pem Adding debian:Go_Daddy_Root_Certificate_Authority_-_G2.pem Adding debian:SecureSign_RootCA11.pem Adding debian:E-Tugra_Global_Root_CA_ECC_v3.pem Adding debian:D-TRUST_BR_Root_CA_1_2020.pem Adding debian:UCA_Global_G2_Root.pem Adding debian:OISTE_WISeKey_Global_Root_GB_CA.pem Adding debian:QuoVadis_Root_CA_1_G3.pem Adding debian:Starfield_Class_2_CA.pem Adding debian:USERTrust_ECC_Certification_Authority.pem Adding debian:GlobalSign_Root_R46.pem Adding debian:vTrus_ECC_Root_CA.pem Adding debian:D-TRUST_Root_Class_3_CA_2_EV_2009.pem Adding debian:Comodo_AAA_Services_root.pem Adding debian:SecureTrust_CA.pem Adding debian:HARICA_TLS_ECC_Root_CA_2021.pem Adding debian:Entrust_Root_Certification_Authority_-_G4.pem Adding debian:D-TRUST_EV_Root_CA_1_2020.pem Adding debian:COMODO_ECC_Certification_Authority.pem done. Setting up default-jre-headless (2:1.11-72build2) ... Processing triggers for libc-bin (2.35-0ubuntu3.1) ... Processing triggers for ca-certificates (20230311ubuntu0.22.04.1) ... Updating certificates in /etc/ssl/certs... 0 added, 0 removed; done. Running hooks in /etc/ca-certificates/update.d... done. done. Setting up openjdk-11-jre-headless:amd64 (11.0.20+8-1ubuntu1~22.04) ... update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/java to provide /usr/bin/java (java) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/jjs to provide /usr/bin/jjs (jjs) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/keytool to provide /usr/bin/keytool (keytool) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/rmid to provide /usr/bin/rmid (rmid) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/rmiregistry to provide /usr/bin/rmiregistry (rmiregistry) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/pack200 to provide /usr/bin/pack200 (pack200) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/unpack200 to provide /usr/bin/unpack200 (unpack200) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/lib/jexec to provide /usr/bin/jexec (jexec) in auto mode WARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv ========== Generating Manual ========== CP2K version 2023.2 (Development Version) Source code revision git:c08aeba cp2kflags: omp libint fftw3 libxc pexsi elpa parallel scalapack cosma quip xsmm plumed2 spglib sirius libvori libbqb libtorch libvdwxc hdf5 compiler: GCC version 11.4.0 compiler options: -cpp -I /opt/cp2k-toolchain/install/mpich-4.0.3/include -I /opt/cp2k -toolchain/install/openblas-0.3.23/include -I /opt/cp2k-toolchain/in stall/fftw-3.3.10/include -I /opt/cp2k-toolchain/install/libint-v2.6 .0-cp2k-lmax-5/include -I /opt/cp2k-toolchain/install/libxc-6.2.2/in clude -I /opt/cp2k-toolchain/install/libxsmm-1.17/include -I /opt/cp 2k-toolchain/install/COSMA-2.6.6/include -I /opt/cp2k-toolchain/inst all/elpa-2023.05.001/cpu/include/elpa_openmp-2023.05.001/modules -I /opt/cp2k-toolchain/install/elpa-2023.05.001/cpu/include/elpa_openmp -2023.05.001/elpa -I /opt/cp2k-toolchain/install/scotch-6.0.0/includ e -I /opt/cp2k-toolchain/install/superlu_dist-6.1.0/include -I /opt/ cp2k-toolchain/install/pexsi-1.2.0/include -I /opt/cp2k-toolchain/in stall/quip-0.9.10/include -I /opt/cp2k-toolchain/install/gsl-2.7/inc lude -I /opt/cp2k-toolchain/install/hdf5-1.12.0/include -I /opt/cp2k -toolchain/install/libvdwxc-0.4.0/include -I /opt/cp2k-toolchain/ins tall/spglib-1.16.2/include -I /opt/cp2k-toolchain/install/SpFFT-1.0. 6/include -I /opt/cp2k-toolchain/install/SpLA-1.5.5/include/spla -I /opt/cp2k-toolchain/install/sirius-7.4.3/include -I /opt/cp2k/src/st art/ -I /opt/cp2k/obj/local/psmp/exts/dbcsr -I /opt/cp2k-toolchain/i nstall/mpich-4.0.3/include -I /opt/cp2k-toolchain/install/mpich-4.0. 3/include -imultiarch x86_64-linux-gnu -D_REENTRANT -D __LIBXSMM -D __parallel -D __FFTW3 -D __LIBINT -D __LIBXC -D __SCALAPACK -D __COS MA -D __ELPA -D __LIBPEXSI -D __QUIP -D __GSL -D __PLUMED2 -D __HDF5 -D __LIBVDWXC -D __SPGLIB -D __LIBVORI -D __LIBTORCH -D __SPFFT -D __SPLA -D __SIRIUS -D __COMPILE_ARCH="local" -D __COMPILE_DATE="Mon Aug 28 19:50:02 UTC 2023" -D __COMPILE_HOST="587dfc974130" -D __COMP ILE_REVISION="git:c08aeba" -D __DATA_DIR="/opt/cp2k/data" -D __SHORT _FILE__="start/cp2k.F" -march=znver3 -mmmx -mpopcnt -msse -msse2 -ms se3 -mssse3 -msse4.1 -msse4.2 -mavx -mavx2 -msse4a -mno-fma4 -mno-xo p -mfma -mno-avx512f -mbmi -mbmi2 -maes -mpclmul -mno-avx512vl -mno- avx512bw -mno-avx512dq -mno-avx512cd -mno-avx512er -mno-avx512pf -mn o-avx512vbmi -mno-avx512ifma -mno-avx5124vnniw -mno-avx5124fmaps -mn o-avx512vpopcntdq -mno-avx512vbmi2 -mno-gfni -mvpclmulqdq -mno-avx51 2vnni -mno-avx512bitalg -mno-avx512bf16 -mno-avx512vp2intersect -mno -3dnow -madx -mabm -mno-cldemote -mclflushopt -mclwb -mclzero -mcx16 -mno-enqcmd -mf16c -mfsgsbase -mfxsr -mno-hle -msahf -mno-lwp -mlzc nt -mmovbe -mno-movdir64b -mno-movdiri -mno-mwaitx -mno-pconfig -mno -pku -mno-prefetchwt1 -mprfchw -mno-ptwrite -mrdpid -mrdrnd -mrdseed -mno-rtm -mno-serialize -mno-sgx -msha -mno-shstk -mno-tbm -mno-tsx ldtrk -mvaes -mno-waitpkg -mno-wbnoinvd -mxsave -mxsavec -mxsaveopt -mno-xsaves -mno-amx-tile -mno-amx-int8 -mno-amx-bf16 -mno-uintr -mn o-hreset -mno-kl -mno-widekl -mno-avxvnni --param=l1-cache-size=32 - -param=l1-cache-line-size=64 --param=l2-cache-size=512 -mtune=znver3 -g -g -O2 -O3 -Werror=aliasing -Werror=ampersand -Werror=c-binding- type -Werror=intrinsic-shadow -Werror=intrinsics-std -Werror=line-tr uncation -Werror=tabs -Werror=target-lifetime -Werror=underflow -Wer ror=unused-but-set-variable -Werror=unused-variable -Werror=unused-d ummy-argument -Werror=unused-parameter -Werror=unused-label -Werror= conversion -Werror=zerotrip -Wno-maybe-uninitialized -Wuninitialized -Wuse-without-only -std=f2008 -fPIC -fno-omit-frame-pointer -fopenm p -funroll-loops -fbacktrace -ffree-form -fimplicit-none -fallow-arg ument-mismatch -fpre-include=/usr/include/finclude/math-vector-fortr an.h Wrote /opt/cp2k/docs/bibliography.md Wrote markdown files for 7926 input sections. Running Sphinx v7.2.4 myst v2.0.0: MdParserConfig(commonmark_only=False, gfm_only=False, enable_extensions=set(), disable_syntax=[], all_links_external=False, url_schemes=('http', 'https', 'mailto', 'ftp'), ref_domains=None, fence_as_directive=set(), number_code_blocks=[], title_to_header=False, heading_anchors=0, heading_slug_func=None, html_meta={}, footnote_transition=True, words_per_minute=200, substitutions={}, linkify_fuzzy_links=True, dmath_allow_labels=True, dmath_allow_space=True, dmath_allow_digits=True, dmath_double_inline=False, update_mathjax=True, mathjax_classes='tex2jax_process|mathjax_process|math|output_area', enable_checkboxes=False, suppress_warnings=[], highlight_code_blocks=True) building [mo]: targets for 0 po files that are out of date writing output... building [html]: targets for 7930 source files that are out of date updating environment: [new config] 7930 added, 0 changed, 0 removed reading sources... [ 1%] CP2K_INPUT .. 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CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HSE06 reading sources... [ 61%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HSE12 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_B86B95 reading sources... [ 61%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_B88B95 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_OW_LYP reading sources... [ 62%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_PK09 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_M11_L reading sources... [ 63%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_MN12_L .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_JK reading sources... [ 64%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_0 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_SA_TPSS reading sources... [ 65%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_SCAN .. CP2K_INPUT/FORCE_EVAL/MIXED/PRINT/DIPOLE/EACH reading sources... [ 66%] CP2K_INPUT/FORCE_EVAL/MIXED/PRINT/PROGRAM_RUN_INFO .. CP2K_INPUT/FORCE_EVAL/MM/POISSON/MULTIPOLE/PROGRAM_RUN_INFO reading sources... [ 67%] CP2K_INPUT/FORCE_EVAL/MM/POISSON/MULTIPOLE/PROGRAM_RUN_INFO/EACH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/DDAPC_RESTRAINT_A/PROGRAM_RUN_INFO reading sources... [ 68%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/DDAPC_RESTRAINT_A/PROGRAM_RUN_INFO/EACH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/VDW_POTENTIAL/PAIR_POTENTIAL/PRINT_DFTD/EACH reading sources... [ 68%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_HYB_TAU_HCTH reading sources... [ 69%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_LM .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_LGAP reading sources... [ 70%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_LGAP_GE .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_AIRY reading sources... [ 71%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_AK13 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_PBE_JSJR reading sources... [ 72%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_PBE_MOD .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_HAPBE reading sources... [ 73%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_HFLYP .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_X_CAM_S12H reading sources... [ 74%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_X_N12_SX .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_C_KARASIEV_MOD reading sources... [ 75%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_C_LP96 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_C_M06 reading sources... [ 75%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_C_M06_2X .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_FT98 reading sources... [ 76%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_GDME_0 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_REVSCANL reading sources... [ 77%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_REVTM .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/NMR/INTERPOLATOR/CONV_INFO reading sources... [ 78%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/NMR/INTERPOLATOR/CONV_INFO/EACH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/PRINT/PROGRAM_BANNER reading sources... 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[ 1%] CP2K_INPUT/ATOM .. CP2K_INPUT/ATOM/METHOD/XC/WF_CORRELATION/RI_RPA/HF/RI/PRINT writing output... [ 2%] CP2K_INPUT/ATOM/METHOD/XC/WF_CORRELATION/RI_RPA/HF/RI/PRINT/RI_DENSITY_COEFFS .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_C_WI writing output... [ 3%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_C_WI0 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_XC_HLE16 writing output... [ 4%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_XC_KT1 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_X_LB writing output... [ 5%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_X_LBM .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_B5050LYP writing output... [ 5%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_B97 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_QTP17 writing output... [ 6%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_RCAM_B3LYP .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_MGGA_X_PJS18 writing output... [ 7%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_MGGA_X_REVM06 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LDA_X_REL writing output... [ 8%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LDA_X_SLOC .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/MGGA_XC_OTPSS_D writing output... [ 9%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/MGGA_XC_TPSSLYP1W .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/MGGA_X_MVS writing output... [ 10%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/MGGA_X_MVSB .. CP2K_INPUT/ATOM/PRINT/FIT_DENSITY/EACH writing output... [ 11%] CP2K_INPUT/ATOM/PRINT/FIT_KGPOT .. CP2K_INPUT/FORCE_EVAL/DFT/ACTIVE_SPACE/LOCALIZE/PRINT/WANNIER_STATES/CUBES writing output... [ 12%] CP2K_INPUT/FORCE_EVAL/DFT/ACTIVE_SPACE/LOCALIZE/PRINT/WANNIER_STATES/CUBES/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/WF_CORRELATION/INTEGRALS/ERI_MME/CUTOFF_CALIB writing output... [ 13%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/WF_CORRELATION/INTEGRALS/ERI_MME/ERI_MME_INFO .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_C_OP_B88 writing output... [ 14%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_C_OP_G96 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_K_PBE3 writing output... [ 14%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_K_PBE4 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_BEEFVDW writing output... [ 15%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_BPCCAC .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_RPW86 writing output... [ 16%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_S12G .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_BLYP writing output... [ 17%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_BLYPR .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_MGGA_XC_MPW1KCIS writing output... [ 18%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_MGGA_XC_MPWB1K .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/LDA_C_VBH writing output... [ 19%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/LDA_C_VWN .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_C_REVTM writing output... [ 20%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_C_REVTPSS .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_X_KTBM_22 writing output... [ 21%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_X_KTBM_23 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/PZ81 writing output... [ 22%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/TF .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/WF_CORRELATION/RI_RPA/GW/IC writing output... [ 23%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/WF_CORRELATION/RI_RPA/GW/KPOINT_SET .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_C_PBE_VWN writing output... [ 23%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_C_PW91 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_K_VSK writing output... [ 24%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_K_VT84F .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_X_HCTH_A writing output... [ 25%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_X_HJS_B88 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GV09 writing output... [ 26%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HCTH .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_MPW1LYP writing output... [ 27%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_MPW1PBE .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_MGGA_X_BMK writing output... [ 28%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_MGGA_X_DLDF .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/LDA_XC_1D_EHWLRG_1 writing output... [ 29%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/LDA_XC_1D_EHWLRG_2 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_K_CSK1 writing output... [ 30%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_K_CSK4 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_X_MBRXC_BG writing output... [ 31%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_X_MBRXH_BG .. CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/MOLECULAR_DIPOLES writing output... [ 32%] CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/MOLECULAR_DIPOLES/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/POISSON/IMPLICIT/DIELECTRIC/DIELEC_XAA_ANNULAR writing output... [ 32%] CP2K_INPUT/FORCE_EVAL/DFT/POISSON/IMPLICIT/DIRICHLET_BC .. CP2K_INPUT/FORCE_EVAL/DFT/PRINT/IAO_ANALYSIS/EACH writing output... [ 33%] CP2K_INPUT/FORCE_EVAL/DFT/PRINT/IAO_ANALYSIS/IAO_CUBES .. CP2K_INPUT/FORCE_EVAL/DFT/PRINT/SUBCELL writing output... [ 34%] CP2K_INPUT/FORCE_EVAL/DFT/PRINT/SUBCELL/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/REAL_TIME_PROPAGATION/PRINT/CURRENT writing output... [ 35%] CP2K_INPUT/FORCE_EVAL/DFT/REAL_TIME_PROPAGATION/PRINT/CURRENT/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/HF/INTERACTION_POTENTIAL writing output... [ 36%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/HF/LOAD_BALANCE .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/BECKE88_LR writing output... [ 37%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/BECKE88_LR_ADIABATIC .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_ABSP4 writing output... [ 38%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_APBE .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_XC_PBELYP1W writing output... [ 39%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_XC_TH1 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_OL2 writing output... [ 40%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_OPTB86B_VDW .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAMY_BLYP writing output... [ 41%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAMY_PBEH .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_WB97X writing output... [ 41%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_WB97X_D .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_CHACHIYO writing output... [ 42%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_CHACHIYO_MOD .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_HLTAPW writing output... [ 43%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_KCIS .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_BR89_EXPLICIT writing output... [ 44%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_BR89_EXPLICIT_1 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_REVSCAN writing output... [ 45%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_REVSCANL .. CP2K_INPUT/FORCE_EVAL/DFT/XAS/LOCALIZE/PRINT/WANNIER_STATES/EACH writing output... [ 46%] CP2K_INPUT/FORCE_EVAL/DFT/XAS/PRINT .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL writing output... [ 47%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/EXACT_EXCHANGE .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_C_ZVPBELOC writing output... [ 48%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_C_ZVPBESOL .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_XC_NCAP writing output... [ 49%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_XC_OBLYP_D .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_X_MPBE writing output... [ 50%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_X_MPW91 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_BHANDH writing output... [ 50%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_BHANDHLYP .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_SB98_2A writing output... [ 51%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_SB98_2B .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/LDA_C_1D_CSC writing output... [ 52%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/LDA_C_1D_LOOS .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_C_BC95 writing output... [ 53%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_C_CC .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_B00 writing output... [ 54%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_BJ06 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_R2SCANL writing output... [ 55%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_R4SCAN .. CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/RI/PRINT/RI_METRIC_2C_INTS writing output... [ 56%] CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/RI/PRINT/RI_METRIC_2C_INTS/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_C_CHACHIYO writing output... [ 57%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_C_CS1 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_K_GHDS10R writing output... [ 58%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_K_GOLDEN .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_2D_B86_MGC writing output... [ 59%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_2D_B88 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_PBE_GAUSSIAN writing output... [ 59%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_PBE_JSJR .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HFLYP writing output... [ 60%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HJS_B88 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_X_SOGGA11_X writing output... [ 61%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_LDA_XC_BN05 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_OB_PW writing output... [ 62%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_OB_PZ .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_M11 writing output... [ 63%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_M11_L .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_0 writing output... [ 64%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_1 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_TASK writing output... [ 65%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_TAU_HCTH .. CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD writing output... [ 66%] CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/BEND .. CP2K_INPUT/FORCE_EVAL/MM/PRINT/DIPOLE/EACH writing output... [ 67%] CP2K_INPUT/FORCE_EVAL/MM/PRINT/EWALD_INFO .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/PROJECTION/BLOCK/PRINT writing output... [ 68%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/PROJECTION/BLOCK/PRINT/MO_CUBES .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION/LOW_SCALING writing output... [ 68%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION/LOW_SCALING/CPHF .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_P86 writing output... [ 69%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_P86VWN .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_RATIONAL_P writing output... [ 70%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_REVAPBE .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_DK87_R1 writing output... [ 71%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_DK87_R2 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_SOGGA writing output... [ 72%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_SOGGA11 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_QTP writing output... [ 73%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_VV10 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_MGGA_XC_PW86B95 writing output... [ 74%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_MGGA_XC_PWB6K .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_C_VWN_4 writing output... [ 75%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_C_VWN_RPA .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_C_RSCAN writing output... [ 76%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_C_SCAN .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_KTBM_5 writing output... [ 77%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_KTBM_6 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/XALPHA writing output... [ 77%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/XGGA .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/VCD/PRINT/VCD writing output... [ 78%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/VCD/PRINT/VCD/EACH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/VDW_POTENTIAL/PAIR_POTENTIAL/PRINT_DFTD/EACH writing output... [ 79%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/WF_CORRELATION .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_LYP writing output... [ 80%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_LYPR .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_LLP writing output... [ 81%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_LUDENA .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_B86_R writing output... [ 82%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_B88 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_PW91_MOD writing output... [ 83%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_Q1D .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HSE12S writing output... [ 84%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HSE_SOL .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_BB1K writing output... [ 85%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_BR3P86 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_PZ writing output... [ 86%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_PZ_MOD .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_R2SCANL writing output... [ 86%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_REVM06 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_17 writing output... [ 87%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_18 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/OPTX writing output... [ 88%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/P86C .. CP2K_INPUT/FORCE_EVAL/QMMM/LINK/MOVE_MM_CHARGE writing output... [ 89%] CP2K_INPUT/FORCE_EVAL/QMMM/MM_KIND .. CP2K_INPUT/FORCE_EVAL/QMMM/PRINT/QS_DERIVATIVES/EACH writing output... [ 90%] CP2K_INPUT/FORCE_EVAL/QMMM/QM_KIND .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/DISTANCE writing output... [ 91%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/DISTANCE/POINT .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/QPARM/POINT writing output... [ 92%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/REACTION_PATH .. CP2K_INPUT/FORCE_EVAL/SUBSYS/CORE_VELOCITY writing output... [ 93%] CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND .. CP2K_INPUT/GLOBAL/PRINT writing output... [ 94%] CP2K_INPUT/GLOBAL/PRINT/EACH .. CP2K_INPUT/MOTION/FLEXIBLE_PARTITIONING/WEIGHTS writing output... [ 95%] CP2K_INPUT/MOTION/FLEXIBLE_PARTITIONING/WEIGHTS/EACH .. CP2K_INPUT/MOTION/MC/MOVE_UPDATES writing output... [ 95%] CP2K_INPUT/MOTION/MD .. CP2K_INPUT/MOTION/MD/REFTRAJ writing output... [ 96%] CP2K_INPUT/MOTION/MD/REFTRAJ/MSD .. CP2K_INPUT/MOTION/PINT/GLE writing output... [ 97%] CP2K_INPUT/MOTION/PINT/GLE/RNG_INIT .. CP2K_INPUT/MOTION/PINT/QTB/RNG_INIT writing output... [ 98%] CP2K_INPUT/MOTION/PINT/STAGING .. CP2K_INPUT/NEGF/PRINT/PROGRAM_RUN_INFO writing output... [ 99%] CP2K_INPUT/NEGF/PRINT/PROGRAM_RUN_INFO/EACH .. CP2K_INPUT/VIBRATIONAL_ANALYSIS/PRINT/NAMD_PRINT writing output... [100%] CP2K_INPUT/VIBRATIONAL_ANALYSIS/PRINT/NAMD_PRINT/EACH .. versions generating indices... genindex done writing additional pages... search done copying images... [100%] _static/cp2k_manual_logo.png dumping search index in English (code: en)... done dumping object inventory... done build succeeded. The HTML pages are in .. ========== Generating VIM Plugin ========== Summary: Manual generation works fine. Status: OK Removing intermediate container 587dfc974130 ---> 853d537e0b3b Step 44/45 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 707f7cc5fd5c Removing intermediate container 707f7cc5fd5c ---> daa1a846db07 Step 45/45 : ENTRYPOINT [] ---> Running in 330de5c9a0e7 Removing intermediate container 330de5c9a0e7 ---> 37bf709dc6e3 Successfully built 37bf709dc6e3 Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-manual:master Pushing new image... done. #################### Running Image cp2k-manual #################### Uploading artifacts... done EndDate: 2023-08-28 20:13:20+00:00