StartDate: 2026-09-11 07:53:35+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 5e7fe522af4b8cd0c624c831be393cd2fcf099cd CommitTime: 2026-09-11 02:49:27 +0800 CommitAuthor: Dynamics of Condensed Matter CommitSubject: OT: Couple complex K-point ROKS preconditioning and Mermin response (#5925) #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=5e7fe522af4b8cd0c624c831be393cd2fcf099cd 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 428MB Step 1/42 : FROM ubuntu:26.04 26.04: Pulling from library/ubuntu 08f5f5b2a2b0: Pulling fs layer 6a7c4f6d8c38: Pulling fs layer 6a7c4f6d8c38: Verifying Checksum 6a7c4f6d8c38: Download complete 08f5f5b2a2b0: Download complete 08f5f5b2a2b0: Pull complete 6a7c4f6d8c38: Pull complete Digest: sha256:513c074113a871b51a8d16ab445c88779d6452d937a164fb5cc479f32668a41d Status: Downloaded newer image for ubuntu:26.04 ---> e2e49769ecc7 Step 2/42 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> b6527c95df7d Step 3/42 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> c4dcfbfe0abd Step 4/42 : RUN ./install_requirements.sh ubuntu:26.04 ---> Using cache ---> a7ad2f06ea83 Step 5/42 : RUN mkdir scripts ---> Using cache ---> c81d1c7bfc4b Step 6/42 : COPY ./tools/toolchain/scripts/VERSION ./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 ---> d884c9d3ce80 Step 7/42 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 5c228e0e3d62 Step 8/42 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=no --with-dbcsr --with-gcc=system --dry-run ---> Using cache ---> 4914edb41afa Step 9/42 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> f1e316da7a4f Step 10/42 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 868260f9f39c Step 11/42 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> c15b5ee95e99 Step 12/42 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 1ec6d6a96bc3 Step 13/42 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 1ce6f43cd797 Step 14/42 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 0081da26b2a4 Step 15/42 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 346597e452c4 Step 16/42 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 1c687b0c80e6 Step 17/42 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> a44a7b1767f6 Step 18/42 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 05a1ec771bca Step 19/42 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 667ff5815320 Step 20/42 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 326d18290d1f Step 21/42 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 5c09879d03e4 Step 22/42 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 5e4708c4844d Step 23/42 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 58cf3f30a80f Step 24/42 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> c8543cef7570 Step 25/42 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> d48b09a75865 Step 26/42 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 1e3c839526e0 Step 27/42 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 2fbc24d167b6 Step 28/42 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 021c60e83e82 Step 29/42 : WORKDIR /opt/cp2k ---> Using cache ---> 1a5f5c1e182a Step 30/42 : COPY ./src ./src ---> Using cache ---> 37befba0b77e Step 31/42 : COPY ./data ./data ---> Using cache ---> f69d18780ae6 Step 32/42 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> ea00c08ffac8 Step 33/42 : COPY ./cmake ./cmake ---> Using cache ---> 9e6c039bb62d Step 34/42 : COPY ./CMakeLists.txt . ---> Using cache ---> bd919774fe87 Step 35/42 : COPY ./CMakePresets.json . ---> Using cache ---> 39a9345eb992 Step 36/42 : COPY ./tools/docker/scripts/build_cp2k.sh ./tools/docker/scripts/cmake_cp2k.sh ./ ---> Using cache ---> 517652db0d8d Step 37/42 : RUN ./build_cp2k.sh toolchain ssmp ---> Running in a9992b0d25b6 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 15.2.0 -- The C compiler identification is GNU 15.2.0 -- The CXX compiler identification is GNU 15.2.0 -- 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 "2.5.1") -- Found Python: /usr/bin/python3.14 (found version "3.14.4") found components: Interpreter -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS _mkl_interface_library _mkl_thread_library _mkl_core_library) -- Checking for module 'openblas' -- Found openblas, version 0.3.34 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Found Threads: TRUE -- Using LIBXS + LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - DBCSR - ------------------------------------------------------------ -- 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") ------------------------------------------------------------ - 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 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- BLAS_LIBRARIES Not Given: Will Perform Search -- Checking if OpenMP is GNU -- Checking if OpenMP is GNU -- YES -- Could NOT find IntelMKL (missing: IntelMKL_LIBRARIES IntelMKL_INCLUDE_DIR lp64) -- Could NOT find IBMESSL (missing: IBMESSL_LIBRARIES IBMESSL_INCLUDE_DIR lp64) -- Could NOT find BLIS (missing: BLIS_LIBRARIES BLIS_INCLUDE_DIR lp64) -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so found components: lp64 -- Performing Test BLAS_LOWER_UNDERSCORE -- Performing Test BLAS_LOWER_UNDERSCORE -- found -- Found BLAS: TRUE found components: lp64 -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.2.0") 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-3.3.11/include -- Boost detected. satisfied by headers bundled with Libint2 distribution -- Found LibFCI: /opt/cp2k-toolchain/install/libfci-0.1.0/lib/libfci.a -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- multicharge: Find installed package -- toml-f: Find installed package -- s-dftd3: Find installed package -- Checking for module 'trexio' -- Package 'trexio' not found -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.6.1/include -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so;-lm;-ldl -- 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. -- Adding libxs_jit.F from dependency libxs for compilation -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - Vendor: OpenBLAS - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LAPACK - Include directories: /opt/cp2k-toolchain/install/openblas-0.3.34/include - Libraries: /opt/cp2k-toolchain/install/openblas-0.3.34/lib/libopenblas.so - LibXC - Include directories: /opt/cp2k-toolchain/install/libxc-7.1.2/include/ - Libraries: /opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.1.2/lib/libxc.a - GauXC - Package directory: /opt/cp2k-toolchain/install/gauxc-1.1-skala-cp2k-fixes/lib/cmake/gauxc - Spglib - Include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/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 - Include directories: /opt/cp2k-toolchain/install/hdf5-2.2.0/include - Libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - Include directories: /opt/cp2k-toolchain/install/fftw-3.3.11/include - Libraries: /opt/cp2k-toolchain/install/fftw-3.3.11/lib/libfftw3.a - LIBXS - Include directories: - Libraries: - DFTD4 - Enabled via TBLITE - Include directories: /opt/cp2k-toolchain/install/tblite-0.7.0/include;/opt/cp2k-toolchain/install/tblite-0.7.0/include/dftd4/GNU-15.2.0 - Libraries: - DeePMD - ACE - Include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2025.12.4.p1/include/pace - Libraries: pace::yaml-cpp-pace;pace::cnpy-static;; - TBLITE - Include directories: - Libraries: - Libint2 - Include directories: - Libraries: - LibFCI - Libraries: /opt/cp2k-toolchain/install/libfci-0.1.0/lib/libfci.a - Libvori - Libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - TREXIO - Include directories: /opt/cp2k-toolchain/install/trexio-2.6.1/include - Libraries: /opt/cp2k-toolchain/install/trexio-2.6.1/lib/libtrexio.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 -------------------------------------------------------------------- - - - Dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - PEXSI - SIRIUS - LibSMEAGOL - COSMA - SpLA - MiMiC - Hardware acceleration - ELPA - DLA-Future - PLUMED - LibGint - OpenPMD After building and installing CP2K, run the regtests with: /opt/cp2k/tests/do_regtest.py /opt/cp2k/bin ssmp -- Configuring done (3.6s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container a9992b0d25b6 ---> 01ffcd151bdb Step 38/42 : COPY ./tests ./tests ---> f7c83bd67c01 Step 39/42 : COPY ./tools/docker/scripts/test_i-pi.sh ./ ---> f83ead7cdc84 Step 40/42 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in 46c23488113d ========== Installing Dependencies ========== debconf: unable to initialize frontend: Dialog debconf: (TERM is not set, so the dialog frontend is not usable.) debconf: falling back to frontend: Readline debconf: unable to initialize frontend: Readline debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Teletype debconf: unable to initialize frontend: Teletype debconf: (This frontend requires a controlling tty.) debconf: falling back to frontend: Noninteractive Selecting previously unselected package python3-autocommand. (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 ... 19305 files and directories currently installed.) Preparing to unpack .../00-python3-autocommand_2.2.2-4_all.deb ... Unpacking python3-autocommand (2.2.2-4) ... Selecting previously unselected package python3-more-itertools. Preparing to unpack .../01-python3-more-itertools_10.8.0-1build1_all.deb ... Unpacking python3-more-itertools (10.8.0-1build1) ... Selecting previously unselected package python3-typing-extensions. Preparing to unpack .../02-python3-typing-extensions_4.15.0-2_all.deb ... Unpacking python3-typing-extensions (4.15.0-2) ... Selecting previously unselected package python3-typeguard. Preparing to unpack .../03-python3-typeguard_4.4.4-2_all.deb ... Unpacking python3-typeguard (4.4.4-2) ... Selecting previously unselected package python3-inflect. Preparing to unpack .../04-python3-inflect_7.5.0-1build1_all.deb ... Unpacking python3-inflect (7.5.0-1build1) ... Selecting previously unselected package python3-jaraco.context. Preparing to unpack .../05-python3-jaraco.context_6.0.1-2_all.deb ... Unpacking python3-jaraco.context (6.0.1-2) ... Selecting previously unselected package python3-jaraco.functools. Preparing to unpack .../06-python3-jaraco.functools_4.1.0-1build1_all.deb ... Unpacking python3-jaraco.functools (4.1.0-1build1) ... Selecting previously unselected package python3-jaraco.text. Preparing to unpack .../07-python3-jaraco.text_4.0.0-1build1_all.deb ... Unpacking python3-jaraco.text (4.0.0-1build1) ... Selecting previously unselected package python3-pip-whl. Preparing to unpack .../08-python3-pip-whl_25.1.1+dfsg-1ubuntu2_all.deb ... Unpacking python3-pip-whl (25.1.1+dfsg-1ubuntu2) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../09-python3-pkg-resources_78.1.1-0.1build1_all.deb ... Unpacking python3-pkg-resources (78.1.1-0.1build1) ... Selecting previously unselected package python3-zipp. Preparing to unpack .../10-python3-zipp_3.23.0-1build1_all.deb ... Unpacking python3-zipp (3.23.0-1build1) ... Selecting previously unselected package python3-setuptools. Preparing to unpack .../11-python3-setuptools_78.1.1-0.1build1_all.deb ... Unpacking python3-setuptools (78.1.1-0.1build1) ... Selecting previously unselected package python3-setuptools-whl. Preparing to unpack .../12-python3-setuptools-whl_78.1.1-0.1build1_all.deb ... Unpacking python3-setuptools-whl (78.1.1-0.1build1) ... Selecting previously unselected package python3.14-venv. Preparing to unpack .../13-python3.14-venv_3.14.4-1ubuntu0.2_amd64.deb ... Unpacking python3.14-venv (3.14.4-1ubuntu0.2) ... Selecting previously unselected package python3-venv. Preparing to unpack .../14-python3-venv_3.14.3-0ubuntu2_amd64.deb ... Unpacking python3-venv (3.14.3-0ubuntu2) ... Setting up python3-more-itertools (10.8.0-1build1) ... Setting up python3-setuptools-whl (78.1.1-0.1build1) ... Setting up python3-jaraco.functools (4.1.0-1build1) ... Setting up python3-jaraco.context (6.0.1-2) ... Setting up python3-pip-whl (25.1.1+dfsg-1ubuntu2) ... Setting up python3-zipp (3.23.0-1build1) ... Setting up python3-autocommand (2.2.2-4) ... Setting up python3.14-venv (3.14.4-1ubuntu0.2) ... Setting up python3-venv (3.14.3-0ubuntu2) ... Setting up python3-typing-extensions (4.15.0-2) ... Setting up python3-typeguard (4.4.4-2) ... Setting up python3-inflect (7.5.0-1build1) ... Setting up python3-jaraco.text (4.0.0-1build1) ... Setting up python3-pkg-resources (78.1.1-0.1build1) ... Setting up python3-setuptools (78.1.1-0.1build1) ... ========== Installing i-Pi ========== ========== Running i-Pi Tests ========== DBCSR| CPU Multiplication driver XSMM (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 2026-09-11 08:08:55.397 ***** ** *** *** ** PROGRAM STARTED ON 46c23488113d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 780 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc gauxc gauxc_onedft gauxc_host ace deepm CP2K| d libxs libxsmm spglib openblas libdftd4 s_dftd3 mctc-lib tbli CP2K| ite libvori libbqb libtorch hdf5 trexio libfci greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-09-11 07:56:27 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| Direct generalized diagonalization requested F GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision 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 distributed systems (nodes) 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 131904244 131904244 131904244 131904244 MEMORY| MemFree 91704816 91704816 91704816 91704816 MEMORY| Buffers 394560 394560 394560 394560 MEMORY| Cached 34924500 34924500 34924500 34924500 MEMORY| Slab 2069720 2069720 2069720 2069720 MEMORY| SReclaimable 1777396 1777396 1777396 1777396 MEMORY| MemLikelyFree 128801272 128801272 128801272 128801272 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2026) ** ** 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: POSDATA Extrapolation method: initial_guess 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 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 Lattice FFT : OFF 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: 13.00586552084390 Hartree energy: 17.86025730667651 Exchange-correlation energy: -4.17197928931151 Total energy: -17.13874692073705 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.138750708360881 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 13.00919301162565 Hartree energy: 17.85834051072415 Exchange-correlation energy: -4.17257598066298 Total energy: -17.13793290321681 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.137933646773785 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: -17.13634651615880 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.136348634386966 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 12.99330584475683 Hartree energy: 17.87073323479614 Exchange-correlation energy: -4.16601530415409 Total energy: -17.13486666101164 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.134868928847240 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 12.96581237786337 Hartree energy: 17.89185897138745 Exchange-correlation energy: -4.15815839601992 Total energy: -17.13337750328615 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133380399481226 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 12.93950478167726 Hartree energy: 17.91170154127651 Exchange-correlation energy: -4.14994740913092 Total energy: -17.13163156737554 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.131638865310123 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 12.92232409924622 Hartree energy: 17.92537274083161 Exchange-correlation energy: -4.14519010369516 Total energy: -17.13038375131423 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130385143539375 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 12.91775469301731 Hartree energy: 17.92864375805670 Exchange-correlation energy: -4.14327785649719 Total energy: -17.12976989811029 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.129771632381118 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 12.91038953436418 Hartree energy: 17.93376364674499 Exchange-correlation energy: -4.14210254211805 Total energy: -17.13083986335230 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130841965814405 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 12.91487485241295 Hartree energy: 17.92901877654946 Exchange-correlation energy: -4.14323641647763 Total energy: -17.13223329950290 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.132240779438074 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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: 12.93029878219795 Hartree energy: 17.91701561716691 Exchange-correlation energy: -4.14838508280951 Total energy: -17.13396119379628 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133962641761965 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ 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 0.0% 100.0% 0.0% flops 13 x 5 x 4 29640 0.0% 100.0% 0.0% flops 5 x 13 x 4 29640 0.0% 100.0% 0.0% flops 5 x 5 x 4 34200 0.0% 100.0% 0.0% flops 13 x 13 x 4 77064 0.0% 100.0% 0.0% flops 4 x 4 x 23 111136 0.0% 100.0% 0.0% flops 5 x 4 x 5 135200 0.0% 100.0% 0.0% flops 23 x 4 x 4 136896 0.0% 100.0% 0.0% flops 13 x 4 x 5 175760 0.0% 100.0% 0.0% flops 5 x 4 x 13 175760 0.0% 100.0% 0.0% flops 13 x 4 x 13 228488 0.0% 100.0% 0.0% flops 23 x 4 x 23 389344 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.548728E+06 0.0% 100.0% 0.0% flops max/rank 1.548728E+06 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2492 0.0% 100.0% 0.0% number of processed stacks 1533 0.0% 100.0% 0.0% average stack size 0.0 1.6 0.0 marketing flops 1.627504E+06 ------------------------------------------------------------------------------- # multiplications 866 max memory usage/rank 1.241973E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - 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% ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] Host 6 0 130527265 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 272 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, 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. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, 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 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 2.199 2.199 run_driver 1 2.0 0.003 0.003 2.165 2.165 qs_forces 11 3.0 0.001 0.001 1.128 1.128 readbuffer_s 35 3.0 1.033 1.033 1.033 1.033 qs_energies 11 4.0 0.001 0.001 0.926 0.926 scf_env_do_scf 11 5.0 0.000 0.000 0.771 0.771 scf_env_do_scf_inner_loop 35 6.0 0.001 0.001 0.628 0.628 rebuild_ks_matrix 46 7.3 0.000 0.000 0.401 0.401 qs_ks_build_kohn_sham_matrix 46 8.3 0.003 0.003 0.401 0.401 dbcsr_multiply_generic 866 11.7 0.019 0.019 0.285 0.285 sum_up_and_integrate 46 9.3 0.000 0.000 0.265 0.265 qs_rho_update_rho_low 46 7.2 0.000 0.000 0.265 0.265 calculate_rho_elec 46 8.2 0.009 0.009 0.265 0.265 integrate_v_rspace 46 10.3 0.001 0.001 0.264 0.264 qs_scf_new_mos 35 7.0 0.000 0.000 0.257 0.257 qs_scf_loop_do_ot 35 8.0 0.000 0.000 0.257 0.257 ot_scf_mini 35 9.0 0.000 0.000 0.244 0.244 qs_ks_update_qs_env 46 7.0 0.000 0.000 0.237 0.237 grid_integrate_task_list 46 11.3 0.211 0.211 0.211 0.211 fft_wrap_pw1pw2 471 10.9 0.001 0.001 0.178 0.178 ot_mini 35 10.0 0.000 0.000 0.169 0.169 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.165 0.165 grid_collocate_task_list 46 9.2 0.165 0.165 0.165 0.165 fft_wrap_pw1pw2_100 195 11.4 0.008 0.008 0.157 0.157 init_scf_loop 11 6.0 0.000 0.000 0.142 0.142 qs_ot_get_derivative 35 11.0 0.000 0.000 0.136 0.136 make_m2s 1732 12.7 0.009 0.009 0.122 0.122 fft3d_s 472 12.9 0.103 0.103 0.106 0.106 init_scf_run 11 5.0 0.000 0.000 0.092 0.092 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.092 0.092 density_rs2pw 46 9.2 0.001 0.001 0.092 0.092 wfi_extrapolate 11 7.0 0.000 0.000 0.079 0.079 multiply_cannon 866 12.7 0.038 0.038 0.070 0.070 make_images 1732 13.7 0.024 0.024 0.070 0.070 potential_pw2rs 46 11.3 0.001 0.001 0.052 0.052 qs_energies_init_hamiltonians 11 5.0 0.000 0.000 0.052 0.052 prepare_preconditioner 11 7.0 0.000 0.000 0.048 0.048 qs_ot_get_p 46 9.5 0.000 0.000 0.047 0.047 qs_ot_get_derivative_taylor 24 12.0 0.000 0.000 0.046 0.046 pw_poisson_solve 46 9.3 0.000 0.000 0.044 0.044 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-09-11 08:08:57.794 ***** ** *** *** ** PROGRAM RAN ON 46c23488113d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 780 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 3.3.0 -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ # Unable to retrieve Git information. # # Simulation information: # Machine Name: 46c23488113d # Working Directory: /opt/i-pi/examples/clients/cp2k/nvt_cl # Date and Time: 2026-09-11 08:08:45 @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', 49066). Now hand-shaking. @interfacesocket.pool_update: Handshaking was successful. Added to the client list. @interfacesocket.dispatch_free_client: 26/09/11-08:08:56 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 49066)) @interfacesocket.dispatch_free_client: 26/09/11-08:08:56 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2068.786222994188 @simulation.run: Average timings at MD step 0. t/step: 1.11365e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:56 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2069.2926796832476 @simulation.run: Average timings at MD step 1. t/step: 1.27699e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:56 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2068.8506252957864 @simulation.run: Average timings at MD step 2. t/step: 1.50213e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:56 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2067.4502265582737 @simulation.run: Average timings at MD step 3. t/step: 1.29347e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:56 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2065.117009659388 @simulation.run: Average timings at MD step 4. t/step: 1.09727e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:57 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2059.6458692412725 @simulation.run: Average timings at MD step 5. t/step: 1.54009e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:57 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2052.947384262936 @simulation.run: Average timings at MD step 6. t/step: 1.38714e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:57 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2050.7339570205086 @simulation.run: Average timings at MD step 7. t/step: 1.47017e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:57 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2050.6486120753775 @simulation.run: Average timings at MD step 8. t/step: 1.09674e-01 @interfacesocket.dispatch_free_client: 26/09/11-08:08:57 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 49066)) ThermoCL inherent dissipation time scale: 2049.556990349437 @simulation.run: Average timings at MD step 9. t/step: 1.40984e-01 @softexit.trigger: SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 135324091787072)> @ SIMULATION: Exiting cleanly. !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 b0f0863 works fine. ========== Running i-Pi Protocol Tests ========== DBCSR| CPU Multiplication driver XSMM (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 2026-09-11 08:08:59.105 ***** ** *** *** ** PROGRAM STARTED ON 46c23488113d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 789 **** ** ******* ** PROGRAM STARTED IN /opt/run_server CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc gauxc gauxc_onedft gauxc_host ace deepm CP2K| d libxs libxsmm spglib openblas libdftd4 s_dftd3 mctc-lib tbli CP2K| ite libvori libbqb libtorch hdf5 trexio libfci greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-09-11 07:56:27 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| Direct generalized diagonalization requested F GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision 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 distributed systems (nodes) 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 131904244 131904244 131904244 131904244 MEMORY| MemFree 91772832 91772832 91772832 91772832 MEMORY| Buffers 394680 394680 394680 394680 MEMORY| Cached 34967164 34967164 34967164 34967164 MEMORY| Slab 2070352 2070352 2070352 2070352 MEMORY| SReclaimable 1778056 1778056 1778056 1778056 MEMORY| MemLikelyFree 128912732 128912732 128912732 128912732 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. @ i-PI SERVER BEING STARTED @ HOSTNAME: myHost @ PORT: 8421 @ UNIX SOCKET: T DBCSR| CPU Multiplication driver XSMM (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 2026-09-11 08:09:09.118 ***** ** *** *** ** PROGRAM STARTED ON 46c23488113d ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 792 **** ** ******* ** PROGRAM STARTED IN /opt/run_client CP2K| version string: CP2K version 2026.2 (Development Version) CP2K| source code revision number: unknown CP2K| cp2kflags: omp libint fftw3 libxc gauxc gauxc_onedft gauxc_host ace deepm CP2K| d libxs libxsmm spglib openblas libdftd4 s_dftd3 mctc-lib tbli CP2K| ite libvori libbqb libtorch hdf5 trexio libfci greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-09-11 07:56:27 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| Direct generalized diagonalization requested F GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision 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 distributed systems (nodes) 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 131904244 131904244 131904244 131904244 MEMORY| MemFree 90456444 90456444 90456444 90456444 MEMORY| Buffers 394804 394804 394804 394804 MEMORY| Cached 34967264 34967264 34967264 34967264 MEMORY| Slab 2070340 2070340 2070340 2070340 MEMORY| SReclaimable 1778092 1778092 1778092 1778092 MEMORY| MemLikelyFree 127596604 127596604 127596604 127596604 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 Extrapolation method: initial_guess 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 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 Lattice FFT : OFF 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 0.12522521 -5.7227159615 -5.72E+00 2 OT DIIS 0.15E+00 0.0 0.00467603 -5.7621051801 -3.94E-02 3 OT DIIS 0.15E+00 0.0 0.00054488 -5.7621602713 -5.51E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.87367785001192 Repulsive potential energy: 0.06300023657029 Electronic energy: 0.04859851671148 DFTB3 3rd order energy: 0.00005638274334 Dispersion energy: -0.00013755733921 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76216027132601 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.762161297442026 @ 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] -5.762161297442026 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7621612974 OPT| Used time [s] 0.044 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 239 -------------------------- OPTIMIZATION STEP: 1 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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 0.01275110 -5.7677694670 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00449742 -5.7682822192 -5.13E-04 3 OT DIIS 0.15E+00 0.0 0.00076417 -5.7683605439 -7.83E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.86048537845345 Repulsive potential energy: 0.04244500939167 Electronic energy: 0.04976460387562 DFTB3 3rd order energy: 0.00005281074016 Dispersion energy: -0.00013758941451 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76836054386051 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768362871495877 @ 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] -5.768362871495877 OPT| ************************************************************************** OPT| Step number 1 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7683628715 OPT| Effective energy change [hartree] -0.0062015741 OPT| Predicted energy change [hartree] -0.0053643081 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0552031312 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.028 OPT| OPT| Maximum step size 0.0552031312 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0306928454 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0168504320 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0077978622 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 239 -------------------------- OPTIMIZATION STEP: 2 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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 0.00709983 -5.7685470824 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00229532 -5.7686992300 -1.52E-04 3 OT DIIS 0.15E+00 0.0 0.00056159 -5.7687190749 -1.98E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85695674949604 Repulsive potential energy: 0.03834001227210 Electronic energy: 0.04998379888392 DFTB3 3rd order energy: 0.00005147776950 Dispersion energy: -0.00013761432340 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76871907489393 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768720338438057 @ 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] -5.768720338438057 OPT| ************************************************************************** OPT| Step number 2 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687203384 OPT| Effective energy change [hartree] -0.0003574669 OPT| Predicted energy change [hartree] -0.0003407892 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0325176469 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.035 OPT| OPT| Maximum step size 0.0325176469 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0139377979 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0012647133 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0007303735 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 239 -------------------------- OPTIMIZATION STEP: 3 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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 0.00336884 -5.7686793066 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00134614 -5.7687174159 -3.81E-05 3 OT DIIS 0.15E+00 0.0 0.00000421 -5.7687246643 -7.25E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85661710966977 Repulsive potential energy: 0.03796315298403 Electronic energy: 0.05001546400104 DFTB3 3rd order energy: 0.00005144368782 Dispersion energy: -0.00013761534792 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872466434480 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724664404163 @ 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] -5.768724664404163 OPT| ************************************************************************** OPT| Step number 3 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687246644 OPT| Effective energy change [hartree] -0.0000043260 OPT| Predicted energy change [hartree] -0.0000036294 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0032527055 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.030 OPT| OPT| Maximum step size 0.0032527055 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0015543308 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0002356362 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0001240325 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 239 -------------------------- OPTIMIZATION STEP: 4 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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 0.00368016 -5.7686719139 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00142966 -5.7687166732 -4.48E-05 3 OT DIIS 0.15E+00 0.0 0.00008318 -5.7687248175 -8.14E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85655162900935 Repulsive potential energy: 0.03788881824265 Electronic energy: 0.05002416091724 DFTB3 3rd order energy: 0.00005144775013 Dispersion energy: -0.00013761543671 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872481753604 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724845185851 @ 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] -5.768724845185851 OPT| ************************************************************************** OPT| Step number 4 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687248452 OPT| Effective energy change [hartree] -0.0000001808 OPT| Predicted energy change [hartree] -0.0000001811 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0009362382 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.030 OPT| OPT| Maximum step size 0.0009362382 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged YES OPT| OPT| RMS step size 0.0004687934 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0000025496 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0000010551 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 239 ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* write_final_structure: Optimization converged, writing XYZ file gladly: PROJECT-FINAL-1_4.xyz write_final_structure: Optimization converged, writing CIF file gladly: PROJECT-FINAL-1_4.cif write_final_structure: Done! Reevaluating energy at the minimum @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Extrapolation method: ASPC 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 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 Lattice FFT : OFF 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 0.00212121 -5.7687074343 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00081369 -5.7687221963 -1.48E-05 *** SCF run converged in 2 steps *** Core Hamiltonian energy: -5.85655037730926 Repulsive potential energy: 0.03788881824265 Electronic energy: 0.05002551964651 DFTB3 3rd order energy: 0.00005145858236 Dispersion energy: -0.00013761543671 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872219627446 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724827888947 @ 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] -5.768724827888947 ------------------------------------------------------------------------------- - - - 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 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 240 @ 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 0.0% 100.0% 0.0% flops 2 x 2 x 4 2784 0.0% 100.0% 0.0% flops 4 x 4 x 2 11648 0.0% 100.0% 0.0% flops 2 x 4 x 2 11648 0.0% 100.0% 0.0% flops 2 x 4 x 4 13504 0.0% 100.0% 0.0% flops 4 x 4 x 8 18944 0.0% 100.0% 0.0% flops 8 x 4 x 4 23296 0.0% 100.0% 0.0% flops 8 x 4 x 8 23552 0.0% 100.0% 0.0% flops 4 x 4 x 4 28160 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 135.392000E+03 0.0% 100.0% 0.0% flops max/rank 135.392000E+03 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 1304 0.0% 100.0% 0.0% number of processed stacks 791 0.0% 100.0% 0.0% average stack size 0.0 1.6 0.0 marketing flops 141.568000E+03 ------------------------------------------------------------------------------- # multiplications 437 max memory usage/rank 1.240478E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - OFFLOAD MEMPOOL STATISTICS - - - ------------------------------------------------------------------------------- Memory consumption Number of allocations Used [MiB] Size [MiB] ------------------------------------------------------------------------------- Host 1 0 0 - - ------------------------------------------------------------------------------- - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). MEMORY| Estimated peak process memory [MiB] 265 CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, 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. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, 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 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 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 R. Lindh, A. Bernhardsson, G. Karlström, P.-Å. Malmqvist. Chem. Phys. Lett. 241, 423-428 (1995). On the use of a Hessian model function in molecular geometry optimizations. https://doi.org/10.1016/0009-2614(95)00646-L ------------------------------------------------------------------------------- - - - 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 10.287 10.287 ipi_init 1 2.0 0.000 0.000 10.088 10.088 start_server 1 3.0 10.087 10.087 10.087 10.087 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-09-11 08:09:09.582 ***** ** *** *** ** PROGRAM RAN ON 46c23488113d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 789 **** ** ******* ** PROGRAM STOPPED IN /opt/run_server ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.2 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . M. Iannuzzi, J. Wilhelm, F. Stein, A. Bussy, H. Elgabarty, D. Golze, A. Hehn, M. Graml, S. Marek, B. Sertcan Gökmen, C. Schran, H. Forbert, R. Z. Khaliullin, A. Kozhevnikov, M. Taillefumier, R. Meli, V. V. Rybkin, M. Brehm, R. Schade, O. Schütt, J. V. Pototschnig, H. Mirhosseini, A. Knüpfer, D. Marx, M. Krack, J. Hutter, T. D. Kühne. J. Phys. Chem. B 130, 1237-1310 (2026). The CP2K Program Package Made Simple. https://doi.org/10.1021/acs.jpcb.5c05851 L. Wittmann, I. Gordiy, M. Friede, B. Helmich-Paris, S. Grimme, A. Hansen, M. Bursch. Phys. Chem. Chem. Phys. 26, 21379-21394 (2024). Extension of the D3 and D4 London dispersion corrections to the full actinides series. https://doi.org/10.1039/d4cp01514b T. D. Kühne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schütt, 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. Müller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Glöß, 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 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 0.005 0.005 0.279 0.279 run_driver 1 2.0 0.001 0.001 0.196 0.196 qs_forces 6 3.0 0.000 0.000 0.180 0.180 qs_energies 6 4.0 0.000 0.000 0.176 0.176 scf_env_do_scf 6 5.0 0.000 0.000 0.155 0.155 dbcsr_multiply_generic 437 11.6 0.009 0.009 0.127 0.127 scf_env_do_scf_inner_loop 17 6.0 0.001 0.001 0.123 0.123 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 qs_init_subsys 1 2.0 0.001 0.001 0.078 0.078 ot_mini 17 10.0 0.000 0.000 0.075 0.075 qs_dispersion_pairpot_init 1 3.0 0.066 0.066 0.066 0.066 qs_ot_get_derivative 17 11.0 0.000 0.000 0.061 0.061 make_m2s 874 12.6 0.004 0.004 0.054 0.054 qs_ot_get_derivative_taylor 17 12.0 0.000 0.000 0.038 0.038 multiply_cannon 437 12.6 0.018 0.018 0.032 0.032 init_scf_loop 6 6.0 0.000 0.000 0.031 0.031 make_images 874 13.6 0.011 0.011 0.031 0.031 prepare_preconditioner 6 7.0 0.000 0.000 0.022 0.022 qs_ot_get_p 23 9.5 0.000 0.000 0.020 0.020 dbcsr_finalize 1119 12.1 0.004 0.004 0.017 0.017 cp_dbcsr_sm_fm_multiply 33 9.4 0.000 0.000 0.015 0.015 readbuffer_s 26 3.0 0.014 0.014 0.014 0.014 dbcsr_create_new 5280 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 0.014 0.014 dbcsr_make_dense_low 991 14.8 0.003 0.003 0.014 0.014 subspace_eigenvalues_ks_dbcsr 12 8.5 0.000 0.000 0.014 0.014 make_preconditioner 6 8.0 0.000 0.000 0.013 0.013 ot_diis_step 17 11.0 0.000 0.000 0.013 0.013 init_scf_run 6 5.0 0.000 0.000 0.013 0.013 scf_env_initial_rho_setup 6 6.0 0.000 0.000 0.013 0.013 copy_dbcsr_to_fm 101 9.7 0.001 0.001 0.011 0.011 wfi_extrapolate 6 7.0 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 dbcsr_complete_redistribute 194 10.9 0.003 0.003 0.010 0.010 dbcsr_merge_all 864 13.9 0.008 0.008 0.010 0.010 make_dense_data 991 15.8 0.004 0.004 0.010 0.010 dbcsr_iterator_start 5119 14.5 0.008 0.008 0.009 0.009 calculate_dm_sparse 23 8.7 0.000 0.000 0.008 0.008 cp_dbcsr_sm_fm_multiply_core 33 10.4 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 copy_fm_to_dbcsr 93 10.0 0.000 0.000 0.007 0.007 rebuild_ks_matrix 23 7.2 0.000 0.000 0.007 0.007 build_gfn1_xtb_ks_matrix 23 8.2 0.000 0.000 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 dbcsr_data_release 26655 14.8 0.006 0.006 0.006 0.006 dbcsr_iterator_stop 5119 14.5 0.005 0.005 0.006 0.006 make_images_data 874 14.6 0.002 0.002 0.006 0.006 cp_dbcsr_plus_fm_fm_t 12 8.0 0.000 0.000 0.006 0.006 dbcsr_destroy 5085 12.8 0.004 0.004 0.006 0.006 dbcsr_make_dense 311 13.3 0.001 0.001 0.006 0.006 ot_scf_init 6 7.0 0.000 0.000 0.006 0.006 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-09-11 08:09:09.586 ***** ** *** *** ** PROGRAM RAN ON 46c23488113d ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 792 **** ** ******* ** 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 b0f0863 works fine. Status: OK ---> Removed intermediate container 46c23488113d ---> 05e71c5c67a8 Step 41/42 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 955b505f60fa ---> Removed intermediate container 955b505f60fa ---> d293c9d42cbb Step 42/42 : ENTRYPOINT [] ---> Running in 917d9e4b58aa ---> Removed intermediate container 917d9e4b58aa ---> 09c9c6b0fc01 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 09c9c6b0fc01 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: 2026-09-11 08:10:38+00:00