StartDate: 2025-05-21 08:04:57+00:00 CpuId: 30x Intel Xeon W 2000 (Cascade Lake-W B1/L1/R1) {Skylake}, 14nm++ CommitSHA: 1c7524e86be8c19ed76b15e20b4ec4793fcd5028 CommitTime: 2025-05-19 21:03:49 +0200 CommitAuthor: Johann Potot. CommitSubject: Jvp gfn1 period (#4209) #################### Building Image cp2k-intel-ssmp #################### Dockerfile: /tools/docker/Dockerfile.test_intel-ssmp Build-Path: / Build-Args: GIT_COMMIT_SHA=1c7524e86be8c19ed76b15e20b4ec4793fcd5028 SPACK_CACHE=gs://cp2k-spack-cache 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 404.7MB Step 1/44 : FROM intel/hpckit:2024.2.1-0-devel-ubuntu22.04 2024.2.1-0-devel-ubuntu22.04: Pulling from intel/hpckit 9b857f539cb1: Already exists 339e75f6e7c9: Already exists d6dac3c4e114: Already exists d748b4e11265: Already exists dd608e284c1a: Already exists 963422b48254: Already exists 558ab9543bb6: Already exists 1b6e5e0744be: Already exists 272a1dd921df: Already exists Digest: sha256:78f286cdd1327d431bad0284475dde3c89cf7e882fe8b659cd5a590e87cc9cf6 Status: Downloaded newer image for intel/hpckit:2024.2.1-0-devel-ubuntu22.04 ---> 30418ebd0ce6 Step 2/44 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 91fea7a4f3ff Step 3/44 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> eb5110beb4c4 Step 4/44 : RUN ./install_requirements.sh ubuntu ---> Using cache ---> 02f12a88c25d Step 5/44 : RUN mkdir scripts ---> Using cache ---> bef631ffc9e6 Step 6/44 : 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 ---> 9fdb990cb0e9 Step 7/44 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> 376e1953abcd Step 8/44 : RUN ./install_cp2k_toolchain.sh --install-all --with-dbcsr=no --with-intelmpi --with-mkl --with-libsmeagol --with-libtorch=no --with-deepmd=no --dry-run ---> Running in 836535d9f373 MPI is detected and it appears to be Intel MPI You have chosen to use the Intel compiler, therefore the installation of the GNU compiler will be skipped. Compiling with 30 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container 836535d9f373 ---> 484099e6ebcd Step 9/44 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 580e993fc2fc Step 10/44 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in e6ee04206b0b ==================== Finding GCC from system paths ==================== path to gcc is /usr/bin/gcc path to g++ is /usr/bin/g++ path to gfortran is /usr/bin/gfortran GCC compiler version 11.4.0 found Found include directory /usr/include Step gcc took 0.00 seconds. ==================== Finding Intel compiler from system paths ==================== path to icx is /opt/intel/oneapi/compiler/2024.2/bin/icx path to icpx is /opt/intel/oneapi/compiler/2024.2/bin/icpx path to ifort is /opt/intel/oneapi/compiler/2024.2/bin/ifort CC is /opt/intel/oneapi/compiler/2024.2/bin/icx CXX is /opt/intel/oneapi/compiler/2024.2/bin/icpx FC is /opt/intel/oneapi/compiler/2024.2/bin/ifort Step intel took 0.00 seconds. Step amd took 0.00 seconds. ==================== Getting proc arch info using OpenBLAS tools ==================== wget --quiet https://www.cp2k.org/static/downloads/OpenBLAS-0.3.29.tar.gz -O OpenBLAS-0.3.29.tar.gz OpenBLAS-0.3.29.tar.gz: OK Checksum of OpenBLAS-0.3.29.tar.gz Ok ./f_check: 100: [: Illegal number: # mark_description OpenBLAS detected LIBCORE = skylakex OpenBLAS detected ARCH = x86_64 ==================== Installing CMake ==================== wget --quiet https://www.cp2k.org/static/downloads/cmake-3.31.7-linux-x86_64.sh -O cmake-3.31.7-linux-x86_64.sh cmake-3.31.7-linux-x86_64.sh: OK Checksum of cmake-3.31.7-linux-x86_64.sh Ok Installing from scratch into /opt/cp2k-toolchain/install/cmake-3.31.7 Step cmake took 5.00 seconds. ==================== Installing Ninja ==================== wget --quiet https://www.cp2k.org/static/downloads/ninja-v1.12.1.tar.gz -O ninja-v1.12.1.tar.gz ninja-v1.12.1.tar.gz: OK Checksum of ninja-v1.12.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/ninja-v1.12.1 Step ninja took 6.00 seconds. Removing intermediate container e6ee04206b0b ---> 51fa0222dc7a Step 11/44 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 3df9953f0260 Step 12/44 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 52ee86af91dc ==================== Finding Intel MPI from system paths ==================== path to mpiexec is /opt/intel/oneapi/mpi/2021.13/bin/mpiexec path to mpiicc is /opt/intel/oneapi/mpi/2021.13/bin/mpiicc path to mpiicpc is /opt/intel/oneapi/mpi/2021.13/bin/mpiicpc path to mpiifort is /opt/intel/oneapi/mpi/2021.13/bin/mpiifort Found lib directory /opt/intel/oneapi/mpi/2021.13/lib libmpi is found in ld search path libmpicxx is found in ld search path I_MPI_CXX is icpx I_MPI_CC is icx I_MPI_FC is ifort MPICXX is /opt/intel/oneapi/mpi/2021.13/bin/mpiicpc MPICC is /opt/intel/oneapi/mpi/2021.13/bin/mpiicc MPIFC is /opt/intel/oneapi/mpi/2021.13/bin/mpiifort Step intelmpi took 0.00 seconds. Removing intermediate container 52ee86af91dc ---> bdc676535f8a Step 13/44 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 4e9d06ff4bff Step 14/44 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 34cf63eee830 WARNING: (/opt/cp2k-toolchain/scripts/stage2/install_mkl.sh, line 23) MKL FFTW3 interface is present, but FFTW library is needed for FFTW-MPI wrappers. ==================== Finding MKL from system paths ==================== MKLROOT is found to be /opt/intel/oneapi/mkl/2024.2 libm is found in ld search path libdl is found in ld search path Step mkl took 0.00 seconds. ==================== Installing GMP ==================== wget --quiet https://www.cp2k.org/static/downloads/gmp-6.3.0.tar.gz -O gmp-6.3.0.tar.gz gmp-6.3.0.tar.gz: OK Checksum of gmp-6.3.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gmp-6.3.0 Step gmp took 36.00 seconds. Removing intermediate container 34cf63eee830 ---> 2a17f618046f Step 15/44 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 5852a2e95033 Step 16/44 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in e30e4c9dce7d ==================== Installing FFTW ==================== wget --quiet https://www.cp2k.org/static/downloads/fftw-3.3.10.tar.gz -O fftw-3.3.10.tar.gz fftw-3.3.10.tar.gz: OK Checksum of fftw-3.3.10.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/fftw-3.3.10 Step fftw took 66.00 seconds. ==================== Installing LIBINT ==================== wget --quiet https://www.cp2k.org/static/downloads/libint-v2.6.0-cp2k-lmax-5.tgz -O libint-v2.6.0-cp2k-lmax-5.tgz libint-v2.6.0-cp2k-lmax-5.tgz: OK Checksum of libint-v2.6.0-cp2k-lmax-5.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5 Step libint took 386.00 seconds. ==================== Installing LIBXC ==================== wget --quiet https://www.cp2k.org/static/downloads/libxc-7.0.0.tar.bz2 -O libxc-7.0.0.tar.bz2 libxc-7.0.0.tar.bz2: OK Checksum of libxc-7.0.0.tar.bz2 Ok Installing from scratch into /opt/cp2k-toolchain/install/libxc-7.0.0 Step libxc took 68.00 seconds. ==================== Installing GreenX ==================== wget --quiet https://www.cp2k.org/static/downloads/greenX-2.2.tar.gz -O greenX-2.2.tar.gz greenX-2.2.tar.gz: OK Checksum of greenX-2.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/greenX-2.2 Step greenx took 13.00 seconds. ==================== Using libgrpp ==================== Step libgrpp took 0.00 seconds. Removing intermediate container e30e4c9dce7d ---> 1636d95c1572 Step 17/44 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> 55a51d5bee0b Step 18/44 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 75187734c0ec ==================== Installing Libxsmm ==================== wget --quiet https://www.cp2k.org/static/downloads/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz -O libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz: OK Checksum of libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec Step libxsmm took 17.00 seconds. Step scalapack took 0.00 seconds. ==================== Installing COSMA ==================== wget --quiet https://www.cp2k.org/static/downloads/COSMA-v2.7.0.tar.gz -O COSMA-v2.7.0.tar.gz COSMA-v2.7.0.tar.gz: OK Checksum of COSMA-v2.7.0.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/COSTA-v2.2.2.tar.gz -O COSTA-v2.2.2.tar.gz COSTA-v2.2.2.tar.gz: OK Checksum of COSTA-v2.2.2.tar.gz Ok wget --quiet https://www.cp2k.org/static/downloads/Tiled-MM-v2.3.1.tar.gz -O Tiled-MM-v2.3.1.tar.gz Tiled-MM-v2.3.1.tar.gz: OK Checksum of Tiled-MM-v2.3.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/COSMA-2.7.0 Step cosma took 44.00 seconds. Removing intermediate container 75187734c0ec ---> 81c8cc1f4d44 Step 19/44 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> cd3abd723c7d Step 20/44 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in d0628fd6d4c7 ==================== Installing ELPA ==================== wget --quiet https://www.cp2k.org/static/downloads/elpa-2025.01.001.tar.gz -O elpa-2025.01.001.tar.gz elpa-2025.01.001.tar.gz: OK Checksum of elpa-2025.01.001.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/elpa-2025.01.001/cpu Step elpa took 351.00 seconds. Removing intermediate container d0628fd6d4c7 ---> 98159e0ac561 Step 21/44 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> 442f0ce92535 Step 22/44 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in ce9770c933a8 ==================== Installing GSL ==================== wget --quiet https://www.cp2k.org/static/downloads/gsl-2.8.tar.gz -O gsl-2.8.tar.gz gsl-2.8.tar.gz: OK Checksum of gsl-2.8.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/gsl-2.8 Step gsl took 62.00 seconds. ==================== Installing PLUMED ==================== wget --quiet https://www.cp2k.org/static/downloads/plumed-src-2.9.2.tgz -O plumed-src-2.9.2.tgz plumed-src-2.9.2.tgz: OK Checksum of plumed-src-2.9.2.tgz Ok Installing from scratch into /opt/cp2k-toolchain/install/plumed-2.9.2 Step plumed took 95.00 seconds. Step libtorch took 0.00 seconds. Step deepmd took 0.00 seconds. ==================== Installing Ace ======================= wget --quiet https://github.com/ICAMS/lammps-user-pace/archive/refs/tags/v.2023.11.25.fix2.tar.gz -O lammps-user-pace-v.2023.11.25.fix2.tar.gz lammps-user-pace-v.2023.11.25.fix2.tar.gz: OK Checksum of lammps-user-pace-v.2023.11.25.fix2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2 Step ace took 18.00 seconds. Removing intermediate container ce9770c933a8 ---> 8513e872195c Step 23/44 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> 59b0dae0bf6b Step 24/44 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in 11e34bf2714d ==================== Installing hdf5 ==================== wget --quiet https://www.cp2k.org/static/downloads/hdf5-1.14.5.tar.gz -O hdf5-1.14.5.tar.gz hdf5-1.14.5.tar.gz: OK Checksum of hdf5-1.14.5.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/hdf5-1.14.5 Step hdf5 took 86.00 seconds. ==================== Installing libvdwxc ==================== wget --quiet https://www.cp2k.org/static/downloads/libvdwxc-0.4.0.tar.gz -O libvdwxc-0.4.0.tar.gz libvdwxc-0.4.0.tar.gz: OK Checksum of libvdwxc-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvdwxc-0.4.0 Step libvdwxc took 23.00 seconds. ==================== Installing Spglib ==================== wget --quiet https://www.cp2k.org/static/downloads/spglib-2.5.0.tar.gz -O spglib-2.5.0.tar.gz spglib-2.5.0.tar.gz: OK Checksum of spglib-2.5.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/spglib-2.5.0 Step spglib took 3.00 seconds. ==================== Installing libvori ==================== wget --quiet https://www.cp2k.org/static/downloads/libvori-220621.tar.gz -O libvori-220621.tar.gz libvori-220621.tar.gz: OK Checksum of libvori-220621.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libvori-220621 Step libvori took 16.00 seconds. ==================== Installing libsmeagol ==================== wget --quiet https://www.cp2k.org/static/downloads/libsmeagol-1.2.tar.gz -O libsmeagol-1.2.tar.gz libsmeagol-1.2.tar.gz: OK Checksum of libsmeagol-1.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/libsmeagol-1.2 ifort: remark #10448: Intel(R) Fortran Compiler Classic (ifort) is now deprecated and will be discontinued late 2024. Intel recommends that customers transition now to using the LLVM-based Intel(R) Fortran Compiler (ifx) for continued Windows* and Linux* support, new language support, new language features, and optimizations. Use '-diag-disable=10448' to disable this message. Step libsmeagol took 33.00 seconds. Removing intermediate container 11e34bf2714d ---> ce4cdb5cae0a Step 25/44 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 398e39d25848 Step 26/44 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in 2889b64011be ==================== Installing pugixml ==================== wget --quiet https://www.cp2k.org/static/downloads/pugixml-1.14.tar.gz -O pugixml-1.14.tar.gz pugixml-1.14.tar.gz: OK Checksum of pugixml-1.14.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/pugixml-1.14 Step pugixml took 6.00 seconds. ==================== Installing SpFFT ==================== wget --quiet https://www.cp2k.org/static/downloads/SpFFT-1.1.0.tar.gz -O SpFFT-1.1.0.tar.gz SpFFT-1.1.0.tar.gz: OK Checksum of SpFFT-1.1.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpFFT-1.1.0 Step spfft took 6.00 seconds. ==================== Installing SpLA ==================== wget --quiet https://www.cp2k.org/static/downloads/SpLA-1.6.1.tar.gz -O SpLA-1.6.1.tar.gz SpLA-1.6.1.tar.gz: OK Checksum of SpLA-1.6.1.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/SpLA-1.6.1 Step spla took 7.00 seconds. ==================== Installing SIRIUS ==================== wget --quiet https://www.cp2k.org/static/downloads/SIRIUS-7.7.0.tar.gz -O SIRIUS-7.7.0.tar.gz SIRIUS-7.7.0.tar.gz: OK Checksum of SIRIUS-7.7.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/sirius-7.7.0 patching file src/core/memory.hpp Step sirius took 170.00 seconds. Step dftd4 took 0.00 seconds. ==================== Installing TREXIO ==================== Installing from scratch into /opt/cp2k-toolchain/install/trexio-2.5.0 wget --quiet https://www.cp2k.org/static/downloads/trexio-2.5.0.tar.gz -O trexio-2.5.0.tar.gz trexio-2.5.0.tar.gz: OK Checksum of trexio-2.5.0.tar.gz Ok Step trexio took 31.00 seconds. ==================== Installing tblite ==================== wget --quiet https://www.cp2k.org/static/downloads/tblite-0.4.0.tar.gz -O tblite-0.4.0.tar.gz tblite-0.4.0.tar.gz: OK Checksum of tblite-0.4.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/tblite-0.4.0 Step tblite took 39.00 seconds. Removing intermediate container 2889b64011be ---> 7aac66f5b83d Step 27/44 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> ef39f1186707 Step 28/44 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 288b1e3096b3 Step DBCSR took 0.00 seconds. Removing intermediate container 288b1e3096b3 ---> 0f4ebad6bd01 Step 29/44 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> a6ecd0412e4b Step 30/44 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 13804dd14daf ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local.psmp Wrote /opt/cp2k-toolchain/install/arch/local.pdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 30 ARCH=local VERSION="ssmp sdbg psmp pdbg" arch files for GPU enabled CUDA versions are named "local_cuda.*" arch files for GPU enabled HIP versions are named "local_hip.*" arch files for OpenCL (GPU) versions are named "local_opencl.*" arch files for coverage versions are named "local_coverage.*" Note that these pre-built arch files are for the GNU compiler, users have to adapt them for other compilers. It is possible to use the provided CP2K arch files as guidance. Removing intermediate container 13804dd14daf ---> d6a29b59c29f Step 31/44 : WORKDIR /opt/cp2k ---> Running in 04a4f260c084 Removing intermediate container 04a4f260c084 ---> a663f35b3787 Step 32/44 : COPY ./Makefile . ---> cc7d49a7c4d4 Step 33/44 : COPY ./src ./src ---> aab36dea2eb5 Step 34/44 : COPY ./exts ./exts ---> 276b910c7715 Step 35/44 : COPY ./tools/build_utils ./tools/build_utils ---> 0f2694c8156f Step 36/44 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.ssmp ./arch/" ---> Running in 82d535dd84ab './arch/local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' Removing intermediate container 82d535dd84ab ---> 426f9ab8b8ba Step 37/44 : COPY ./data ./data ---> 04b691112a5d Step 38/44 : COPY ./tests ./tests ---> 57598209b49d Step 39/44 : COPY ./tools/regtesting ./tools/regtesting ---> c97e06855f6c Step 40/44 : ARG TESTOPTS="--mpiexec mpiexec" ---> Running in 5fe9289dc367 Removing intermediate container 5fe9289dc367 ---> eac68d52ea88 Step 41/44 : COPY ./tools/docker/scripts/test_regtest.sh ./ ---> aba7d2edb3e1 Step 42/44 : RUN /bin/bash -o pipefail -c " TESTOPTS='${TESTOPTS}' ./test_regtest.sh 'local' 'ssmp' |& tee report.log && rm -rf regtesting" ---> Running in 2fea3cc046e2 Compiling cp2k... failed. /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:43 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_loc_states.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_loc_states.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/bse_print.F bse_print.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/localization_tb.F localization_tb.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:44 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"bse_print.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' bse_print.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:44 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"localization_tb.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' localization_tb.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_linres_atom_current.F qs_linres_atom_current.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_linres_epr_ownutils.F qs_linres_epr_ownutils.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_linres_nmr_shift.F qs_linres_nmr_shift.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:45 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_linres_atom_current.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_linres_atom_current.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:45 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_linres_epr_ownutils.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_linres_epr_ownutils.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:45 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_linres_nmr_shift.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_linres_nmr_shift.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/bse_full_diag.F bse_full_diag.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_tddfpt2_properties.F qs_tddfpt2_properties.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:46 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"bse_full_diag.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' bse_full_diag.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:46 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_tddfpt2_properties.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_tddfpt2_properties.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/bse_main.F bse_main.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:47 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"bse_main.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' bse_main.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/hfx_admm_utils.F hfx_admm_utils.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:50 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"hfx_admm_utils.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' hfx_admm_utils.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_ks_utils.F qs_ks_utils.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/rtp_admm_methods.F rtp_admm_methods.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/ed_analysis.F ed_analysis.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_tddfpt2_operators.F qs_tddfpt2_operators.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:54 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_ks_utils.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_ks_utils.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:54 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"rtp_admm_methods.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' rtp_admm_methods.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:54 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"ed_analysis.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' ed_analysis.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:54 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_tddfpt2_operators.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_tddfpt2_operators.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_tddfpt2_fhxc.F qs_tddfpt2_fhxc.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:56 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_tddfpt2_fhxc.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_tddfpt2_fhxc.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_ks_methods.F qs_ks_methods.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:39:58 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_ks_methods.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_ks_methods.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_linres_current.F qs_linres_current.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:00 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_linres_current.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_linres_current.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_basis_gradient.F qs_basis_gradient.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/almo_scf_qs.F almo_scf_qs.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_energy_init.F qs_energy_init.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_scf_diagonalization.F qs_scf_diagonalization.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_electric_field_gradient.F qs_electric_field_gradient.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_local_properties.F qs_local_properties.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_scf_post_se.F qs_scf_post_se.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_basis_gradient.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_basis_gradient.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_ks_reference.F qs_ks_reference.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_p_env_methods.F qs_p_env_methods.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"almo_scf_qs.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' almo_scf_qs.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_energy_init.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_energy_init.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_linres_epr_nablavks.F qs_linres_epr_nablavks.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_scf_diagonalization.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_scf_diagonalization.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/xas_tdp_correction.F xas_tdp_correction.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_electric_field_gradient.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_electric_field_gradient.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_local_properties.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_local_properties.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_scf_post_se.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_scf_post_se.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_ks_reference.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_ks_reference.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_p_env_methods.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_p_env_methods.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_linres_epr_nablavks.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_linres_epr_nablavks.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:01 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"xas_tdp_correction.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' xas_tdp_correction.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/hfx_exx.F hfx_exx.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_tddfpt2_forces.F qs_tddfpt2_forces.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:03 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"hfx_exx.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' hfx_exx.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/optbas_fenv_manipulation.F optbas_fenv_manipulation.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:03 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_tddfpt2_forces.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_tddfpt2_forces.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:03 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"optbas_fenv_manipulation.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' optbas_fenv_manipulation.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_outer_scf.F qs_outer_scf.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:03 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_outer_scf.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_outer_scf.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_linres_kernel.F qs_linres_kernel.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_2nd_kernel_ao.F qs_2nd_kernel_ao.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:04 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_linres_kernel.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_linres_kernel.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:04 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_2nd_kernel_ao.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_2nd_kernel_ao.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_mom_methods.F qs_mom_methods.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:04 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_mom_methods.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_mom_methods.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/rpa_rse.F rpa_rse.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:05 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"rpa_rse.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' rpa_rse.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/almo_scf_optimizer.F almo_scf_optimizer.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/mp2_cphf.F mp2_cphf.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:05 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"almo_scf_optimizer.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' almo_scf_optimizer.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:05 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"mp2_cphf.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' mp2_cphf.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_environment_methods.F qs_environment_methods.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_scf_loop_utils.F qs_scf_loop_utils.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:06 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_environment_methods.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_environment_methods.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:06 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_scf_loop_utils.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_scf_loop_utils.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/ec_orth_solver.F ec_orth_solver.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/qs_linres_methods.F qs_linres_methods.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:06 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"ec_orth_solver.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' ec_orth_solver.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:06 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"qs_linres_methods.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' qs_linres_methods.F90 /opt/cp2k/tools/build_utils/fypp -n --line-marker-format=gfortran5 /opt/cp2k/src/transport.F transport.F90 /opt/intel/oneapi/compiler/2024.2/bin/ifort -c -fPIC -fp-model=precise -g -qopenmp -traceback -xHost -O2 -funroll-loops -m64 -I/opt/intel/oneapi/mkl/2024.2/include -I'/opt/cp2k-toolchain/install/gmp-6.3.0/include' -I'/opt/cp2k-toolchain/install/fftw-3.3.10/include' -I'/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include' -I'/opt/cp2k-toolchain/install/libxc-7.0.0/include' -I'/opt/cp2k-toolchain/install/greenX-2.2/include/modules' -I'/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include' -I'/opt/cp2k-toolchain/install/COSMA-2.7.0/include' -I'/opt/cp2k-toolchain/install/gsl-2.8/include' -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -I/opt/cp2k-toolchain/install/hdf5-1.14.5/include -I/opt/cp2k-toolchain/install/spglib-2.5.0/include -I'/opt/cp2k-toolchain/install/pugixml-1.14/include' -I'/opt/cp2k-toolchain/install/SpFFT-1.1.0/include' -I'/opt/cp2k-toolchain/install/SpLA-1.6.1/include/spla' -I/opt/cp2k-toolchain/install/trexio-2.5.0/include -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/toml-f/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/mctc-lib/modules' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/s-dftd3/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/Intel-2021.1.0.20240703' -I'/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/Intel-2021.1.0.20240703' -D__LIBXSMM -D__MKL -D__FFTW3 -D__FFTW3 -D__LIBINT -D__LIBXC -D__GREENX -D__LIBGRPP -D__ACE -I'/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include' -D__HDF5 -D__SPGLIB -D__LIBVORI -D__TREXIO -D__TBLITE -D__DFTD4 -diag-disable=8291 -diag-disable=8293 -fpp -fpscomp logicals -free -diag-disable=10448 -I/opt/intel/oneapi/2024.1/opt/compiler/include/intel64 -D__COMPILE_ARCH="\"local\"" -D__COMPILE_DATE="\"Wed May 21 08:40:06 UTC 2025\"" -D__COMPILE_HOST="\"2fea3cc046e2\"" -D__COMPILE_REVISION="\"unknown revision\"" -D__DATA_DIR="\"/opt/cp2k/data\"" -D__SHORT_FILE__="\"transport.F\"" -I'/opt/cp2k/src/' -I'/opt/cp2k/obj/local/ssmp/exts/dbcsr' transport.F90 /opt/cp2k/src/ec_orth_solver.F(109): error #6645: The name of the module procedure conflicts with a name in the encompassing scoping unit. [PRECONDITIONER] SUBROUTINE preconditioner(qs_env, matrix_ks, matrix_p, matrix_rhs, & --------------^ /opt/cp2k/src/ec_orth_solver.F(561): error #6450: This name has already been used as an external module name. [PRECONDITIONER] CALL preconditioner(qs_env=qs_env, & --------------^ /opt/cp2k/src/ec_orth_solver.F(760): error #6450: This name has already been used as an external module name. [PRECONDITIONER] CALL preconditioner(qs_env=qs_env, & -----------------^ compilation aborted for ec_orth_solver.F90 (code 1) make[3]: *** [/opt/cp2k/Makefile:517: ec_orth_solver.o] Error 1 make[3]: *** Waiting for unfinished jobs.... make[2]: *** [/opt/cp2k/Makefile:148: all] Error 2 make[1]: *** [/opt/cp2k/Makefile:130: ssmp] Error 2 make: *** [Makefile:125: all] Error 2 Summary: Compilation failed. Status: FAILED Removing intermediate container 2fea3cc046e2 ---> e02ce49132ea Step 43/44 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in bc112aa793da Removing intermediate container bc112aa793da ---> b8ca7fd3534c Step 44/44 : ENTRYPOINT [] ---> Running in d07cef18065b Removing intermediate container d07cef18065b ---> 792081d7963b [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 792081d7963b Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-intel-ssmp:master Pushing new image... done. #################### Running Image cp2k-intel-ssmp #################### Uploading artifacts... done EndDate: 2025-05-21 08:42:12+00:00