StartDate: 2023-09-12 07:43:35+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 04733487439f7707bd3aa034d082d3f14da973d7 CommitTime: 2023-09-11 14:11:03 +0200 CommitAuthor: Ole Schütt CommitSubject: Docs: Add Github links #################### Building Image cp2k-manual #################### Dockerfile: /tools/docker/Dockerfile.test_manual Build-Path: / Build-Args: GIT_COMMIT_SHA=04733487439f7707bd3aa034d082d3f14da973d7 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 384.3MB Step 1/45 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 445a6a12be2b: Pulling fs layer 445a6a12be2b: Verifying Checksum 445a6a12be2b: Download complete 445a6a12be2b: Pull complete Digest: sha256:aabed3296a3d45cede1dc866a24476c4d7e093aa806263c27ddaadbdce3c1054 Status: Downloaded newer image for ubuntu:22.04 ---> c6b84b685f35 Step 2/45 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 85169f36a7b8 Step 3/45 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> f6efc98fa5d5 Step 4/45 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> af1b1219ae9c Step 5/45 : RUN mkdir scripts ---> Using cache ---> a788b6950640 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 ---> 7c5045cc9848 Step 7/45 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> b3892b38c981 Step 8/45 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> d9b8ee3077e5 Step 9/45 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> c20a75554252 Step 10/45 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> f2c427e63d50 Step 11/45 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> c3c71d9ae2b7 Step 12/45 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 801270176f12 Step 13/45 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 65c8321cb642 Step 14/45 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 42b8ee3f3376 Step 15/45 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 527bcb8e3838 Step 16/45 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> e3343d4e5da6 Step 17/45 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 14b1670acd61 Step 18/45 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 8cba0ad80ebf Step 19/45 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 5e797ece1f03 Step 20/45 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> ae8c4bb5e19a Step 21/45 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> a2eb5084a4cc Step 22/45 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 597004977f76 Step 23/45 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 72b034924648 Step 24/45 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> f97a3f04f7a1 Step 25/45 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 83269ccedcde Step 26/45 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 8ef7f7b0a01a Step 27/45 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 9cbcc6b36b5a Step 28/45 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 6c6be7ad946f Step 29/45 : WORKDIR /opt/cp2k ---> Using cache ---> 1aa4e2f6aa0f Step 30/45 : ARG GIT_COMMIT_SHA ---> Running in a68171178302 Removing intermediate container a68171178302 ---> 669cdd715fd5 Step 31/45 : COPY ./Makefile . ---> 60005492b484 Step 32/45 : COPY ./src ./src ---> bc9b6f1f41f1 Step 33/45 : COPY ./exts ./exts ---> 641dff0ea3cc Step 34/45 : COPY ./tools/build_utils ./tools/build_utils ---> 92a70f604e2e Step 35/45 : RUN /bin/bash -c " if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/" ---> Running in 2e18297edd03 './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Removing intermediate container 2e18297edd03 ---> 5bdc6b54f002 Step 36/45 : COPY ./data ./data ---> e503775c3185 Step 37/45 : COPY ./tests ./tests ---> 48f5015de7b4 Step 38/45 : COPY ./tools/regtesting ./tools/regtesting ---> 757c03c9c70a Step 39/45 : COPY ./docs ./docs ---> 05661d780ddb Step 40/45 : COPY ./tools/input_editing ./tools/input_editing ---> 803ad6620299 Step 41/45 : COPY ./tools/docker/scripts/test_manual.sh . ---> dd4093228662 Step 42/45 : ARG ADD_EDIT_LINKS=yes ---> Running in 07808856b635 Removing intermediate container 07808856b635 ---> 1bac48915a3a Step 43/45 : RUN ./test_manual.sh "${ADD_EDIT_LINKS}" 2>&1 | tee report.log ---> Running in ea65bfb7be88 ========== 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:AffirmTrust_Networking.pem Adding debian:emSign_ECC_Root_CA_-_G3.pem Adding debian:NAVER_Global_Root_Certification_Authority.pem Adding debian:E-Tugra_Certification_Authority.pem Adding debian:D-TRUST_Root_Class_3_CA_2_EV_2009.pem Adding debian:SSL.com_Root_Certification_Authority_ECC.pem Adding debian:certSIGN_ROOT_CA.pem Adding debian:emSign_ECC_Root_CA_-_C3.pem Adding debian:E-Tugra_Global_Root_CA_ECC_v3.pem Adding debian:DigiCert_Assured_ID_Root_G2.pem Adding debian:GLOBALTRUST_2020.pem Adding debian:COMODO_ECC_Certification_Authority.pem Adding debian:Starfield_Class_2_CA.pem Adding debian:Certigna_Root_CA.pem Adding debian:vTrus_Root_CA.pem Adding debian:Certum_Trusted_Network_CA_2.pem Adding debian:QuoVadis_Root_CA_2_G3.pem Adding debian:XRamp_Global_CA_Root.pem Adding debian:HARICA_TLS_ECC_Root_CA_2021.pem Adding debian:ISRG_Root_X2.pem Adding debian:E-Tugra_Global_Root_CA_RSA_v3.pem Adding debian:Certigna.pem Adding debian:GTS_Root_R1.pem Adding debian:Atos_TrustedRoot_2011.pem Adding debian:Entrust.net_Premium_2048_Secure_Server_CA.pem Adding debian:TunTrust_Root_CA.pem Adding debian:GlobalSign_Root_CA_-_R3.pem Adding debian:CFCA_EV_ROOT.pem Adding debian:SecureTrust_CA.pem Adding debian:Security_Communication_RootCA3.pem Adding debian:Autoridad_de_Certificacion_Firmaprofesional_CIF_A62634068_2.pem Adding debian:DigiCert_Assured_ID_Root_G3.pem Adding debian:DigiCert_Global_Root_G2.pem Adding debian:GlobalSign_ECC_Root_CA_-_R5.pem Adding debian:Buypass_Class_2_Root_CA.pem Adding debian:Certainly_Root_R1.pem Adding debian:AffirmTrust_Premium.pem Adding debian:DigiCert_Global_Root_CA.pem Adding debian:Entrust_Root_Certification_Authority_-_G4.pem Adding debian:SZAFIR_ROOT_CA2.pem Adding debian:ePKI_Root_Certification_Authority.pem Adding debian:AffirmTrust_Commercial.pem Adding debian:emSign_Root_CA_-_C1.pem Adding debian:OISTE_WISeKey_Global_Root_GB_CA.pem Adding debian:Buypass_Class_3_Root_CA.pem Adding debian:D-TRUST_Root_Class_3_CA_2_2009.pem Adding debian:Amazon_Root_CA_2.pem Adding debian:GTS_Root_R3.pem Adding debian:T-TeleSec_GlobalRoot_Class_3.pem Adding debian:AffirmTrust_Premium_ECC.pem Adding debian:NetLock_Arany_=Class_Gold=_Főtanúsítvány.pem Adding debian:Comodo_AAA_Services_root.pem Adding debian:Entrust_Root_Certification_Authority.pem Adding debian:Microsec_e-Szigno_Root_CA_2009.pem Adding debian:ACCVRAIZ1.pem Adding debian:USERTrust_ECC_Certification_Authority.pem Adding debian:QuoVadis_Root_CA_3_G3.pem Adding debian:Entrust_Root_Certification_Authority_-_G2.pem Adding debian:Baltimore_CyberTrust_Root.pem Adding debian:Amazon_Root_CA_4.pem Adding debian:Certum_Trusted_Network_CA.pem Adding debian:Trustwave_Global_ECC_P384_Certification_Authority.pem Adding debian:Amazon_Root_CA_1.pem Adding debian:IdenTrust_Public_Sector_Root_CA_1.pem Adding debian:TeliaSonera_Root_CA_v1.pem Adding debian:GlobalSign_Root_CA_-_R6.pem Adding debian:QuoVadis_Root_CA_1_G3.pem Adding debian:SSL.com_Root_Certification_Authority_RSA.pem Adding debian:ANF_Secure_Server_Root_CA.pem Adding debian:TUBITAK_Kamu_SM_SSL_Kok_Sertifikasi_-_Surum_1.pem Adding debian:AC_RAIZ_FNMT-RCM_SERVIDORES_SEGUROS.pem Adding debian:Telia_Root_CA_v2.pem Adding debian:Microsoft_RSA_Root_Certificate_Authority_2017.pem Adding debian:IdenTrust_Commercial_Root_CA_1.pem Adding debian:Hellenic_Academic_and_Research_Institutions_RootCA_2015.pem Adding debian:GlobalSign_Root_R46.pem Adding debian:T-TeleSec_GlobalRoot_Class_2.pem Adding debian:emSign_Root_CA_-_G1.pem Adding debian:ISRG_Root_X1.pem Adding debian:SwissSign_Gold_CA_-_G2.pem Adding debian:D-TRUST_EV_Root_CA_1_2020.pem Adding debian:Autoridad_de_Certificacion_Firmaprofesional_CIF_A62634068.pem Adding debian:Certum_EC-384_CA.pem Adding debian:HARICA_TLS_RSA_Root_CA_2021.pem Adding debian:OISTE_WISeKey_Global_Root_GC_CA.pem Adding debian:QuoVadis_Root_CA_2.pem Adding debian:DigiCert_Assured_ID_Root_CA.pem Adding debian:SwissSign_Silver_CA_-_G2.pem Adding debian:HiPKI_Root_CA_-_G1.pem Adding debian:D-TRUST_BR_Root_CA_1_2020.pem Adding debian:SSL.com_EV_Root_Certification_Authority_ECC.pem Adding debian:Starfield_Root_Certificate_Authority_-_G2.pem Adding debian:Hongkong_Post_Root_CA_3.pem Adding debian:Actalis_Authentication_Root_CA.pem Adding debian:Starfield_Services_Root_Certificate_Authority_-_G2.pem Adding debian:GDCA_TrustAUTH_R5_ROOT.pem Adding debian:Trustwave_Global_ECC_P256_Certification_Authority.pem Adding debian:GlobalSign_Root_CA.pem Adding debian:Security_Communication_ECC_RootCA1.pem Adding debian:DigiCert_Trusted_Root_G4.pem Adding debian:GTS_Root_R4.pem Adding debian:DigiCert_TLS_RSA4096_Root_G5.pem Adding debian:TWCA_Root_Certification_Authority.pem Adding debian:Trustwave_Global_Certification_Authority.pem Adding debian:Hongkong_Post_Root_CA_1.pem Adding debian:Secure_Global_CA.pem Adding debian:Certainly_Root_E1.pem Adding debian:Certum_Trusted_Root_CA.pem Adding debian:e-Szigno_Root_CA_2017.pem Adding debian:Security_Communication_RootCA2.pem Adding debian:GlobalSign_ECC_Root_CA_-_R4.pem Adding debian:Entrust_Root_Certification_Authority_-_EC1.pem Adding debian:SecureSign_RootCA11.pem Adding debian:QuoVadis_Root_CA_3.pem Adding debian:SSL.com_EV_Root_Certification_Authority_RSA_R2.pem Adding debian:Amazon_Root_CA_3.pem Adding debian:TWCA_Global_Root_CA.pem Adding debian:Security_Communication_Root_CA.pem Adding debian:DigiCert_High_Assurance_EV_Root_CA.pem Adding debian:GTS_Root_R2.pem Adding debian:UCA_Global_G2_Root.pem Adding debian:Microsoft_ECC_Root_Certificate_Authority_2017.pem Adding debian:DigiCert_TLS_ECC_P384_Root_G5.pem Adding debian:AC_RAIZ_FNMT-RCM.pem Adding debian:certSIGN_Root_CA_G2.pem Adding debian:Go_Daddy_Root_Certificate_Authority_-_G2.pem Adding debian:Go_Daddy_Class_2_CA.pem Adding debian:Hellenic_Academic_and_Research_Institutions_ECC_RootCA_2015.pem Adding debian:vTrus_ECC_Root_CA.pem Adding debian:UCA_Extended_Validation_Root.pem Adding debian:COMODO_Certification_Authority.pem Adding debian:DigiCert_Global_Root_G3.pem Adding debian:COMODO_RSA_Certification_Authority.pem Adding debian:Izenpe.com.pem Adding debian:GlobalSign_Root_E46.pem Adding debian:USERTrust_RSA_Certification_Authority.pem Adding debian:CA_Disig_Root_R2.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 (11.0.20.1+1-0ubuntu1~22.04) ... update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/java to provide /usr/bin/java (java) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/jjs to provide /usr/bin/jjs (jjs) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/keytool to provide /usr/bin/keytool (keytool) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/rmid to provide /usr/bin/rmid (rmid) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/rmiregistry to provide /usr/bin/rmiregistry (rmiregistry) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/pack200 to provide /usr/bin/pack200 (pack200) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/bin/unpack200 to provide /usr/bin/unpack200 (unpack200) in auto mode update-alternatives: using /usr/lib/jvm/java-11-openjdk-amd64/lib/jexec to provide /usr/bin/jexec (jexec) in auto mode 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:0473348 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="Tue Sep 12 07:51:50 UTC 2023" -D __COMPILE_HOST="ea65bfb7be88" -D __COMP ILE_REVISION="git:0473348" -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 7933 input sections. Running Sphinx v7.2.5 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 7965 source files that are out of date updating environment: [new config] 7965 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_HJS_B97X reading sources... [ 61%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HJS_PBE .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_X_SOGGA11_X reading sources... [ 61%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_LDA_XC_BN05 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_ML1 reading sources... [ 62%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_ML2 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_M06_L reading sources... [ 63%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_M06_SX .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_GDME_NV reading sources... [ 64%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_GDME_VT .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_RLDA reading sources... [ 65%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_RPP09 .. CP2K_INPUT/FORCE_EVAL/MIXED/MIXED_CDFT/PRINT reading sources... 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CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_XC_VV10 reading sources... [ 71%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_XC_XLYP .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_PBEFE reading sources... [ 72%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_PBEINT .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAM_QTP_00 reading sources... [ 73%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAM_QTP_01 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_WB97X_V reading sources... [ 74%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_WC04 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_C_CHACHIYO_MOD reading sources... 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[ 79%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/PRINT/MOS_MOLDEN/EACH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/WF_CORRELATION/RI_RPA/GW/PRINT/LOCAL_BANDGAP/EACH reading sources... [ 80%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/WF_CORRELATION/RI_RPA/HF .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_REGTPSS reading sources... [ 81%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_REVTCA .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_VT84F reading sources... [ 82%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_VW .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_GG99 reading sources... [ 82%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_HCTH_A .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_WC reading sources... [ 83%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_WPBEH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_LRC_WPBE reading sources... [ 84%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_LRC_WPBEH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_REVTPSSH reading sources... [ 85%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_TPSS0 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_WIGNER reading sources... [ 86%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_XALPHA .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_SCAN reading sources... [ 87%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_SCANL .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_4 reading sources... [ 88%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_5 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/TFW reading sources... [ 89%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/TPSS .. CP2K_INPUT/FORCE_EVAL/QMMM/PERIODIC/INTERPOLATOR/CONV_INFO reading sources... [ 89%] CP2K_INPUT/FORCE_EVAL/QMMM/PERIODIC/INTERPOLATOR/CONV_INFO/EACH .. CP2K_INPUT/FORCE_EVAL/SUBSYS reading sources... [ 90%] CP2K_INPUT/FORCE_EVAL/SUBSYS/CELL .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/DISTANCE_FROM_PATH reading sources... [ 91%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/DISTANCE_FROM_PATH/COLVAR .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/QPARM/POINT reading sources... [ 92%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/REACTION_PATH .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COORD reading sources... [ 93%] CP2K_INPUT/FORCE_EVAL/SUBSYS/CORE_COORD .. CP2K_INPUT/GLOBAL/DBCSR/TENSOR reading sources... [ 94%] CP2K_INPUT/GLOBAL/FM .. CP2K_INPUT/MOTION/CONSTRAINT/VIRTUAL_SITE reading sources... [ 95%] CP2K_INPUT/MOTION/CONSTRAINT/VIRTUAL_SITE/RESTRAINT .. CP2K_INPUT/MOTION/MC reading sources... [ 96%] CP2K_INPUT/MOTION/MC/AVBMC .. CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO reading sources... [ 96%] CP2K_INPUT/MOTION/MD/PRINT/PROGRAM_RUN_INFO/EACH .. CP2K_INPUT/MOTION/MD/THERMOSTAT/PRINT reading sources... [ 97%] CP2K_INPUT/MOTION/MD/THERMOSTAT/PRINT/ENERGY .. CP2K_INPUT/MOTION/PINT/PRINT reading sources... [ 98%] CP2K_INPUT/MOTION/PINT/PRINT/ACTION .. CP2K_INPUT/MOTION/TMC/TMC_ANALYSIS/CHARGE reading sources... [ 99%] CP2K_INPUT/MOTION/TMC/TMC_ANALYSIS_FILES .. CP2K_INPUT/TEST/RS_PW_TRANSFER/RS_GRID reading sources... [100%] CP2K_INPUT/TEST/SHG_INTEGRALS_TEST .. versions looking for now-outdated files... none found pickling environment... done checking consistency... done preparing documents... done copying assets... copying static files... done copying extra files... done done writing output... [ 1%] CP2K_INPUT/ATOM .. CP2K_INPUT/ATOM/METHOD/XC/WF_CORRELATION/RI_RPA/HF/RI writing output... [ 2%] CP2K_INPUT/ATOM/METHOD/XC/WF_CORRELATION/RI_RPA/HF/RI/PRINT .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_C_W94 writing output... [ 3%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_C_WI .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_XC_HCTH_P76 writing output... [ 4%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_XC_HLE16 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_X_LAMBDA_OC2_N writing output... [ 5%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_X_LB .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_B3PW91 writing output... [ 5%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_B5050LYP .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_PBE_SOL0 writing output... [ 6%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_QTP17 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_MGGA_X_MVSH writing output... [ 7%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/HYB_MGGA_X_PJS18 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LDA_X_RAE writing output... [ 8%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/LDA_X_REL .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/MGGA_XC_LP90 writing output... [ 9%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/MGGA_XC_OTPSS_D .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/MGGA_X_MTASK writing output... [ 10%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/MGGA_X_MVS .. CP2K_INPUT/ATOM/PRINT/FIT_DENSITY writing output... [ 11%] CP2K_INPUT/ATOM/PRINT/FIT_DENSITY/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/ACTIVE_SPACE/LOCALIZE/PRINT/WANNIER_STATES writing output... [ 12%] CP2K_INPUT/FORCE_EVAL/DFT/ACTIVE_SPACE/LOCALIZE/PRINT/WANNIER_STATES/CUBES .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/WF_CORRELATION/INTEGRALS/ERI_MME writing output... [ 13%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/WF_CORRELATION/INTEGRALS/ERI_MME/CUTOFF_CALIB .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_C_N12_SX writing output... [ 14%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_C_OPTC .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_K_OL2 writing output... [ 14%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_K_PBE2 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_BAYESIAN writing output... [ 15%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_BCGP .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_RGE2 writing output... [ 16%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_RPBE .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_GGA_XC_LCY_BLYP writing output... [ 17%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_GGA_XC_LCY_PBE .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_MGGA_XC_LC_TMLYP writing output... [ 18%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_MGGA_XC_MPW1B95 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/LDA_C_RPW92 writing output... [ 19%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/LDA_C_UPW92 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_C_REVSCAN writing output... [ 20%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_C_REVSCAN_VV10 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_X_KTBM_20 writing output... [ 21%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_X_KTBM_21 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/PBE_HOLE_T_C_LR writing output... [ 22%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/PW92 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/WF_CORRELATION/RI_RPA/GW writing output... [ 23%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/WF_CORRELATION/RI_RPA/GW/BSE .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_C_PBE_JRGX writing output... [ 23%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_C_PBE_MOL .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_K_TW3 writing output... [ 24%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_K_TW4 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_X_G96 writing output... [ 25%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_X_GAM .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_X_WC writing output... [ 26%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_X_WPBEH .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_MB3LYP_RC04 writing output... [ 27%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_MCAM_B3LYP .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_MGGA_XC_WB97M_V writing output... [ 28%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_MGGA_XC_X1B95 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/LDA_K_TF writing output... [ 29%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/LDA_K_ZLP .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_C_TPSSLOC writing output... [ 30%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_C_TPSS_GAUSSIAN .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_X_MBEEF writing output... [ 31%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_X_MBEEFVDW .. CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT writing output... [ 32%] CP2K_INPUT/FORCE_EVAL/DFT/LOCALIZE/PRINT/LOC_RESTART .. CP2K_INPUT/FORCE_EVAL/DFT/POISSON/IMPLICIT writing output... [ 32%] CP2K_INPUT/FORCE_EVAL/DFT/POISSON/IMPLICIT/DIELECTRIC .. CP2K_INPUT/FORCE_EVAL/DFT/PRINT/IAO_ANALYSIS/BOND_ORBITALS/IBO_CUBES/EACH writing output... [ 33%] CP2K_INPUT/FORCE_EVAL/DFT/PRINT/IAO_ANALYSIS/BOND_ORBITALS/IBO_MOLDEN .. CP2K_INPUT/FORCE_EVAL/DFT/PRINT/SCCS/TOTAL_CHARGE_DENSITY/EACH writing output... [ 34%] CP2K_INPUT/FORCE_EVAL/DFT/PRINT/STM .. CP2K_INPUT/FORCE_EVAL/DFT/QS/XTB/PARAMETER writing output... [ 35%] CP2K_INPUT/FORCE_EVAL/DFT/REAL_TIME_PROPAGATION .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/HF writing output... [ 36%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/HF/HF_INFO .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/WF_CORRELATION/RI_RPA/RI_AXK writing output... [ 37%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/WF_CORRELATION/RI_SOS_MP2 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_ZVPBESOL writing output... [ 38%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_ABSP1 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_XC_OBLYP_D writing output... [ 39%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_XC_OPBE_D .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_MPW91 writing output... [ 40%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_N12 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_BHANDHLYP writing output... [ 41%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_BLYP35 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_SB98_2B writing output... [ 41%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_SB98_2C .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_1D_LOOS writing output... [ 42%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_2D_AMGB .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_CC writing output... [ 43%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_CCALDA .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_BJ06 writing output... [ 44%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_BLOC .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_R4SCAN writing output... [ 45%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_REGTM .. CP2K_INPUT/FORCE_EVAL/DFT/XAS/LOCALIZE/PRINT/WANNIER_SPREADS/EACH writing output... [ 46%] CP2K_INPUT/FORCE_EVAL/DFT/XAS/LOCALIZE/PRINT/WANNIER_STATES .. CP2K_INPUT/FORCE_EVAL/DFT/XAS/SCF/SMEAR writing output... [ 47%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_C_XPBE writing output... [ 48%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_C_ZPBEINT .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_XC_KT3 writing output... [ 49%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_XC_MOHLYP .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_X_LSPBE writing output... [ 50%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_X_LSRPBE .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_B97_1P writing output... [ 50%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_B97_2 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_REVB3LYP writing output... [ 51%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_SB98_1A .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_MGGA_X_REVSCAN0 writing output... [ 52%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_MGGA_X_SCAN0 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/LYP writing output... [ 53%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/LYP_ADIABATIC .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_XC_ZLP writing output... [ 54%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_2D_JS17 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_PBE_GX writing output... [ 55%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_PKZB .. CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/RI/PRINT/RI_DENSITY_COEFFS writing output... [ 56%] CP2K_INPUT/FORCE_EVAL/DFT/XC/HF/RI/PRINT/RI_DENSITY_COEFFS/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_C_ACGGAP writing output... [ 57%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_C_AM05 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_K_FR_B88 writing output... [ 58%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_K_FR_PW86 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_XC_TH_FCO writing output... [ 59%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_XC_TH_FL .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_PBEFE writing output... [ 59%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_PBEINT .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAM_QTP_02 writing output... [ 60%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAP0 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_X3LYP writing output... [ 61%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_X_CAM_S12G .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_KARASIEV_MOD writing output... [ 62%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_LP96 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_M06_HF writing output... [ 63%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_M06_L .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_GDME_VT writing output... [ 64%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_GVT4 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_RSCAN writing output... [ 65%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_RTPSS .. CP2K_INPUT/FORCE_EVAL/MIXED/PRINT/DIPOLE/EACH writing output... [ 66%] CP2K_INPUT/FORCE_EVAL/MIXED/PRINT/PROGRAM_RUN_INFO .. CP2K_INPUT/FORCE_EVAL/MM/POISSON/WAVELET writing output... [ 67%] CP2K_INPUT/FORCE_EVAL/MM/PRINT .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/DDAPC_RESTRAINT_B/PROGRAM_RUN_INFO/EACH writing output... [ 68%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/PROGRAM_RUN_INFO .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION/INTEGRALS/ERI_MME/CUTOFF_CALIB writing output... [ 68%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION/INTEGRALS/ERI_MME/ERI_MME_INFO .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_OPTC writing output... [ 69%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_OP_B88 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_PBE2 writing output... [ 70%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_PBE3 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_BCGP writing output... [ 71%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_BEEFVDW .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_RPBE writing output... [ 72%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_RPW86 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_LCY_PBE writing output... [ 73%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_BLYP .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_MGGA_XC_MPW1B95 writing output... [ 74%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_MGGA_XC_MPW1KCIS .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_C_UPW92 writing output... [ 75%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_C_VBH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_C_REVSCAN_VV10 writing output... [ 76%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_C_REVTM .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_KTBM_21 writing output... [ 77%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_KTBM_22 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/PW92 writing output... [ 77%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/PZ81 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/SPINSPIN/PRINT/K_MATRIX/EACH writing output... [ 78%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/VCD .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/HFX_KERNEL writing output... [ 79%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/HFX_KERNEL/HFXLR .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_FT97 writing output... [ 80%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_GAM .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_GP85 writing output... [ 81%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_GR .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_2D_PBE writing output... [ 82%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_AIRY .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_PBE_MOD writing output... [ 83%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_PBE_MOL .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HJS_B97X writing output... [ 84%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HJS_PBE .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_LDA_XC_CAM_LDA0 writing output... [ 85%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_LDA_XC_LDA0 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_OW writing output... [ 86%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_OW_LYP .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_MN12_L writing output... [ 86%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_MN12_SX .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_10 writing output... [ 87%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_11 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_TB09 writing output... [ 88%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_TH .. CP2K_INPUT/FORCE_EVAL/QMMM/INTERPOLATOR writing output... [ 89%] CP2K_INPUT/FORCE_EVAL/QMMM/INTERPOLATOR/CONV_INFO .. CP2K_INPUT/FORCE_EVAL/QMMM/PRINT/QMMM_CHARGES writing output... [ 90%] CP2K_INPUT/FORCE_EVAL/QMMM/PRINT/QMMM_CHARGES/EACH .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/COMBINE_COLVAR/COLVAR/XYZ_DIAG/POINT writing output... [ 91%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/COMBINE_COLVAR/COLVAR/XYZ_OUTERDIAG .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/HYDRONIUM_SHELL writing output... [ 92%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/POPULATION .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/WC/POINT writing output... [ 93%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/XYZ_DIAG .. CP2K_INPUT/GLOBAL writing output... [ 94%] CP2K_INPUT/GLOBAL/DBCSR .. CP2K_INPUT/MOTION/CONSTRAINT/LAGRANGE_MULTIPLIERS/EACH writing output... [ 95%] CP2K_INPUT/MOTION/CONSTRAINT/VIRTUAL_SITE .. CP2K_INPUT/MOTION/MC/AVBMC writing output... [ 95%] CP2K_INPUT/MOTION/MC/MAX_DISPLACEMENTS .. CP2K_INPUT/MOTION/MD/PRINT/ROTATIONAL_INFO/EACH writing output... [ 96%] CP2K_INPUT/MOTION/MD/PRINT/SHELL_ENERGY .. CP2K_INPUT/MOTION/MD/THERMOSTAT/PRINT/THERMOSTAT_INFO writing output... [ 97%] CP2K_INPUT/MOTION/MD/THERMOSTAT/PRINT/THERMOSTAT_INFO/EACH .. CP2K_INPUT/MOTION/PINT/PRINT/CENTROID_VEL writing output... [ 98%] CP2K_INPUT/MOTION/PINT/PRINT/CENTROID_VEL/EACH .. CP2K_INPUT/NEGF/CONTACT/PRINT/DOS writing output... [ 99%] CP2K_INPUT/NEGF/CONTACT/PRINT/DOS/EACH .. CP2K_INPUT/VIBRATIONAL_ANALYSIS/PRINT/BANNER/EACH writing output... [100%] CP2K_INPUT/VIBRATIONAL_ANALYSIS/PRINT/CARTESIAN_EIGS .. 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 .. Fixing GitHub links... ========== Generating VIM Plugin ========== Summary: Manual generation works fine. Status: OK Removing intermediate container ea65bfb7be88 ---> b75ce438c80f Step 44/45 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 9bd046e0f490 Removing intermediate container 9bd046e0f490 ---> 84128c318707 Step 45/45 : ENTRYPOINT [] ---> Running in e6860df8e2d5 Removing intermediate container e6860df8e2d5 ---> a456178a56c9 Successfully built a456178a56c9 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: 2023-09-12 08:15:27+00:00