StartDate: 2023-06-12 20:42:54+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 4047e199d09ff4d3c3dd9bcab791603060e8611a CommitTime: 2023-06-12 22:10:17 +0200 CommitAuthor: Ole Schütt CommitSubject: Docs: Add missing newline after keyword aliases #################### Building Image cp2k-manual #################### Dockerfile: /tools/docker/Dockerfile.test_manual Build-Path: / Build-Args: GIT_COMMIT_SHA=4047e199d09ff4d3c3dd9bcab791603060e8611a 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 370.9MB Step 1/46 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 837dd4791cdc: Already exists Digest: sha256:ac58ff7fe25edc58bdf0067ca99df00014dbd032e2246d30a722fa348fd799a5 Status: Downloaded newer image for ubuntu:22.04 ---> 1f6ddc1b2547 Step 2/46 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 77485a061f07 Step 3/46 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 7e80b6839af5 Step 4/46 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 97ef01a73136 Step 5/46 : RUN mkdir scripts ---> Using cache ---> c54acc06979f Step 6/46 : 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 ---> 24fe50387362 Step 7/46 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 03cbc5f5aef2 Step 8/46 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> 45fc70026992 Step 9/46 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> f0c4289cfbf8 Step 10/46 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 860559d0c1a2 Step 11/46 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 9db7161a5804 Step 12/46 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 85112f7fc45c Step 13/46 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 07e053f6a218 Step 14/46 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 5cf6daabab96 Step 15/46 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> a62c03b71343 Step 16/46 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> b2ea66e03e0c Step 17/46 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> abe34da94d84 Step 18/46 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> b31f8ffc3328 Step 19/46 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 69bd13bfbeb6 Step 20/46 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 7425d448a8cf Step 21/46 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 634800181c87 Step 22/46 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 7ad6cc5e6499 Step 23/46 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> c8429affbeee Step 24/46 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 1b923a782280 Step 25/46 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 4a5b276b7479 Step 26/46 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> d26f474fa12b Step 27/46 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 6294243b6b32 Step 28/46 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> c515ddd48f72 Step 29/46 : WORKDIR /opt/cp2k ---> Using cache ---> 1fda98fb0c53 Step 30/46 : ARG GIT_COMMIT_SHA ---> Running in 6f527e7814c9 Removing intermediate container 6f527e7814c9 ---> d452027fa5e2 Step 31/46 : COPY ./Makefile . ---> 15e9123b85c4 Step 32/46 : COPY ./src ./src ---> 9225a1fb01a9 Step 33/46 : COPY ./exts ./exts ---> f6f49800beac Step 34/46 : COPY ./tools/build_utils ./tools/build_utils ---> 2c2c59943364 Step 35/46 : RUN /bin/bash -c " if [ -n "${GIT_COMMIT_SHA}" ] ; then echo "git:\${GIT_COMMIT_SHA::7}" > REVISION; fi && mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.psmp ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local VERSION=psmp &> /dev/null || true ) && rm -rf lib obj && ( [ ! -f ./exe/local/cp2k.psmp ] || ldd ./exe/local/cp2k.psmp | grep -q libmpi )" ---> Running in 4ac6410eb88e './arch/local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' Compiling cp2k... Removing intermediate container 4ac6410eb88e ---> e6767522707c Step 36/46 : COPY ./data ./data ---> 2d92a8d185fc Step 37/46 : COPY ./tests ./tests ---> acd957ec2bdd Step 38/46 : COPY ./tools/regtesting ./tools/regtesting ---> 1ee29e77818f Step 39/46 : COPY ./tools/manual ./tools/manual ---> 5575801fc281 Step 40/46 : COPY ./tools/input_editing ./tools/input_editing ---> 7fde6c5363c2 Step 41/46 : COPY ./docs ./docs ---> 4bed385e4cb3 Step 42/46 : COPY ./tools/docker/scripts/test_manual.sh . ---> 2a9176638a21 Step 43/46 : ARG ADD_EDIT_LINKS=yes ---> Running in 46b3a05ca3a7 Removing intermediate container 46b3a05ca3a7 ---> cd2499a7db97 Step 44/46 : RUN ./test_manual.sh "${ADD_EDIT_LINKS}" 2>&1 | tee report.log ---> Running in 33585aba3e49 ========== 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. 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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 (2.4.1op1-1ubuntu4.2) ... Setting up ca-certificates-java (20190909ubuntu1.2) ... head: cannot open '/etc/ssl/certs/java/cacerts' for reading: No such file or directory Adding debian:Autoridad_de_Certificacion_Firmaprofesional_CIF_A62634068.pem Adding debian:GLOBALTRUST_2020.pem Adding debian:Baltimore_CyberTrust_Root.pem Adding debian:USERTrust_RSA_Certification_Authority.pem Adding debian:GlobalSign_Root_E46.pem Adding debian:E-Tugra_Global_Root_CA_RSA_v3.pem Adding debian:USERTrust_ECC_Certification_Authority.pem Adding debian:D-TRUST_Root_Class_3_CA_2_2009.pem Adding debian:DigiCert_Assured_ID_Root_CA.pem Adding debian:E-Tugra_Global_Root_CA_ECC_v3.pem Adding debian:GDCA_TrustAUTH_R5_ROOT.pem Adding debian:Certigna_Root_CA.pem Adding debian:SSL.com_Root_Certification_Authority_ECC.pem Adding debian:Hongkong_Post_Root_CA_3.pem Adding debian:XRamp_Global_CA_Root.pem Adding debian:Comodo_AAA_Services_root.pem Adding debian:TWCA_Global_Root_CA.pem Adding debian:Security_Communication_Root_CA.pem Adding debian:Certum_EC-384_CA.pem Adding debian:e-Szigno_Root_CA_2017.pem Adding debian:DigiCert_Trusted_Root_G4.pem Adding debian:E-Tugra_Certification_Authority.pem Adding debian:DigiCert_High_Assurance_EV_Root_CA.pem Adding debian:certSIGN_Root_CA_G2.pem Adding debian:DigiCert_Assured_ID_Root_G3.pem Adding debian:Izenpe.com.pem Adding debian:ISRG_Root_X1.pem Adding debian:D-TRUST_EV_Root_CA_1_2020.pem Adding debian:SSL.com_Root_Certification_Authority_RSA.pem Adding debian:COMODO_ECC_Certification_Authority.pem Adding debian:SSL.com_EV_Root_Certification_Authority_RSA_R2.pem Adding debian:CA_Disig_Root_R2.pem Adding debian:AC_RAIZ_FNMT-RCM_SERVIDORES_SEGUROS.pem Adding debian:QuoVadis_Root_CA_3.pem Adding debian:AffirmTrust_Premium.pem Adding debian:Security_Communication_RootCA2.pem Adding debian:GTS_Root_R4.pem Adding debian:QuoVadis_Root_CA_3_G3.pem Adding debian:QuoVadis_Root_CA_2_G3.pem Adding debian:Certainly_Root_R1.pem Adding debian:emSign_Root_CA_-_C1.pem Adding debian:GlobalSign_Root_CA_-_R6.pem Adding debian:GlobalSign_Root_CA_-_R3.pem Adding debian:DigiCert_Assured_ID_Root_G2.pem Adding debian:UCA_Global_G2_Root.pem Adding debian:SecureSign_RootCA11.pem Adding debian:T-TeleSec_GlobalRoot_Class_2.pem Adding debian:emSign_Root_CA_-_G1.pem Adding debian:AffirmTrust_Networking.pem Adding debian:Amazon_Root_CA_4.pem Adding debian:D-TRUST_Root_Class_3_CA_2_EV_2009.pem Adding debian:ePKI_Root_Certification_Authority.pem Adding debian:TunTrust_Root_CA.pem Adding debian:certSIGN_ROOT_CA.pem Adding debian:Go_Daddy_Root_Certificate_Authority_-_G2.pem Adding debian:D-TRUST_BR_Root_CA_1_2020.pem Adding debian:TUBITAK_Kamu_SM_SSL_Kok_Sertifikasi_-_Surum_1.pem Adding debian:GlobalSign_Root_R46.pem Adding debian:DigiCert_Global_Root_CA.pem Adding debian:T-TeleSec_GlobalRoot_Class_3.pem Adding debian:CFCA_EV_ROOT.pem Adding debian:IdenTrust_Commercial_Root_CA_1.pem Adding debian:Secure_Global_CA.pem Adding debian:IdenTrust_Public_Sector_Root_CA_1.pem Adding debian:Atos_TrustedRoot_2011.pem Adding debian:DigiCert_Global_Root_G2.pem Adding debian:Certum_Trusted_Network_CA_2.pem Adding debian:GlobalSign_ECC_Root_CA_-_R5.pem Adding debian:HARICA_TLS_ECC_Root_CA_2021.pem Adding debian:NAVER_Global_Root_Certification_Authority.pem Adding debian:Hellenic_Academic_and_Research_Institutions_RootCA_2015.pem Adding debian:Certum_Trusted_Root_CA.pem Adding debian:AffirmTrust_Commercial.pem Adding debian:SSL.com_EV_Root_Certification_Authority_ECC.pem Adding debian:Buypass_Class_2_Root_CA.pem Adding debian:ISRG_Root_X2.pem Adding debian:AC_RAIZ_FNMT-RCM.pem Adding debian:HiPKI_Root_CA_-_G1.pem Adding debian:GTS_Root_R1.pem Adding debian:DigiCert_Global_Root_G3.pem Adding debian:Starfield_Root_Certificate_Authority_-_G2.pem Adding debian:OISTE_WISeKey_Global_Root_GC_CA.pem Adding debian:Microsoft_ECC_Root_Certificate_Authority_2017.pem Adding debian:Certigna.pem Adding debian:Hellenic_Academic_and_Research_Institutions_ECC_RootCA_2015.pem Adding debian:Certum_Trusted_Network_CA.pem Adding debian:Starfield_Services_Root_Certificate_Authority_-_G2.pem Adding debian:SZAFIR_ROOT_CA2.pem Adding debian:ACCVRAIZ1.pem Adding debian:Entrust_Root_Certification_Authority_-_G4.pem Adding debian:COMODO_RSA_Certification_Authority.pem Adding debian:SwissSign_Silver_CA_-_G2.pem Adding debian:OISTE_WISeKey_Global_Root_GB_CA.pem Adding debian:Autoridad_de_Certificacion_Firmaprofesional_CIF_A62634068_2.pem Adding debian:Trustwave_Global_Certification_Authority.pem Adding debian:SecureTrust_CA.pem Adding debian:Actalis_Authentication_Root_CA.pem Adding debian:Hongkong_Post_Root_CA_1.pem Adding debian:DigiCert_TLS_RSA4096_Root_G5.pem Adding debian:ANF_Secure_Server_Root_CA.pem Adding debian:UCA_Extended_Validation_Root.pem Adding debian:Certainly_Root_E1.pem Adding debian:Entrust_Root_Certification_Authority_-_G2.pem Adding debian:GTS_Root_R2.pem Adding debian:DigiCert_TLS_ECC_P384_Root_G5.pem Adding debian:Security_Communication_ECC_RootCA1.pem Adding debian:emSign_ECC_Root_CA_-_C3.pem Adding debian:COMODO_Certification_Authority.pem Adding debian:TeliaSonera_Root_CA_v1.pem Adding debian:Amazon_Root_CA_1.pem Adding debian:Trustwave_Global_ECC_P384_Certification_Authority.pem Adding debian:Entrust.net_Premium_2048_Secure_Server_CA.pem Adding debian:vTrus_ECC_Root_CA.pem Adding debian:SwissSign_Gold_CA_-_G2.pem Adding debian:TWCA_Root_Certification_Authority.pem Adding debian:Telia_Root_CA_v2.pem Adding debian:HARICA_TLS_RSA_Root_CA_2021.pem Adding debian:Buypass_Class_3_Root_CA.pem Adding debian:Microsoft_RSA_Root_Certificate_Authority_2017.pem Adding debian:Microsec_e-Szigno_Root_CA_2009.pem Adding debian:Go_Daddy_Class_2_CA.pem Adding debian:QuoVadis_Root_CA_2.pem Adding debian:NetLock_Arany_=Class_Gold=_Főtanúsítvány.pem Adding debian:Starfield_Class_2_CA.pem Adding debian:Amazon_Root_CA_2.pem Adding debian:Entrust_Root_Certification_Authority_-_EC1.pem Adding debian:emSign_ECC_Root_CA_-_G3.pem Adding debian:GlobalSign_ECC_Root_CA_-_R4.pem Adding debian:QuoVadis_Root_CA_1_G3.pem Adding debian:Entrust_Root_Certification_Authority.pem Adding debian:AffirmTrust_Premium_ECC.pem Adding debian:vTrus_Root_CA.pem Adding debian:Trustwave_Global_ECC_P256_Certification_Authority.pem Adding debian:Amazon_Root_CA_3.pem Adding debian:Security_Communication_RootCA3.pem Adding debian:GlobalSign_Root_CA.pem Adding debian:GTS_Root_R3.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 (11.0.19+7~us1-0ubuntu1~22.04.1) ... 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 2023.1 (Development Version) Source code revision git:4047e19 cp2kflags: omp libint fftw3 libxc pexsi elpa parallel scalapack cosma quip xsmm plumed2 spglib sirius libvori libbqb libtorch libvdwxc compiler: GCC version 11.3.0 compiler options: -cpp -I /opt/cp2k-toolchain/install/mpich-4.0.3/include -I /opt/cp2k -toolchain/install/openblas-0.3.23/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-6.2.0/in clude -I /opt/cp2k-toolchain/install/libxsmm-1.17/include -I /opt/cp 2k-toolchain/install/COSMA-2.6.6/include -I /opt/cp2k-toolchain/inst all/elpa-2022.11.001/cpu/include/elpa_openmp-2022.11.001/modules -I /opt/cp2k-toolchain/install/elpa-2022.11.001/cpu/include/elpa_openmp -2022.11.001/elpa -I /opt/cp2k-toolchain/install/scotch-6.0.0/includ e -I /opt/cp2k-toolchain/install/superlu_dist-6.1.0/include -I /opt/ cp2k-toolchain/install/pexsi-1.2.0/include -I /opt/cp2k-toolchain/in stall/quip-0.9.10/include -I /opt/cp2k-toolchain/install/gsl-2.7/inc lude -I /opt/cp2k-toolchain/install/hdf5-1.12.0/include -I /opt/cp2k -toolchain/install/libvdwxc-0.4.0/include -I /opt/cp2k-toolchain/ins tall/spglib-1.16.2/include -I /opt/cp2k-toolchain/install/SpFFT-1.0. 6/include -I /opt/cp2k-toolchain/install/SpLA-1.5.5/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 Jun 12 20:58:36 UTC 2023" -D __COMPILE_HOST="33585aba3e49" -D __COMP ILE_REVISION="git:4047e19" -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 ========== Generating New Manual ========== Wrote /opt/cp2k/docs/bibliography.md Skipping removed keyword: AUX_BASIS_SET Skipping removed keyword: RI_AUX_BASIS_SET Skipping removed keyword: LRI_BASIS_SET Skipping removed keyword: AUX_FIT_BASIS_SET Wrote markdown files for 7918 input sections. Running Sphinx v6.2.1 myst v1.0.0: 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 7921 source files that are out of date updating environment: [new config] 7921 added, 0 changed, 0 removed reading sources... [ 0%] CP2K_INPUT .. 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CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HSE_SOL reading sources... [ 60%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_KMLYP .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_B98 reading sources... [ 61%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_BB1K .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_PW reading sources... [ 62%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_PW_MOD .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_MN15 reading sources... [ 63%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_MN15_L .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_10 reading sources... [ 64%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_11 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_TASK reading sources... [ 64%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_TAU_HCTH .. CP2K_INPUT/FORCE_EVAL/MIXED/RESTRAINT reading sources... [ 65%] CP2K_INPUT/FORCE_EVAL/MM .. CP2K_INPUT/FORCE_EVAL/MM/PRINT reading sources... [ 66%] CP2K_INPUT/FORCE_EVAL/MM/PRINT/DERIVATIVES .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/PROGRAM_RUN_INFO reading sources... [ 67%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/PROGRAM_RUN_INFO/EACH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION/INTEGRALS/ERI_MME reading sources... [ 68%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION/INTEGRALS/ERI_MME/CUTOFF_CALIB .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_N12 reading sources... [ 69%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_N12_SX .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_LUDENA reading sources... [ 70%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_MEYER .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_B86_MGC reading sources... [ 71%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_B86_R .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_PBE_TCA reading sources... [ 71%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_PW86 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_HJS_PBE_SOL reading sources... [ 72%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_HPBEINT .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_LDA_XC_CAM_LDA0 reading sources... [ 73%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_LDA_XC_LDA0 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_C_OB_PW reading sources... 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[ 78%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/ADIABATIC_RESCALING .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/WF_CORRELATION/RI_RPA/HF/RI/PRINT/RI_INFO/EACH reading sources... [ 79%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/WF_CORRELATION/RI_RPA/HF/RI/PRINT/RI_METRIC_2C_INTS .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_WL reading sources... [ 80%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_XPBE .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_XC_HLE16 reading sources... [ 81%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_XC_KT1 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_LAMBDA_LO_N reading sources... [ 82%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_LAMBDA_OC2_N .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_B3LYP_MCM2 reading sources... [ 83%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_B3P86 .. 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CP2K_INPUT/ATOM/METHOD/XC/WF_CORRELATION/RI_RPA/HF/RI/PRINT writing output... [ 1%] 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... [ 2%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_C_WI0 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_XC_HLE16 writing output... [ 3%] CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_XC_KT1 .. CP2K_INPUT/ATOM/METHOD/XC/XC_FUNCTIONAL/GGA_X_LB writing output... [ 4%] 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... [ 10%] CP2K_INPUT/ATOM/PRINT/FIT_KGPOT .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/PRINT/E_DENSITY_BQB/EACH writing output... [ 11%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/PRINT/MOMENTS .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/WF_CORRELATION/RI_RPA/HF/RI/PRINT writing output... [ 12%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/WF_CORRELATION/RI_RPA/HF/RI/PRINT/RI_DENSITY_COEFFS .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_C_WI writing output... [ 13%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_C_WI0 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_XC_HLE16 writing output... [ 14%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_XC_KT1 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_LB writing output... [ 15%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/GGA_X_LBM .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_GGA_XC_B5050LYP writing output... [ 16%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_GGA_XC_B97 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_GGA_XC_QTP17 writing output... [ 17%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_GGA_XC_RCAM_B3LYP .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_MGGA_X_PJS18 writing output... [ 18%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/HYB_MGGA_X_REVM06 .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/LDA_X_REL writing output... [ 19%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/LDA_X_SLOC .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_XC_OTPSS_D writing output... [ 20%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_XC_TPSSLYP1W .. CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_X_MVS writing output... [ 20%] CP2K_INPUT/FORCE_EVAL/DFT/ENERGY_CORRECTION/XC/XC_FUNCTIONAL/MGGA_X_MVSB .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/HF/PERIODIC writing output... [ 21%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/HF/RI .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/CS1 writing output... [ 22%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_C_ACGGA .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_K_ERNZERHOF writing output... [ 23%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_K_EXP4 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_XC_TH_FC writing output... [ 24%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_XC_TH_FCFO .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_X_PBE writing output... [ 25%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/GGA_X_PBEA .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAM_QTP_00 writing output... [ 26%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAM_QTP_01 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_WHPBE0 writing output... [ 27%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/HYB_GGA_XC_WP04 .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/LDA_C_HL writing output... [ 28%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/LDA_C_KARASIEV .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_C_M06 writing output... [ 29%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_C_M06_2X .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_X_GDME_KOS writing output... [ 30%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_X_GDME_NV .. CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_X_RPP09 writing output... [ 30%] CP2K_INPUT/FORCE_EVAL/DFT/KG_METHOD/XC/XC_FUNCTIONAL/MGGA_X_RPPSCAN .. CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF/PAO/LINE_SEARCH/PRINT/RUN_INFO writing output... [ 31%] CP2K_INPUT/FORCE_EVAL/DFT/LS_SCF/PAO/LINE_SEARCH/PRINT/RUN_INFO/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/PRINT/ACTIVE_SPACE/LOCALIZE/PRINT/MOLECULAR_STATES/EACH writing output... [ 32%] CP2K_INPUT/FORCE_EVAL/DFT/PRINT/ACTIVE_SPACE/LOCALIZE/PRINT/PROGRAM_RUN_INFO .. CP2K_INPUT/FORCE_EVAL/DFT/PRINT/IAO_ANALYSIS/IAO_MOLDEN writing output... [ 33%] CP2K_INPUT/FORCE_EVAL/DFT/PRINT/IAO_ANALYSIS/IAO_MOLDEN/EACH .. CP2K_INPUT/FORCE_EVAL/DFT/PRINT/S_CSR_WRITE/EACH writing output... [ 34%] CP2K_INPUT/FORCE_EVAL/DFT/PRINT/TOT_DENSITY_CUBE .. CP2K_INPUT/FORCE_EVAL/DFT/REAL_TIME_PROPAGATION/PRINT/FIELD/EACH writing output... [ 35%] CP2K_INPUT/FORCE_EVAL/DFT/REAL_TIME_PROPAGATION/PRINT/PROGRAM_RUN_INFO .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/HF/LOAD_BALANCE/PRINT/EACH writing output... [ 36%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/HF/MEMORY .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/BECKE_ROUSSEL writing output... [ 37%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/BEEF .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_BALTIN writing output... [ 38%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_DK .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_XC_TH3 writing output... [ 39%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_XC_TH4 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_OPTPBE_VDW writing output... [ 40%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_OPTX .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAM_O3LYP writing output... [ 40%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_CAM_PBEH .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_WB97X_V writing output... [ 41%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_WC04 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_GL writing output... [ 42%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_GOMBAS .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_M05 writing output... [ 43%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_M05_2X .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_FT98 writing output... [ 44%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_GDME_0 .. CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_REVTPSS writing output... [ 45%] CP2K_INPUT/FORCE_EVAL/DFT/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_RLDA .. CP2K_INPUT/FORCE_EVAL/DFT/XAS/PRINT/CLS_FUNCTION_CUBES/EACH writing output... [ 46%] CP2K_INPUT/FORCE_EVAL/DFT/XAS/PRINT/FULL_RESTART .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL writing output... [ 47%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/BECKE88 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_K_ABSP2 writing output... [ 48%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_K_ABSP3 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_XC_OPWLYP_D writing output... [ 49%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_XC_PBE1W .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_X_NCAP writing output... [ 50%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/GGA_X_NCAPR .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_CAMH_B3LYP writing output... [ 50%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_CAMY_B3LYP .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_TUNED_CAM_B3LYP writing output... [ 51%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/HYB_GGA_XC_WB97 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/LDA_C_2D_PRM writing output... [ 52%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/LDA_C_BR78 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_C_CS writing output... [ 53%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_C_DLDF .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_BR89 writing output... [ 54%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_BR89_1 .. CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_REGTPSS writing output... [ 55%] CP2K_INPUT/FORCE_EVAL/DFT/XAS_TDP/KERNEL/XC_FUNCTIONAL/MGGA_X_REVM06_L .. CP2K_INPUT/FORCE_EVAL/DFT/XC/HFX_KERNEL writing output... [ 56%] CP2K_INPUT/FORCE_EVAL/DFT/XC/HFX_KERNEL/HFXLR .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_C_GAM writing output... [ 57%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_C_GAPC .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_K_GR writing output... [ 58%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_K_LC94 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_AIRY writing output... [ 59%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_AK13 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_PBE_MOL writing output... [ 60%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/GGA_X_PBE_R .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HJS_PBE writing output... [ 60%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_GGA_XC_HJS_PBE_SOL .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_LDA_XC_LDA0 writing output... [ 61%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_B0KCIS .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_OW_LYP writing output... [ 62%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/LDA_C_PK09 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_MN12_SX writing output... [ 63%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_C_MN15 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_11 writing output... [ 64%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_12 .. CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_TH writing output... [ 65%] CP2K_INPUT/FORCE_EVAL/DFT/XC/XC_FUNCTIONAL/MGGA_X_TLDA .. CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/BOND writing output... [ 66%] CP2K_INPUT/FORCE_EVAL/MM/FORCEFIELD/CHARGE .. CP2K_INPUT/FORCE_EVAL/MM/PRINT/FF_INFO writing output... [ 67%] CP2K_INPUT/FORCE_EVAL/MM/PRINT/FF_INFO/EACH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/PROJECTION/PRINT/COUPLINGS/EACH writing output... [ 68%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/ET_COUPLING/PROJECTION/PROGRAM_RUN_INFO .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION/RI writing output... [ 69%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/WF_CORRELATION/RI/OPT_RI_BASIS .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_PBEFE writing output... [ 70%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_C_PBEINT .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_THAKKAR writing output... [ 70%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_K_TKVLN .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_FD_LB94 writing output... [ 71%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_FD_REVLB94 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_VMT84_GE writing output... [ 72%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/GGA_X_VMT84_PBE .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_WPBESOL_WHS writing output... [ 73%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_WPBE_WHS .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_MGGA_XC_REVTPSSH writing output... [ 74%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/HYB_MGGA_XC_TPSS0 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_HOLE_T_C_LR writing output... [ 75%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/LDA_K_GDS08_WORKER .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_C_SCAN_RVV10 writing output... [ 76%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_C_SCAN_VV10 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_KTBM_GAP writing output... [ 77%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_FUNCTIONAL/MGGA_X_LTA .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_POTENTIAL writing output... [ 78%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/LINRES/EPR/PRINT/G_TENSOR/XC/XC_POTENTIAL/SAOP .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/RESP/PRINT/COORD_FIT_POINTS writing output... [ 79%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/RESP/PRINT/COORD_FIT_POINTS/EACH .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/WF_CORRELATION/INTEGRALS/ERI_MME/ERI_MME_INFO/EACH writing output... [ 80%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/WF_CORRELATION/INTEGRALS/INTERACTION_POTENTIAL .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_OP_PBE writing output... [ 80%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_C_OP_PW91 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_PEARSON writing output... [ 81%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_K_PERDEW .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_C09X writing output... [ 82%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_CAP .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_SFAT writing output... [ 83%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/GGA_X_SFAT_PBE .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_BLYP_EA writing output... [ 84%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_GGA_XC_LC_BOP .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_MPWKCIS1K writing output... [ 85%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/HYB_MGGA_XC_PBE1KCIS .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_VWN_1 writing output... [ 86%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/LDA_C_VWN_2 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_RMGGAC writing output... [ 87%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_C_RPPSCAN .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_24 writing output... [ 88%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/MGGA_X_KTBM_3 .. CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/TFW writing output... [ 89%] CP2K_INPUT/FORCE_EVAL/PROPERTIES/TDDFPT/XC/XC_FUNCTIONAL/TPSS .. CP2K_INPUT/FORCE_EVAL/QMMM/PERIODIC/MULTIPOLE writing output... [ 90%] CP2K_INPUT/FORCE_EVAL/QMMM/PERIODIC/MULTIPOLE/CHECK_SPLINE .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/ACID_HYDRONIUM_DISTANCE writing output... [ 90%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/ACID_HYDRONIUM_SHELL .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/DISTANCE_FROM_PATH/COLVAR/ANGLE_PLANE_PLANE writing output... [ 91%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/DISTANCE_FROM_PATH/COLVAR/ANGLE_PLANE_PLANE/PLANE .. CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/REACTION_PATH/COLVAR/ANGLE_PLANE_PLANE/PLANE writing output... [ 92%] CP2K_INPUT/FORCE_EVAL/SUBSYS/COLVAR/REACTION_PATH/COLVAR/ANGLE_PLANE_PLANE/POINT .. CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/KG_POTENTIAL writing output... [ 93%] CP2K_INPUT/FORCE_EVAL/SUBSYS/KIND/PAO_DESCRIPTOR .. CP2K_INPUT/GLOBAL/TIMINGS writing output... [ 94%] CP2K_INPUT/GLOBAL/TIMINGS/EACH .. CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/EXT_LAGRANGE_SS writing output... [ 95%] CP2K_INPUT/MOTION/FREE_ENERGY/METADYN/EXT_LAGRANGE_SS0 .. CP2K_INPUT/MOTION/MD/ADIABATIC_DYNAMICS/THERMOSTAT_FAST/NOSE/MASS writing output... [ 96%] CP2K_INPUT/MOTION/MD/ADIABATIC_DYNAMICS/THERMOSTAT_FAST/NOSE/VELOCITY .. CP2K_INPUT/MOTION/MD/REFTRAJ/PRINT/MSD_MOLECULE writing output... [ 97%] CP2K_INPUT/MOTION/MD/REFTRAJ/PRINT/MSD_MOLECULE/EACH .. CP2K_INPUT/MOTION/PINT/HELIUM/COORD writing output... [ 98%] CP2K_INPUT/MOTION/PINT/HELIUM/FORCE .. CP2K_INPUT/MOTION/PRINT/CORE_TRAJECTORY/EACH writing output... [ 99%] CP2K_INPUT/MOTION/PRINT/CORE_VELOCITIES .. CP2K_INPUT/OPTIMIZE_BASIS/FIT_KIND/DERIVED_BASIS_SETS writing output... [100%] CP2K_INPUT/OPTIMIZE_BASIS/OPTIMIZATION .. units generating indices... genindex done writing additional pages... search done copying images... [100%] _static/cp2k_manual_logo.png copying static files... done copying extra files... done dumping search index in English (code: en)... done dumping object inventory... done build succeeded. The HTML pages are in new. Summary: Manual generation works fine. Status: OK Removing intermediate container 33585aba3e49 ---> be5d1fd8eaa2 Step 45/46 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in f14b0cc1d5cd Removing intermediate container f14b0cc1d5cd ---> a0118f6c7d66 Step 46/46 : ENTRYPOINT [] ---> Running in 730667f47876 Removing intermediate container 730667f47876 ---> 828ee30f0729 Successfully built 828ee30f0729 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: 2023-06-12 21:12:59+00:00