StartDate: 2025-06-19 06:04:19+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 3ec2d5fa32e5e419b3c4260c5ec35f9554ef57e8 CommitTime: 2025-06-19 07:53:44 +0200 CommitAuthor: Matthias Krack CommitSubject: Retrieve git commit SHA before script (#4254) #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=3ec2d5fa32e5e419b3c4260c5ec35f9554ef57e8 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 1/41 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu d9d352c11bbd: Pulling fs layer d9d352c11bbd: Verifying Checksum d9d352c11bbd: Download complete d9d352c11bbd: Pull complete Digest: sha256:b59d21599a2b151e23eea5f6602f4af4d7d31c4e236d22bf0b62b86d2e386b8f Status: Downloaded newer image for ubuntu:24.04 ---> bf16bdcff9c9 Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 1c7a82df09bf Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 2da4cf8efbed Step 4/41 : RUN ./install_requirements.sh ubuntu:24.04 ---> Using cache ---> 0e7951248e58 Step 5/41 : RUN mkdir scripts ---> Using cache ---> 5d55d280aa28 Step 6/41 : 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 ---> 6cb67fe83d4f Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> ddb1988d9893 Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=no --with-dbcsr --with-gcc=system --dry-run ---> Running in 5cae464e122d WARNING: (./install_cp2k_toolchain.sh, line 371) No MPI installation detected (ignore this message in Cray Linux Environment or when MPI installation was requested). Not using MPI, so ScaLAPACK is disabled. Not using MPI, so ELPA is disabled. Not using MPI, so PLUMED is disabled. Not using MPI, so libsmeagol is disabled. Not using MPI, so SIRIUS is disabled Not using MPI, so SpFFT is disabled Not using MPI, so SpLA is disabled Not using MPI, so COSMA is disabled Compiling with 32 processes for target native. Wrote only configuration files (--dry-run). Removing intermediate container 5cae464e122d ---> 8b7ac251c181 Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> 1fd356f82c8b Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Running in 3b727008535b ==================== 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 13.3.0 found Found include directory /usr/include Step gcc took 0.00 seconds. 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 /usr/bin/ld: warning: /tmp/ccqhWYwP.o: missing .note.GNU-stack section implies executable stack /usr/bin/ld: NOTE: This behaviour is deprecated and will be removed in a future version of the linker OpenBLAS detected LIBCORE = zen 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 4.00 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 8.00 seconds. Removing intermediate container 3b727008535b ---> 692cf078ad3f Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> 56fba76e54c3 Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Running in 6791a01b0c9a Removing intermediate container 6791a01b0c9a ---> 38edb4645a9e Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> 25218324f9d7 Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Running in 90004203fbd9 ==================== Installing OpenBLAS ==================== 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 Installing from scratch into /opt/cp2k-toolchain/install/openblas-0.3.29 Installing OpenBLAS library for target ZEN Step openblas took 170.00 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 26.00 seconds. Removing intermediate container 90004203fbd9 ---> c3ab458dbf3f Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> 72527fd7d86e Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Running in 88475d16be1d ==================== 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 60.00 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 875.00 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 674.00 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 7.00 seconds. ==================== Using libgrpp ==================== Step libgrpp took 0.00 seconds. Removing intermediate container 88475d16be1d ---> 6c232d43947d Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> feed76774819 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Running in 1f009f5028e5 ==================== 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 14.00 seconds. Step scalapack took 0.00 seconds. Step cosma took 0.00 seconds. Removing intermediate container 1f009f5028e5 ---> afc474e03400 Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> a0fbf6a13dbc Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Running in 895281b4cc0f WARNING: (./scripts/stage5/install_elpa.sh, line 31) MPI is disabled, skipping ELPA installation Removing intermediate container 895281b4cc0f ---> ae041384c116 Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> d5aa9c095010 Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Running in c65d88ff5d52 ==================== 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 47.00 seconds. WARNING: (./scripts/stage6/install_plumed.sh, line 29) MPI is disabled, skipping PLUMED installation ==================== Installing libtorch ==================== wget --quiet https://www.cp2k.org/static/downloads/libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip -O libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip: OK Checksum of libtorch-cxx11-abi-shared-with-deps-2.7.1+cpu.zip Ok Installing from scratch into /opt/cp2k-toolchain/install/libtorch-2.7.1 Step libtorch took 13.00 seconds. ==================== Installing DeePMD ==================== wget --quiet https://www.cp2k.org/static/downloads/deepmd-kit-3.0.2.tar.gz -O deepmd-kit-3.0.2.tar.gz deepmd-kit-3.0.2.tar.gz: OK Checksum of deepmd-kit-3.0.2.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/deepmd-kit-3.0.2 Step deepmd took 125.00 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 20.00 seconds. Removing intermediate container c65d88ff5d52 ---> 33a17b7471ff Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> e85d6c41d777 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Running in d4d7b8190494 ==================== 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 74.00 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 9.00 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. WARNING: (./scripts/stage7/install_libsmeagol.sh, line 27) MPI is disabled, skipping libsmeagol installation Removing intermediate container d4d7b8190494 ---> 82dc4af396f6 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> 5e15335c1829 Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Running in c1b52f6e54a5 Step pugixml took 0.00 seconds. Step spfft took 0.00 seconds. Step spla took 0.00 seconds. WARNING: (./scripts/stage8/install_sirius.sh, line 19) MPI is disabled, skipping sirius installation 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 24.00 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 23.00 seconds. Removing intermediate container c1b52f6e54a5 ---> 04885b492eac Step 27/41 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> 2f7388027f7b Step 28/41 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Running in 578e1756d42e ==================== Installing DBCSR ==================== wget --quiet https://github.com/cp2k/dbcsr/releases/download/v2.8.0/dbcsr-2.8.0.tar.gz -O dbcsr-2.8.0.tar.gz dbcsr-2.8.0.tar.gz: OK Checksum of dbcsr-2.8.0.tar.gz Ok Installing from scratch into /opt/cp2k-toolchain/install/dbcsr-2.8.0 Step DBCSR took 35.00 seconds. Removing intermediate container 578e1756d42e ---> 55dc8fca989f Step 29/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> 8dadfdcba961 Step 30/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Running in 084ff2f4568d ==================== generating arch files ==================== arch files can be found in the /opt/cp2k-toolchain/install/arch subdirectory Wrote /opt/cp2k-toolchain/install/arch/local.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_static.ssmp Wrote /opt/cp2k-toolchain/install/arch/local.sdbg Wrote /opt/cp2k-toolchain/install/arch/local_asan.ssmp Wrote /opt/cp2k-toolchain/install/arch/local_coverage.sdbg ========================== usage ========================= Done! Now copy: cp /opt/cp2k-toolchain/install/arch/* to the cp2k/arch/ directory To use the installed tools and libraries and cp2k version compiled with it you will first need to execute at the prompt: source /opt/cp2k-toolchain/install/setup To build CP2K you should change directory: cd cp2k/ make -j 32 ARCH=local VERSION="ssmp sdbg" 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 084ff2f4568d ---> 85822890d155 Step 31/41 : WORKDIR /opt/cp2k ---> Running in 7b7c35abddb4 Removing intermediate container 7b7c35abddb4 ---> d9a979291a50 Step 32/41 : COPY ./src ./src ---> ca8b00949105 Step 33/41 : COPY ./data ./data ---> f93c62d9cb48 Step 34/41 : COPY ./tests ./tests ---> ec587046bc84 Step 35/41 : COPY ./tools/build_utils ./tools/build_utils ---> 8fbba6db0ac2 Step 36/41 : COPY ./cmake ./cmake ---> 77cbe9ee630f Step 37/41 : COPY ./CMakeLists.txt . ---> 968a1d2576b3 Step 38/41 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_i-pi.sh ./ ---> 0e26be8626eb Step 39/41 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in 72e6b1e0a58d ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter fatal: not a git repository (or any of the parent directories): .git -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.29 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.29/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.5") found components: C Fortran -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so -- mctc-lib: Find installed package -- multicharge: Find installed package -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so;-lm;-ldl -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Torch setting CMAKE_CXX_STANDARD to 17 -- Checking for module 'trexio' -- Found trexio, version 2.5.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.5/include -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.29/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.29/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.29/lib/libopenblas.so - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - Spglib - include directories: /opt/cp2k-toolchain/install/spglib-2.5.0/include - LibTorch - extra CXX flags: -D_GLIBCXX_USE_CXX11_ABI=1 - include directories: /opt/cp2k-toolchain/install/libtorch-2.7.1/include;/opt/cp2k-toolchain/install/libtorch-2.7.1/include/torch/csrc/api/include - libraries: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so - HDF5 - version: 1.14.5 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.5/include - libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: :libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;:libxsmmf.a;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.4.0/include;/opt/cp2k-toolchain/install/tblite-0.4.0/include/dftd4/GNU-13.3.0 - libraries : - DeePMD - ACE - include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include - libraries: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.4.0/include;/opt/cp2k-toolchain/install/tblite-0.4.0/include/tblite/GNU-13.3.0 - tblite libraries : - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - Libvori - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - GRPP - TREXIO - include directories: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.5/include - libraries: /opt/cp2k-toolchain/install/trexio-2.5.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-1.14.5/lib/libhdf5.so - GreenX - include directories: /opt/cp2k-toolchain/install/greenX-2.2/include/modules - libraries: /opt/cp2k-toolchain/install/greenX-2.2/lib/libGXCommon.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_minimax.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - PEXSI - SIRIUS - LibSMEAGOL - COSMA - SpLA - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py /opt/cp2k/build/bin ssmp -- Configuring done (5.3s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15455 files and directories currently installed.) Preparing to unpack .../00-python3.12-dev_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking python3.12-dev (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Preparing to unpack .../01-libpython3.12-dev_3.12.3-1ubuntu0.6_amd64.deb ... Unpacking libpython3.12-dev:amd64 (3.12.3-1ubuntu0.6) over (3.12.3-1ubuntu0.5) ... Preparing to unpack .../02-libpython3.12t64_3.12.3-1ubuntu0.6_amd64.deb ... 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Setting up python3-venv (3.12.3-0ubuntu2) ... Setting up python3.12-dev (3.12.3-1ubuntu0.6) ... Processing triggers for libc-bin (2.39-0ubuntu8.4) ... ========== Installing i-Pi ========== ========== Running i-Pi Tests ========== DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-06-19 06:53:18.398 ***** ** *** *** ** PROGRAM STARTED ON 72e6b1e0a58d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 15578 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 CP2K| version string: CP2K version 2025.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp ace deepmd xsmm spglib libdftd4 CP2K| mctc-lib tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-06-19 06:46:08 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/share/cp2k/data CP2K| Input file name ../in.cp2k GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../basis/GTH_BASIS_SETS GLOBAL| Potential file name ../../basis/GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O GLOBAL| Run type DRIVER GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907596 131907596 131907596 131907596 MEMORY| MemFree 70401900 70401900 70401900 70401900 MEMORY| Buffers 478600 478600 478600 478600 MEMORY| Cached 55302172 55302172 55302172 55302172 MEMORY| Slab 3177924 3177924 3177924 3177924 MEMORY| SReclaimable 2785360 2785360 2785360 2785360 MEMORY| MemLikelyFree 128968032 128968032 128968032 128968032 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2025) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: localhost 21340 F @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.32892337 -15.4822254377 -1.55E+01 2 OT DIIS 0.15E+00 0.0 0.39486127 -16.1247656715 -6.43E-01 3 OT DIIS 0.15E+00 0.0 0.24244684 -16.8124428592 -6.88E-01 4 OT DIIS 0.15E+00 0.0 0.16957469 -16.9303009851 -1.18E-01 5 OT DIIS 0.15E+00 0.0 0.29475415 -16.9473363785 -1.70E-02 6 OT DIIS 0.15E+00 0.0 0.14087870 -17.0945521394 -1.47E-01 7 OT DIIS 0.15E+00 0.0 0.07722276 -17.1214695120 -2.69E-02 8 OT DIIS 0.15E+00 0.0 0.07715980 -17.1237733474 -2.30E-03 9 OT DIIS 0.15E+00 0.0 0.03703268 -17.1356684897 -1.19E-02 10 OT DIIS 0.15E+00 0.0 0.01161628 -17.1383070740 -2.64E-03 11 OT DIIS 0.15E+00 0.0 0.00513907 -17.1386959255 -3.89E-04 12 OT DIIS 0.15E+00 0.0 0.00082925 -17.1387469207 -5.10E-05 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999991042 0.0000008958 Core density on regular grids: 8.0000000752 0.0000000752 Total charge density on r-space grids: 0.0000009710 Total charge density g-space grids: 0.0000009710 Overlap energy of the core charge distribution: 0.00000008696889 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00586552084394 Hartree energy: 17.86025730667648 Exchange-correlation energy: -4.17197928931150 Total energy: -17.13874692073703 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.138750708360863 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00396012 -17.1377616213 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00150340 -17.1379085161 -1.47E-04 3 OT DIIS 0.15E+00 0.0 0.00038613 -17.1379329032 -2.44E-05 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999991639 0.0000008361 Core density on regular grids: 8.0000000381 0.0000000381 Total charge density on r-space grids: 0.0000008742 Total charge density g-space grids: 0.0000008742 Overlap energy of the core charge distribution: 0.00000010101120 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00919301162570 Hartree energy: 17.85834051072413 Exchange-correlation energy: -4.17257598066299 Total energy: -17.13793290321680 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.137933646773774 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00126969 -17.1363349853 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00061004 -17.1363465162 -1.15E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992087 0.0000007913 Core density on regular grids: 8.0000000017 0.0000000017 Total charge density on r-space grids: 0.0000007930 Total charge density g-space grids: 0.0000007930 Overlap energy of the core charge distribution: 0.00000012254491 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00549662107135 Hartree energy: 17.86204484265411 Exchange-correlation energy: -4.17099755651432 Total energy: -17.13634651615879 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.136348634386962 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00264323 -17.1348051113 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00120043 -17.1348580616 -5.30E-05 3 OT DIIS 0.15E+00 0.0 0.00055517 -17.1348666610 -8.60E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992422 0.0000007578 Core density on regular grids: 7.9999999987 -0.0000000013 Total charge density on r-space grids: 0.0000007565 Total charge density g-space grids: 0.0000007565 Overlap energy of the core charge distribution: 0.00000010950432 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.99330584475685 Hartree energy: 17.87073323479613 Exchange-correlation energy: -4.16601530415410 Total energy: -17.13486666101165 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.134868928847261 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00133441 -17.1333606868 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00050813 -17.1333775033 -1.68E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992630 0.0000007370 Core density on regular grids: 8.0000000108 0.0000000108 Total charge density on r-space grids: 0.0000007478 Total charge density g-space grids: 0.0000007478 Overlap energy of the core charge distribution: 0.00000008939780 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.96581237786340 Hartree energy: 17.89185897138743 Exchange-correlation energy: -4.15815839601993 Total energy: -17.13337750328614 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133380399481208 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00089478 -17.1316315674 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992793 0.0000007207 Core density on regular grids: 8.0000000048 0.0000000048 Total charge density on r-space grids: 0.0000007254 Total charge density g-space grids: 0.0000007254 Overlap energy of the core charge distribution: 0.00000006471645 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93950478167720 Hartree energy: 17.91170154127656 Exchange-correlation energy: -4.14994740913091 Total energy: -17.13163156737554 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.131638865310137 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00205316 -17.1303504756 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106585 -17.1303779972 -2.75E-05 3 OT DIIS 0.15E+00 0.0 0.00040818 -17.1303837513 -5.75E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992972 0.0000007028 Core density on regular grids: 8.0000000134 0.0000000134 Total charge density on r-space grids: 0.0000007162 Total charge density g-space grids: 0.0000007162 Overlap energy of the core charge distribution: 0.00000005821794 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.92232409924620 Hartree energy: 17.92537274083164 Exchange-correlation energy: -4.14519010369514 Total energy: -17.13038375131420 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130385143539325 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00107189 -17.1297592843 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00042819 -17.1297698981 -1.06E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999993085 0.0000006915 Core density on regular grids: 8.0000000241 0.0000000241 Total charge density on r-space grids: 0.0000007155 Total charge density g-space grids: 0.0000007155 Overlap energy of the core charge distribution: 0.00000005322772 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91775469301728 Hartree energy: 17.92864375805672 Exchange-correlation energy: -4.14327785649719 Total energy: -17.12976989811030 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.129771632381125 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00245394 -17.1307830896 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00107332 -17.1308322894 -4.92E-05 3 OT DIIS 0.15E+00 0.0 0.00056931 -17.1308398634 -7.57E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993157 0.0000006843 Core density on regular grids: 8.0000000387 0.0000000387 Total charge density on r-space grids: 0.0000007230 Total charge density g-space grids: 0.0000007230 Overlap energy of the core charge distribution: 0.00000004357142 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91038953436417 Hartree energy: 17.93376364674501 Exchange-correlation energy: -4.14210254211805 Total energy: -17.13083986335229 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130841965814387 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00090080 -17.1322332995 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999993296 0.0000006704 Core density on regular grids: 8.0000000382 0.0000000382 Total charge density on r-space grids: 0.0000007086 Total charge density g-space grids: 0.0000007086 Overlap energy of the core charge distribution: 0.00000003392715 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91487485241300 Hartree energy: 17.92901877654942 Exchange-correlation energy: -4.14323641647763 Total energy: -17.13223329950290 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.132240779438064 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00210297 -17.1339255210 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106186 -17.1339553195 -2.98E-05 3 OT DIIS 0.15E+00 0.0 0.00042122 -17.1339611938 -5.87E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993480 0.0000006520 Core density on regular grids: 8.0000000119 0.0000000119 Total charge density on r-space grids: 0.0000006639 Total charge density g-space grids: 0.0000006639 Overlap energy of the core charge distribution: 0.00000003556321 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93029878219798 Hartree energy: 17.91701561716689 Exchange-correlation energy: -4.14838508280952 Total energy: -17.13396119379629 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133962641761990 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 0.1.dev1+g4ac60f7 -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ # Unable to retrieve Git information. # # Simulation information: # Machine Name: 72e6b1e0a58d # Working Directory: /opt/i-pi/examples/clients/cp2k/nvt_cl # Date and Time: 2025-06-19 06:53:08 @system: Initializing system object @simulation: Initializing simulation object @ RANDOM SEED: The seed used in this calculation was 20222 @initializer: Initializer (stage 1) parsing positions object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing masses object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing labels object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing cell object. @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @init_file: Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic @process_units: Interpreting input with dimension length, units angstrom and cell units atomic_unit @initializer: Initializer (stage 1) parsing momenta object. @initializer: Resampling velocities at temperature 750.0 kelvin --- begin input file content --- [step, time{femtosecond}, conserved, potential, kinetic_cv, pressure_cv, volume, temperature{kelvin}, kinetic_md, pressure_md ] x_centroid{atomic_unit} positions velocities forces 10 20222
localhost
21340 0.01 5000 init.xyz 750 750 5 50 100 0.5 True --- end input file content --- @system.bind: Binding the forces @initializer: Initializer (stage 2) parsing positions object. @initializer: Initializer (stage 2) parsing masses object. @initializer: Initializer (stage 2) parsing labels object. @initializer: Initializer (stage 2) parsing cell object. @initializer: Initializer (stage 2) parsing momenta object. @interfacesocket.open: Created inet socket with address localhost and port number 21340 @ForceField (driver): Starting the polling thread main loop. @interfacesocket.pool_update: Client asked for connection from ('127.0.0.1', 49694). Now hand-shaking. @interfacesocket.pool_update: Handshaking was successful. Added to the client list. @interfacesocket.dispatch_free_client: 25/06/19-06:53:19 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 49694)) @interfacesocket.dispatch_free_client: 25/06/19-06:53:19 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2068.786222994188 @simulation.run: Average timings at MD step 0. t/step: 1.46551e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:19 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2069.2926796832476 @simulation.run: Average timings at MD step 1. t/step: 1.36805e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:19 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2068.8506252957864 @simulation.run: Average timings at MD step 2. t/step: 1.46193e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:19 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2067.4502265582737 @simulation.run: Average timings at MD step 3. t/step: 1.36819e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:19 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2065.117009659388 @simulation.run: Average timings at MD step 4. t/step: 1.05982e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:20 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2059.645869241273 @simulation.run: Average timings at MD step 5. t/step: 1.56455e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:20 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2052.9473842629363 @simulation.run: Average timings at MD step 6. t/step: 1.95093e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:20 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2050.733957020509 @simulation.run: Average timings at MD step 7. t/step: 1.47493e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:20 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2050.6486120753775 @simulation.run: Average timings at MD step 8. t/step: 1.16732e-01 @interfacesocket.dispatch_free_client: 25/06/19-06:53:20 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49694)) ThermoCL inherent dissipation time scale: 2049.556990349437 @simulation.run: Average timings at MD step 9. t/step: 1.56461e-01 @softexit.trigger: SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 139993072322368)> @ SIMULATION: Exiting cleanly. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 4 x 4 25600 100.0% 0.0% 0.0% flops 13 x 5 x 4 29640 100.0% 0.0% 0.0% flops 5 x 13 x 4 29640 100.0% 0.0% 0.0% flops 5 x 5 x 4 34200 100.0% 0.0% 0.0% flops 13 x 13 x 4 77064 100.0% 0.0% 0.0% flops 4 x 4 x 23 111136 100.0% 0.0% 0.0% flops 5 x 4 x 5 126400 100.0% 0.0% 0.0% flops 23 x 4 x 4 136896 100.0% 0.0% 0.0% flops 13 x 4 x 5 164320 100.0% 0.0% 0.0% flops 5 x 4 x 13 164320 100.0% 0.0% 0.0% flops 13 x 4 x 13 213616 100.0% 0.0% 0.0% flops 23 x 4 x 23 389344 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.502176E+06 100.0% 0.0% 0.0% flops max/rank 1.502176E+06 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2393 100.0% 0.0% 0.0% number of processed stacks 1489 100.0% 0.0% 0.0% average stack size 1.6 0.0 0.0 marketing flops 1.580952E+06 ------------------------------------------------------------------------------- # multiplications 855 max memory usage/rank 1.216618E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 18835 18.91% 0 collocate ortho CPU 16446 16.51% 1 integrate ortho CPU 14338 14.40% 0 integrate ortho CPU 12492 12.54% 2 collocate ortho CPU 11122 11.17% 2 integrate ortho CPU 8470 8.51% 3 integrate ortho CPU 6264 6.29% 4 integrate ortho CPU 4742 4.76% 3 collocate ortho CPU 3036 3.05% 5 integrate ortho CPU 2652 2.66% 6 integrate ortho CPU 726 0.73% 4 collocate ortho CPU 322 0.32% 7 integrate ortho CPU 77 0.08% 0 collocate general CPU 33 0.03% 3 integrate general CPU 33 0.03% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 242 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.1 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 2.297 2.297 run_driver 1 2.0 0.002 0.002 2.261 2.261 readbuffer_s 57 3.0 1.181 1.181 1.181 1.181 qs_forces 11 3.0 0.001 0.001 1.076 1.076 qs_energies 11 4.0 0.000 0.000 0.863 0.863 scf_env_do_scf 11 5.0 0.000 0.000 0.721 0.721 scf_env_do_scf_inner_loop 35 6.0 0.001 0.001 0.584 0.584 rebuild_ks_matrix 46 7.3 0.000 0.000 0.419 0.419 qs_ks_build_kohn_sham_matrix 46 8.3 0.002 0.002 0.419 0.419 sum_up_and_integrate 46 9.3 0.000 0.000 0.292 0.292 integrate_v_rspace 46 10.3 0.001 0.001 0.291 0.291 qs_rho_update_rho_low 46 7.2 0.000 0.000 0.266 0.266 calculate_rho_elec 46 8.2 0.009 0.009 0.266 0.266 qs_ks_update_qs_env 46 7.0 0.000 0.000 0.243 0.243 grid_integrate_task_list 46 11.3 0.241 0.241 0.241 0.241 dbcsr_multiply_generic 855 11.6 0.017 0.017 0.240 0.240 qs_scf_new_mos 35 7.0 0.000 0.000 0.217 0.217 qs_scf_loop_do_ot 35 8.0 0.000 0.000 0.217 0.217 ot_scf_mini 35 9.0 0.000 0.000 0.206 0.206 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.177 0.177 grid_collocate_task_list 46 9.2 0.171 0.171 0.171 0.171 fft_wrap_pw1pw2 471 10.9 0.001 0.001 0.167 0.167 fft_wrap_pw1pw2_100 195 11.4 0.008 0.008 0.148 0.148 ot_mini 35 10.0 0.000 0.000 0.141 0.141 init_scf_loop 11 6.0 0.000 0.000 0.135 0.135 qs_ot_get_derivative 35 11.0 0.000 0.000 0.114 0.114 make_m2s 1710 12.6 0.008 0.008 0.101 0.101 fft3d_s 472 12.9 0.098 0.098 0.100 0.100 init_scf_run 11 5.0 0.000 0.000 0.087 0.087 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.086 0.086 density_rs2pw 46 9.2 0.001 0.001 0.086 0.086 wfi_extrapolate 11 7.0 0.000 0.000 0.075 0.075 multiply_cannon 855 12.6 0.037 0.037 0.063 0.063 make_images 1710 13.6 0.019 0.019 0.057 0.057 potential_pw2rs 46 11.3 0.001 0.001 0.049 0.049 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-06-19 06:53:20.838 ***** ** *** *** ** PROGRAM RAN ON 72e6b1e0a58d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 15578 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly. I-PI reports success. Restartable as is: NO.'. Cleaning up. @interfacesocket.close: Shutting down the driver interface. @simulation.softexit: Saving the latest status at the end of the step CP2K exit code: 0 i-Pi exit code: 0 i-Pi commit 4ac60f7 works fine. ========== Running i-Pi Protocol Tests ========== DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-06-19 06:53:21.946 ***** ** *** *** ** PROGRAM STARTED ON 72e6b1e0a58d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 15587 **** ** ******* ** PROGRAM STARTED IN /opt/run_server CP2K| version string: CP2K version 2025.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp ace deepmd xsmm spglib libdftd4 CP2K| mctc-lib tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-06-19 06:46:08 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name /opt/cp2k/tests/i-PI/ipi_server.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907596 131907596 131907596 131907596 MEMORY| MemFree 70899904 70899904 70899904 70899904 MEMORY| Buffers 479548 479548 479548 479548 MEMORY| Cached 55308592 55308592 55308592 55308592 MEMORY| Slab 3180672 3180672 3180672 3180672 MEMORY| SReclaimable 2787796 2787796 2787796 2787796 MEMORY| MemLikelyFree 129475840 129475840 129475840 129475840 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. @ i-PI SERVER BEING STARTED @ HOSTNAME: /tmp/qiskit_myHost @ PORT: 8421 @ UNIX SOCKET: T DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-06-19 06:53:31.942 ***** ** *** *** ** PROGRAM STARTED ON 72e6b1e0a58d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 15589 **** ** ******* ** PROGRAM STARTED IN /opt/run_client CP2K| version string: CP2K version 2025.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp ace deepmd xsmm spglib libdftd4 CP2K| mctc-lib tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-06-19 06:46:08 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name /opt/cp2k/tests/i-PI/ipi_client.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Run type DRIVER GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907596 131907596 131907596 131907596 MEMORY| MemFree 69414316 69414316 69414316 69414316 MEMORY| Buffers 484360 484360 484360 484360 MEMORY| Cached 56955612 56955612 56955612 56955612 MEMORY| Slab 3232396 3232396 3232396 3232396 MEMORY| SReclaimable 2835016 2835016 2835016 2835016 MEMORY| MemLikelyFree 129689304 129689304 129689304 129689304 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### GFN1-xTB Version 1.1 J. Hutter and A. Hehn TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 6 - Primitive Cartesian functions: 44 - Cartesian basis functions: 8 - Spherical basis functions: 8 Maximum angular momentum of the orbital basis functions: 1 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: myHost 8421 T @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.12402727 -5.7235356333 -5.72E+00 2 OT DIIS 0.15E+00 0.0 0.00514252 -5.7623230165 -3.88E-02 3 OT DIIS 0.15E+00 0.0 0.00057558 -5.7623897230 -6.67E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.87357641710064 Repulsive potential energy: 0.06300023657029 Electronic energy: 0.04859167989562 DFTB3 3rd order energy: 0.00005731597752 Dispersion energy: -0.00046253837991 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76238972303712 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.762390860457907 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.762390860457907 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7623908605 OPT| Used time [s] 0.046 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 213 -------------------------- OPTIMIZATION STEP: 1 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.01268057 -5.7678964517 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00447154 -5.7684038362 -5.07E-04 3 OT DIIS 0.15E+00 0.0 0.00075261 -5.7684813051 -7.75E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.86046545432584 Repulsive potential energy: 0.04258983630314 Electronic energy: 0.04980507472779 DFTB3 3rd order energy: 0.00005374768228 Dispersion energy: -0.00046450947937 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76848130509199 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768483562115056 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768483562115056 OPT| ************************************************************************** OPT| Step number 1 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7684835621 OPT| Effective energy change [hartree] -0.0060927017 OPT| Predicted energy change [hartree] -0.0052738975 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0548094957 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.032 OPT| OPT| Maximum step size 0.0548094957 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0304289220 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0166609545 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0076962156 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 213 -------------------------- OPTIMIZATION STEP: 2 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00700473 -5.7686649068 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00226705 -5.7688132681 -1.48E-04 3 OT DIIS 0.15E+00 0.0 0.00054740 -5.7688326596 -1.94E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85698338235488 Repulsive potential energy: 0.03852509161704 Electronic energy: 0.05003801437502 DFTB3 3rd order energy: 0.00005238442675 Dispersion energy: -0.00046476771188 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883265964795 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768833860202730 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768833860202730 OPT| ************************************************************************** OPT| Step number 2 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688338602 OPT| Effective energy change [hartree] -0.0003502981 OPT| Predicted energy change [hartree] -0.0003344597 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0324303905 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.032 OPT| OPT| Maximum step size 0.0324303905 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0139415873 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0012084027 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0006981290 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 213 -------------------------- OPTIMIZATION STEP: 3 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00333233 -5.7687934401 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00132998 -5.7688307020 -3.73E-05 3 OT DIIS 0.15E+00 0.0 0.00000713 -5.7688377775 -7.08E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85665885953853 Repulsive potential energy: 0.03816592721209 Electronic energy: 0.05006764894882 DFTB3 3rd order energy: 0.00005235228792 Dispersion energy: -0.00046484644846 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883777753816 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837777732862 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837777732862 OPT| ************************************************************************** OPT| Step number 3 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688377777 OPT| Effective energy change [hartree] -0.0000039175 OPT| Predicted energy change [hartree] -0.0000032913 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0030904634 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.032 OPT| OPT| Maximum step size 0.0030904634 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0014770805 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0002282574 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0001203169 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 213 -------------------------- OPTIMIZATION STEP: 4 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00366934 -5.7687854619 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00142025 -5.7688298775 -4.44E-05 3 OT DIIS 0.15E+00 0.0 0.00009031 -5.7688379097 -8.03E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85659455597519 Repulsive potential energy: 0.03809380753797 Electronic energy: 0.05007534920759 DFTB3 3rd order energy: 0.00005235572805 Dispersion energy: -0.00046486616008 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883790966167 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837942269708 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837942269708 OPT| ************************************************************************** OPT| Step number 4 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688379423 OPT| Effective energy change [hartree] -0.0000001645 OPT| Predicted energy change [hartree] -0.0000001692 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0009042667 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.033 OPT| OPT| Maximum step size 0.0009042667 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged YES OPT| OPT| RMS step size 0.0004528261 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0000026307 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0000010951 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 213 ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00211840 -5.7688206243 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00080950 -5.7688353205 -1.47E-05 *** SCF run converged in 2 steps *** Core Hamiltonian energy: -5.85659313722600 Repulsive potential energy: 0.03809380753797 Electronic energy: 0.05007650894610 DFTB3 3rd order energy: 0.00005236637867 Dispersion energy: -0.00046486616008 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883532052335 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837923050995 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837923050995 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 213 @ i–PI: Shutting down server. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 2 x 4 1856 100.0% 0.0% 0.0% flops 2 x 2 x 4 2784 100.0% 0.0% 0.0% flops 4 x 4 x 2 10880 100.0% 0.0% 0.0% flops 2 x 4 x 2 10880 100.0% 0.0% 0.0% flops 2 x 4 x 4 12736 100.0% 0.0% 0.0% flops 4 x 4 x 8 18944 100.0% 0.0% 0.0% flops 8 x 4 x 4 23296 100.0% 0.0% 0.0% flops 8 x 4 x 8 23552 100.0% 0.0% 0.0% flops 4 x 4 x 4 27392 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 132.320000E+03 100.0% 0.0% 0.0% flops max/rank 132.320000E+03 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 1250 100.0% 0.0% 0.0% number of processed stacks 767 100.0% 0.0% 0.0% average stack size 1.6 0.0 0.0 marketing flops 138.496000E+03 ------------------------------------------------------------------------------- # multiplications 431 max memory usage/rank 1.208115E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.1 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 227 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.003 0.003 10.247 10.247 ipi_init 1 2.0 0.000 0.000 10.042 10.042 start_server 1 3.0 10.041 10.041 10.041 10.041 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-06-19 06:53:32.339 ***** ** *** *** ** PROGRAM RAN ON 72e6b1e0a58d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 15587 **** ** ******* ** PROGRAM STOPPED IN /opt/run_server ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.1 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme. ChemRxiv, (2019). A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules. https://doi.org/10.26434/chemrxiv.8326202.v1 S. Grimme, C. Bannwarth, P. Shushkov. J. Chem. Theory Comput. 13, 1989 (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). https://doi.org/10.1021/acs.jctc.7b00118 L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme. Phys. Chem. Chem. Phys. 19, 32184-32215 (2017). A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. https://doi.org/10.1039/C7CP04913G V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 S. Grimme, S. Ehrlich, L. Goerigk. J. Comput. Chem. 32, 1456 (2011). Effect of the damping function in dispersion corrected density functional theory. https://doi.org/10.1002/jcc.21759 S. Grimme, J. Antony, S. Ehrlich, H. Krieg. J. Chem. Phys. 132, 154104 (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. https://doi.org/10.1063/1.3382344 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 0.258 0.258 run_driver 1 2.0 0.001 0.001 0.203 0.203 qs_forces 6 3.0 0.000 0.000 0.189 0.189 qs_energies 6 4.0 0.000 0.000 0.176 0.176 scf_env_do_scf 6 5.0 0.000 0.000 0.151 0.151 dbcsr_multiply_generic 431 11.6 0.009 0.009 0.125 0.125 scf_env_do_scf_inner_loop 17 6.0 0.001 0.001 0.120 0.120 qs_scf_new_mos 17 7.0 0.000 0.000 0.113 0.113 qs_scf_loop_do_ot 17 8.0 0.000 0.000 0.113 0.113 ot_scf_mini 17 9.0 0.000 0.000 0.107 0.107 ot_mini 17 10.0 0.000 0.000 0.074 0.074 qs_ot_get_derivative 17 11.0 0.000 0.000 0.061 0.061 make_m2s 862 12.6 0.005 0.005 0.053 0.053 qs_init_subsys 1 2.0 0.001 0.001 0.051 0.051 qs_dispersion_pairpot_init 1 3.0 0.039 0.039 0.039 0.039 qs_ot_get_derivative_taylor 17 12.0 0.000 0.000 0.038 0.038 multiply_cannon 431 12.6 0.019 0.019 0.032 0.032 init_scf_loop 6 6.0 0.000 0.000 0.031 0.031 make_images 862 13.6 0.010 0.010 0.029 0.029 prepare_preconditioner 6 7.0 0.000 0.000 0.022 0.022 qs_ot_get_p 23 9.5 0.000 0.000 0.021 0.021 build_gfn1_xtb_matrices 12 5.0 0.014 0.014 0.017 0.017 dbcsr_finalize 1095 12.1 0.004 0.004 0.016 0.016 dbcsr_create_new 5208 13.6 0.011 0.011 0.014 0.014 apply_preconditioner_dbcsr 23 12.0 0.000 0.000 0.014 0.014 apply_all 23 13.0 0.000 0.000 0.014 0.014 dbcsr_make_images_dense 680 14.0 0.002 0.002 0.013 0.013 make_preconditioner 6 8.0 0.000 0.000 0.013 0.013 subspace_eigenvalues_ks_dbcsr 12 8.5 0.000 0.000 0.013 0.013 dbcsr_make_dense_low 991 14.8 0.003 0.003 0.013 0.013 ot_diis_step 17 11.0 0.000 0.000 0.013 0.013 readbuffer_s 26 3.0 0.012 0.012 0.012 0.012 cp_dbcsr_sm_fm_multiply 27 9.3 0.000 0.000 0.012 0.012 init_scf_run 6 5.0 0.000 0.000 0.011 0.011 scf_env_initial_rho_setup 6 6.0 0.000 0.000 0.011 0.011 qs_ot_get_orbitals 17 10.0 0.000 0.000 0.011 0.011 qs_ot_p2m_taylor 23 10.5 0.000 0.000 0.010 0.010 copy_dbcsr_to_fm 95 9.7 0.001 0.001 0.010 0.010 wfi_extrapolate 6 7.0 0.000 0.000 0.009 0.009 dbcsr_merge_all 846 13.9 0.008 0.008 0.009 0.009 make_dense_data 991 15.8 0.004 0.004 0.009 0.009 dbcsr_iterator_start 5046 14.5 0.008 0.008 0.009 0.009 dbcsr_complete_redistribute 182 10.8 0.003 0.003 0.009 0.009 qs_energies_init_hamiltonians 6 5.0 0.000 0.000 0.009 0.009 rebuild_ks_matrix 23 7.2 0.000 0.000 0.009 0.009 build_gfn1_xtb_ks_matrix 23 8.2 0.000 0.000 0.009 0.009 calculate_dm_sparse 23 8.7 0.000 0.000 0.008 0.008 dbcsr_add_d 250 12.4 0.000 0.000 0.008 0.008 make_full_all 6 9.0 0.000 0.000 0.007 0.007 dbcsr_add_anytype 250 13.4 0.001 0.001 0.007 0.007 make_images_data 862 14.6 0.002 0.002 0.007 0.007 init_qs_kind_set 1 3.0 0.000 0.000 0.006 0.006 init_qs_kind 2 4.0 0.000 0.000 0.006 0.006 init_orb_basis_set 2 5.0 0.000 0.000 0.006 0.006 init_cphi_and_sphi 2 6.0 0.006 0.006 0.006 0.006 qs_ks_update_qs_env 23 7.0 0.000 0.000 0.006 0.006 dbcsr_destroy 5013 12.8 0.005 0.005 0.006 0.006 copy_fm_to_dbcsr 87 9.9 0.000 0.000 0.006 0.006 cp_dbcsr_sm_fm_multiply_core 27 10.3 0.000 0.000 0.006 0.006 cp_dbcsr_plus_fm_fm_t 12 8.0 0.000 0.000 0.006 0.006 dbcsr_data_release 26270 14.8 0.006 0.006 0.006 0.006 ot_scf_init 6 7.0 0.000 0.000 0.005 0.005 dbcsr_make_undense 311 13.3 0.002 0.002 0.005 0.005 dbcsr_iterator_stop 5046 14.5 0.004 0.004 0.005 0.005 dbcsr_make_dense 311 13.3 0.001 0.001 0.005 0.005 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-06-19 06:53:32.342 ***** ** *** *** ** PROGRAM RAN ON 72e6b1e0a58d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 15589 **** ** ******* ** PROGRAM STOPPED IN /opt/run_client Client CP2K exit code: 0 Server CP2K exit code: 0 i-Pi communication works fine. Summary: i-Pi commit 4ac60f7 works fine. Status: OK Removing intermediate container 72e6b1e0a58d ---> fc98a8350443 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 4a5d2d5d8131 Removing intermediate container 4a5d2d5d8131 ---> 784c80e36dbb Step 41/41 : ENTRYPOINT [] ---> Running in 8c25aec272f6 Removing intermediate container 8c25aec272f6 ---> 266ce0cd1c2c [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 266ce0cd1c2c Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-i-pi:master Pushing new image... done. #################### Running Image cp2k-i-pi #################### EndDate: 2025-06-19 06:55:35+00:00