StartDate: 2026-03-15 06:29:21+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: eeadd9fdbbb203edce77f8d85748c3440d47b5c1 CommitTime: 2026-03-14 18:14:28 +0100 CommitAuthor: Matthias Krack CommitSubject: Fix occupied orbital printout for GUESS atomic and RESTART off #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=eeadd9fdbbb203edce77f8d85748c3440d47b5c1 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 413.3MB Step 1/41 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 01d7766a2e4a: Pulling fs layer 01d7766a2e4a: Verifying Checksum 01d7766a2e4a: Download complete 01d7766a2e4a: Pull complete Digest: sha256:d1e2e92c075e5ca139d51a140fff46f84315c0fdce203eab2807c7e495eff4f9 Status: Downloaded newer image for ubuntu:24.04 ---> bbdabce66f1b Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 59b2c3e23343 Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 92604c5b79e9 Step 4/41 : RUN ./install_requirements.sh ubuntu:24.04 ---> Using cache ---> 806332e63eae Step 5/41 : RUN mkdir scripts ---> Using cache ---> 1db2cf3b9bc4 Step 6/41 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./tools/toolchain/scripts/generate_cmake_options.sh ./scripts/ ---> Using cache ---> 2290bd75c4e4 Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 5a570f901fba Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=no --with-dbcsr --with-gcc=system --dry-run --list-cmake-options=no ---> Using cache ---> 715d27bd46b5 Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> b62e18e6dca8 Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 895cd524dfca Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 956993ab5fa2 Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 38a765398f1a Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> d5bec32251ff Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> 9e03a9bc57cc Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> a075099d9862 Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> d8d2e7f9eb8d Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> deae048166aa Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 293c51e7fc0f Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> d4a7dea717f5 Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> b1cbdac5eeb3 Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> d226098a363a Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 699d59cdf58e Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 83c1c1e6873c Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> 9a1b8a596a61 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> eaad2c1cae9b Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> ff1e40676ed1 Step 27/41 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> 31cb334cd477 Step 28/41 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 3022ecfea173 Step 29/41 : WORKDIR /opt/cp2k ---> Using cache ---> 4b48ef98be72 Step 30/41 : COPY ./src ./src ---> Using cache ---> 8d99caecc73f Step 31/41 : COPY ./data ./data ---> Using cache ---> 36395e7dd902 Step 32/41 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> f8b0ca84e468 Step 33/41 : COPY ./cmake ./cmake ---> Using cache ---> c37c38c2f0d0 Step 34/41 : COPY ./CMakeLists.txt . ---> Using cache ---> d427aede1da7 Step 35/41 : COPY ./tools/docker/scripts/build_cp2k.sh . ---> Using cache ---> 9d5859848f6f Step 36/41 : RUN ./build_cp2k.sh toolchain ssmp ---> Running in 6cf204c5e717 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.3.0 -- The C compiler identification is GNU 13.3.0 -- The CXX compiler identification is GNU 13.3.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/bin/gcc - skipped -- Detecting C compile features -- Detecting C compile features - done -- Detecting CXX compiler ABI info -- Detecting CXX compiler ABI info - done -- Check for working CXX compiler: /usr/bin/g++ - skipped -- Detecting CXX compile features -- Detecting CXX compile features - done -- Found PkgConfig: /usr/bin/pkg-config (found version "1.8.1") -- Found Python: /usr/bin/python3.12 (found version "3.12.3") found components: Interpreter -- Performing Test CMAKE_HAVE_LIBC_PTHREAD -- Performing Test CMAKE_HAVE_LIBC_PTHREAD - Success -- Found Threads: TRUE -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Could NOT find MKL (missing: CP2K_MKL_INCLUDE_DIRS) -- Checking for module 'openblas' -- Found openblas, version 0.3.31 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.31/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Checking for module 'libxsmm-shared' -- Found libxsmm-shared, version 1.17.0 -- Checking for module 'libxsmmf-shared' -- Found libxsmmf-shared, version 1.17.0 -- Checking for module 'libxsmmext-shared' -- Found libxsmmext-shared, version 1.17.0 -- Checking for module 'libxsmmnoblas-shared' -- Found libxsmmnoblas-shared, version 1.17.0 -- Found LibXSMM: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include -- Using LIBXSMM for Small Matrix Multiplication ------------------------------------------------------------ - OPENMP - ------------------------------------------------------------ -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX ------------------------------------------------------------ - 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") -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "2.1.0") 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-3.3.10/include -- Checking for module 'libint2' -- Package 'libint2', required by 'virtual:world', not found -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- mctc-lib: Find installed package -- multicharge: Find installed package -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Checking for module 'trexio' -- Found trexio, version 2.6.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.6.0/include;/opt/cp2k-toolchain/install/hdf5-2.1.0/include -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.31/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. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.31/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.31/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.31/lib/libopenblas.so - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - Spglib - include directories: /opt/cp2k-toolchain/install/spglib-2.7.0/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 - version: 2.1.0 - include directories: /opt/cp2k-toolchain/install/hdf5-2.1.0/include - libraries: hdf5-shared;hdf5_fortran-shared - FFTW3 - include directories: /opt/cp2k-toolchain/install/fftw-3.3.10/include - libraries: /opt/cp2k-toolchain/install/fftw-3.3.10/lib/libfftw3.a - LIBXSMM - include directories: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/include - libraries: /opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmext.so;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so;/opt/cp2k-toolchain/install/libxsmm-e0c4a2389afba36c453233ad7de07bd92c715bec/lib/libxsmmf.so;:libxsmmext.a;:libxsmm.a;/usr/lib/x86_64-linux-gnu/libpthread.a;/usr/lib/x86_64-linux-gnu/librt.a;/usr/lib/x86_64-linux-gnu/libdl.a;/usr/lib/x86_64-linux-gnu/libm.so;/usr/lib/x86_64-linux-gnu/libc.so - DFTD4 - include directories : /opt/cp2k-toolchain/install/tblite-0.5.0/include;/opt/cp2k-toolchain/install/tblite-0.5.0/include/dftd4/GNU-13.3.0 - libraries : - DeePMD - ACE - include directories: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include - libraries: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a;/opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a - TBLITE : - include directories : /opt/cp2k-toolchain/install/tblite-0.5.0/include;/opt/cp2k-toolchain/install/tblite-0.5.0/include/tblite/GNU-13.3.0 - tblite libraries : - Libint2 - include directories: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/include - libraries: /opt/cp2k-toolchain/install/libint-v2.13.1-cp2k-lmax-5/lib/libint2.a - Libvori - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - TREXIO - include directories: /opt/cp2k-toolchain/install/trexio-2.6.0/include;/opt/cp2k-toolchain/install/hdf5-2.1.0/include - libraries: /opt/cp2k-toolchain/install/trexio-2.6.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-2.1.0/lib/libhdf5.so - GreenX - include directories: /opt/cp2k-toolchain/install/greenX-2.2/include/modules - libraries: /opt/cp2k-toolchain/install/greenX-2.2/lib/libGXCommon.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_minimax.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - PEXSI - SIRIUS - LibSMEAGOL - COSMA - SpLA - MiMiC - openPMD - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED After building CP2K the regtests can be run with the following command: ./tests/do_regtest.py /opt/cp2k/bin ssmp -- Configuring done (4.8s) -- Generating done (0.4s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 6cf204c5e717 ---> 171c2de89ee5 Step 37/41 : COPY ./tests ./tests ---> c813fe5cd724 Step 38/41 : COPY ./tools/docker/scripts/test_i-pi.sh ./ ---> cfca9889fc9a Step 39/41 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in a829c39b5eed ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 33184 files and directories currently installed.) Preparing to unpack .../00-python3.12-dev_3.12.3-1ubuntu0.12_amd64.deb ... Unpacking python3.12-dev (3.12.3-1ubuntu0.12) over (3.12.3-1ubuntu0.11) ... Preparing to unpack .../01-libpython3.12-dev_3.12.3-1ubuntu0.12_amd64.deb ... Unpacking libpython3.12-dev:amd64 (3.12.3-1ubuntu0.12) over (3.12.3-1ubuntu0.11) ... Preparing to unpack .../02-libpython3.12t64_3.12.3-1ubuntu0.12_amd64.deb ... 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Setting up libpython3.12-dev:amd64 (3.12.3-1ubuntu0.12) ... Setting up python3-venv (3.12.3-0ubuntu2.1) ... Setting up python3.12-dev (3.12.3-1ubuntu0.12) ... Processing triggers for libc-bin (2.39-0ubuntu8.7) ... ========== 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 2026-03-15 06:38:44.491 ***** ** *** *** ** PROGRAM STARTED ON a829c39b5eed ** **** ****** 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 2026.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc ace deepmd xsmm spglib libdftd4 mctc-li CP2K| b tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-03-15 06:31:27 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| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of 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 131907776 131907776 131907776 131907776 MEMORY| MemFree 92102436 92102436 92102436 92102436 MEMORY| Buffers 728360 728360 728360 728360 MEMORY| Cached 34144192 34144192 34144192 34144192 MEMORY| Slab 2411948 2411948 2411948 2411948 MEMORY| SReclaimable 2074408 2074408 2074408 2074408 MEMORY| MemLikelyFree 129049396 129049396 129049396 129049396 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: 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 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: 13.00586552084396 Hartree energy: 17.86025730667648 Exchange-correlation energy: -4.17197928931150 Total energy: -17.13874692073701 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.138750708360838 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 13.00919301162567 Hartree energy: 17.85834051072415 Exchange-correlation energy: -4.17257598066298 Total energy: -17.13793290321679 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.137933646773764 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 13.00549662107132 Hartree energy: 17.86204484265414 Exchange-correlation energy: -4.17099755651431 Total energy: -17.13634651615878 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.136348634386952 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 12.99330584475681 Hartree energy: 17.87073323479617 Exchange-correlation energy: -4.16601530415407 Total energy: -17.13486666101162 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.134868928847201 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 12.96581237786328 Hartree energy: 17.89185897138753 Exchange-correlation energy: -4.15815839601990 Total energy: -17.13337750328614 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133380399481194 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 12.93950478167750 Hartree energy: 17.91170154127631 Exchange-correlation energy: -4.14994740913096 Total energy: -17.13163156737554 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.131638865310112 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 12.92232409924626 Hartree energy: 17.92537274083159 Exchange-correlation energy: -4.14519010369515 Total energy: -17.13038375131420 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130385143539336 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 12.91775469301711 Hartree energy: 17.92864375805688 Exchange-correlation energy: -4.14327785649715 Total energy: -17.12976989811027 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.129771632381097 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 12.91038953436416 Hartree energy: 17.93376364674501 Exchange-correlation energy: -4.14210254211805 Total energy: -17.13083986335229 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130841965814401 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: 12.91487485241278 Hartree energy: 17.92901877654960 Exchange-correlation energy: -4.14323641647759 Total energy: -17.13223329950290 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.132240779438067 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 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: -4.14838508280952 Total energy: -17.13396119379629 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133962641761983 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 3.1.10 -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ # Unable to retrieve Git information. # # Simulation information: # Machine Name: a829c39b5eed # Working Directory: /opt/i-pi/examples/clients/cp2k/nvt_cl # Date and Time: 2026-03-15 06:38:34 @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', 56282). Now hand-shaking. @interfacesocket.pool_update: Handshaking was successful. Added to the client list. @interfacesocket.dispatch_free_client: 26/03/15-06:38:45 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 56282)) @interfacesocket.dispatch_free_client: 26/03/15-06:38:45 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2068.786222994188 @simulation.run: Average timings at MD step 0. t/step: 1.51773e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:45 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2069.2926796832476 @simulation.run: Average timings at MD step 1. t/step: 1.29854e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:45 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2068.850625295787 @simulation.run: Average timings at MD step 2. t/step: 1.39966e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2067.450226558274 @simulation.run: Average timings at MD step 3. t/step: 1.40330e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2065.1170096593883 @simulation.run: Average timings at MD step 4. t/step: 1.19977e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2059.645869241273 @simulation.run: Average timings at MD step 5. t/step: 1.61477e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2052.947384262936 @simulation.run: Average timings at MD step 6. t/step: 1.37039e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2050.7339570205086 @simulation.run: Average timings at MD step 7. t/step: 1.51205e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2050.648612075377 @simulation.run: Average timings at MD step 8. t/step: 1.06410e-01 @interfacesocket.dispatch_free_client: 26/03/15-06:38:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 56282)) ThermoCL inherent dissipation time scale: 2049.5569903494365 @simulation.run: Average timings at MD step 9. t/step: 1.57732e-01 @softexit.trigger: SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 133247807272768)> @ SIMULATION: Exiting cleanly. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 4 x 4 25600 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 1.392464E+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] Device 6 0 0 Host 6 0 0 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 263 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.1 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 2.335 2.335 run_driver 1 2.0 0.002 0.002 2.309 2.309 readbuffer_s 57 3.0 1.182 1.182 1.182 1.182 qs_forces 11 3.0 0.001 0.001 1.124 1.124 qs_energies 11 4.0 0.000 0.000 0.910 0.910 scf_env_do_scf 11 5.0 0.000 0.000 0.769 0.769 scf_env_do_scf_inner_loop 35 6.0 0.001 0.001 0.632 0.632 rebuild_ks_matrix 46 7.3 0.000 0.000 0.423 0.423 qs_ks_build_kohn_sham_matrix 46 8.3 0.002 0.002 0.423 0.423 sum_up_and_integrate 46 9.3 0.000 0.000 0.291 0.291 integrate_v_rspace 46 10.3 0.001 0.001 0.290 0.290 qs_rho_update_rho_low 46 7.2 0.000 0.000 0.272 0.272 calculate_rho_elec 46 8.2 0.009 0.009 0.272 0.272 dbcsr_multiply_generic 866 11.7 0.018 0.018 0.269 0.269 qs_ks_update_qs_env 46 7.0 0.000 0.000 0.248 0.248 qs_scf_new_mos 35 7.0 0.000 0.000 0.245 0.245 qs_scf_loop_do_ot 35 8.0 0.000 0.000 0.245 0.245 grid_integrate_task_list 46 11.3 0.239 0.239 0.239 0.239 ot_scf_mini 35 9.0 0.000 0.000 0.233 0.233 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.177 0.177 grid_collocate_task_list 46 9.2 0.174 0.174 0.174 0.174 fft_wrap_pw1pw2 471 10.9 0.001 0.001 0.172 0.172 ot_mini 35 10.0 0.000 0.000 0.161 0.161 fft_wrap_pw1pw2_100 195 11.4 0.007 0.007 0.153 0.153 init_scf_loop 11 6.0 0.000 0.000 0.136 0.136 qs_ot_get_derivative 35 11.0 0.000 0.000 0.129 0.129 make_m2s 1732 12.7 0.009 0.009 0.113 0.113 fft3d_s 472 12.9 0.100 0.100 0.103 0.103 density_rs2pw 46 9.2 0.001 0.001 0.089 0.089 init_scf_run 11 5.0 0.000 0.000 0.086 0.086 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.086 0.086 wfi_extrapolate 11 7.0 0.000 0.000 0.073 0.073 multiply_cannon 866 12.7 0.041 0.041 0.071 0.071 make_images 1732 13.7 0.023 0.023 0.064 0.064 potential_pw2rs 46 11.3 0.001 0.001 0.050 0.050 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-03-15 06:38:47.015 ***** ** *** *** ** PROGRAM RAN ON a829c39b5eed ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 780 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly. I-PI reports success. Restartable as is: NO.'. Cleaning up. @interfacesocket.close: Shutting down the driver interface. @simulation.softexit: Saving the latest status at the end of the step CP2K exit code: 0 i-Pi exit code: 0 i-Pi commit fce2364 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 2026-03-15 06:38:48.177 ***** ** *** *** ** PROGRAM STARTED ON a829c39b5eed ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 789 **** ** ******* ** PROGRAM STARTED IN /opt/run_server CP2K| version string: CP2K version 2026.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc ace deepmd xsmm spglib libdftd4 mctc-li CP2K| b tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-03-15 06:31:27 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| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of 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 131907776 131907776 131907776 131907776 MEMORY| MemFree 92098480 92098480 92098480 92098480 MEMORY| Buffers 728360 728360 728360 728360 MEMORY| Cached 34142980 34142980 34142980 34142980 MEMORY| Slab 2411452 2411452 2411452 2411452 MEMORY| SReclaimable 2073856 2073856 2073856 2073856 MEMORY| MemLikelyFree 129043676 129043676 129043676 129043676 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. @ i-PI SERVER BEING STARTED @ HOSTNAME: /tmp/qiskit_myHost @ PORT: 8421 @ UNIX SOCKET: T DBCSR| CPU Multiplication driver 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 2026-03-15 06:38:58.179 ***** ** *** *** ** PROGRAM STARTED ON a829c39b5eed ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 791 **** ** ******* ** PROGRAM STARTED IN /opt/run_client CP2K| version string: CP2K version 2026.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc ace deepmd xsmm spglib libdftd4 mctc-li CP2K| b tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2026-03-15 06:31:27 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| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of 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 131907776 131907776 131907776 131907776 MEMORY| MemFree 91561520 91561520 91561520 91561520 MEMORY| Buffers 728364 728364 728364 728364 MEMORY| Cached 34143632 34143632 34143632 34143632 MEMORY| Slab 2411332 2411332 2411332 2411332 MEMORY| SReclaimable 2073868 2073868 2073868 2073868 MEMORY| MemLikelyFree 128507384 128507384 128507384 128507384 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 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: -5.87367785001194 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: -5.76216027132602 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.762161297442042 @ 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] -5.762161297442042 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7621612974 OPT| Used time [s] 0.041 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 234 -------------------------- 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 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 0.01274948 -5.7677695772 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00449677 -5.7682821955 -5.13E-04 3 OT DIIS 0.15E+00 0.0 0.00076413 -5.7683604972 -7.83E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.86048486840489 Repulsive potential energy: 0.04244445934026 Electronic energy: 0.04976469021931 DFTB3 3rd order energy: 0.00005281100609 Dispersion energy: -0.00013758941066 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76836049724988 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768362824631735 @ 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] -5.768362824631735 OPT| ************************************************************************** OPT| Step number 1 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7683628246 OPT| Effective energy change [hartree] -0.0062015272 OPT| Predicted energy change [hartree] -0.0053645751 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0551920110 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.031 OPT| OPT| Maximum step size 0.0551920110 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0306943252 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0168506590 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0077978934 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 234 -------------------------- 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 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 0.00709821 -5.7685471865 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00229467 -5.7686992615 -1.52E-04 3 OT DIIS 0.15E+00 0.0 0.00056150 -5.7687190950 -1.98E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85695636506013 Repulsive potential energy: 0.03833955889284 Electronic energy: 0.04998384756894 DFTB3 3rd order energy: 0.00005147795733 Dispersion energy: -0.00013761432075 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76871909496177 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768720358096846 @ 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] -5.768720358096846 OPT| ************************************************************************** OPT| Step number 2 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687203581 OPT| Effective energy change [hartree] -0.0003575335 OPT| Predicted energy change [hartree] -0.0003408064 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0325192876 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.032 OPT| OPT| Maximum step size 0.0325192876 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0139386424 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0012648921 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0007305486 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 234 -------------------------- 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 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 0.00336997 -5.7686792808 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00134659 -5.7687174155 -3.81E-05 3 OT DIIS 0.15E+00 0.0 0.00000422 -5.7687246688 -7.25E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85661660109656 Repulsive potential energy: 0.03796258421535 Electronic energy: 0.05001551957796 DFTB3 3rd order energy: 0.00005144383237 Dispersion energy: -0.00013761534616 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872466881704 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724668876700 @ 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] -5.768724668876700 OPT| ************************************************************************** OPT| Step number 3 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687246689 OPT| Effective energy change [hartree] -0.0000043108 OPT| Predicted energy change [hartree] -0.0000036300 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0032523008 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.032 OPT| OPT| Maximum step size 0.0032523008 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0015540710 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0002356056 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0001240169 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 234 -------------------------- 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 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 0.00368049 -5.7686719042 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00142979 -5.7687166716 -4.48E-05 3 OT DIIS 0.15E+00 0.0 0.00008318 -5.7687248175 -8.15E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85655112863467 Repulsive potential energy: 0.03788826097763 Electronic energy: 0.05002421771167 DFTB3 3rd order energy: 0.00005144789596 Dispersion energy: -0.00013761543496 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872481748435 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724845135206 @ 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] -5.768724845135206 OPT| ************************************************************************** OPT| Step number 4 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7687248451 OPT| Effective energy change [hartree] -0.0000001763 OPT| Predicted energy change [hartree] -0.0000001811 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0009360271 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.032 OPT| OPT| Maximum step size 0.0009360271 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged YES OPT| OPT| RMS step size 0.0004686839 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0000025492 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0000010549 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 234 ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA 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 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 0.00212125 -5.7687074337 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00081371 -5.7687221961 -1.48E-05 *** SCF run converged in 2 steps *** Core Hamiltonian energy: -5.85654987679350 Repulsive potential energy: 0.03788826097763 Electronic energy: 0.05002557640752 DFTB3 3rd order energy: 0.00005145872806 Dispersion energy: -0.00013761543496 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76872219611524 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768724827840833 @ 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] -5.768724827840833 ------------------------------------------------------------------------------- - - - 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] 235 @ 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 1.248657E+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] Device 1 0 0 Host 1 0 0 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 249 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2026.1 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 ------------------------------------------------------------------------------- - - - 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 10.242 10.242 ipi_init 1 2.0 0.000 0.000 10.047 10.047 start_server 1 3.0 10.047 10.047 10.047 10.047 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-03-15 06:38:58.605 ***** ** *** *** ** PROGRAM RAN ON a829c39b5eed ** **** ****** 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 2026.1 (Development Version), the CP2K developers group (2026). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme. ChemRxiv, (2019). A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules. https://doi.org/10.26434/chemrxiv.8326202.v1 S. Grimme, C. Bannwarth, P. Shushkov. J. Chem. Theory Comput. 13, 1989 (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). https://doi.org/10.1021/acs.jctc.7b00118 L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme. Phys. Chem. Chem. Phys. 19, 32184-32215 (2017). A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. https://doi.org/10.1039/C7CP04913G V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 S. Grimme, S. Ehrlich, L. Goerigk. J. Comput. Chem. 32, 1456 (2011). Effect of the damping function in dispersion corrected density functional theory. https://doi.org/10.1002/jcc.21759 S. Grimme, J. Antony, S. Ehrlich, H. Krieg. J. Chem. Phys. 132, 154104 (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. https://doi.org/10.1063/1.3382344 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 0.242 0.242 run_driver 1 2.0 0.001 0.001 0.191 0.191 qs_forces 6 3.0 0.000 0.000 0.184 0.184 qs_energies 6 4.0 0.000 0.000 0.180 0.180 scf_env_do_scf 6 5.0 0.000 0.000 0.161 0.161 dbcsr_multiply_generic 437 11.6 0.009 0.009 0.133 0.133 scf_env_do_scf_inner_loop 17 6.0 0.001 0.001 0.128 0.128 qs_scf_new_mos 17 7.0 0.000 0.000 0.118 0.118 qs_scf_loop_do_ot 17 8.0 0.000 0.000 0.118 0.118 ot_scf_mini 17 9.0 0.000 0.000 0.113 0.113 ot_mini 17 10.0 0.000 0.000 0.078 0.078 qs_ot_get_derivative 17 11.0 0.000 0.000 0.065 0.065 make_m2s 874 12.6 0.004 0.004 0.056 0.056 qs_init_subsys 1 2.0 0.001 0.001 0.046 0.046 qs_ot_get_derivative_taylor 17 12.0 0.000 0.000 0.040 0.040 qs_dispersion_pairpot_init 1 3.0 0.040 0.040 0.040 0.040 multiply_cannon 437 12.6 0.021 0.021 0.035 0.035 init_scf_loop 6 6.0 0.000 0.000 0.032 0.032 make_images 874 13.6 0.011 0.011 0.031 0.031 prepare_preconditioner 6 7.0 0.000 0.000 0.023 0.023 qs_ot_get_p 23 9.5 0.000 0.000 0.022 0.022 dbcsr_finalize 1119 12.1 0.005 0.005 0.019 0.019 cp_dbcsr_sm_fm_multiply 33 9.4 0.000 0.000 0.015 0.015 apply_preconditioner_dbcsr 23 12.0 0.000 0.000 0.015 0.015 apply_all 23 13.0 0.000 0.000 0.015 0.015 dbcsr_make_dense_low 991 14.8 0.003 0.003 0.015 0.015 dbcsr_create_new 5280 13.6 0.011 0.011 0.015 0.015 dbcsr_make_images_dense 680 14.0 0.002 0.002 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 0.014 0.014 ot_diis_step 17 11.0 0.000 0.000 0.013 0.013 init_scf_run 6 5.0 0.000 0.000 0.012 0.012 scf_env_initial_rho_setup 6 6.0 0.000 0.000 0.012 0.012 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 0.011 0.011 dbcsr_merge_all 864 13.9 0.009 0.009 0.011 0.011 copy_dbcsr_to_fm 101 9.7 0.001 0.001 0.011 0.011 make_dense_data 991 15.8 0.004 0.004 0.010 0.010 dbcsr_complete_redistribute 194 10.9 0.003 0.003 0.010 0.010 wfi_extrapolate 6 7.0 0.000 0.000 0.010 0.010 dbcsr_iterator_start 5124 14.5 0.008 0.008 0.010 0.010 dbcsr_add_d 250 12.4 0.000 0.000 0.009 0.009 dbcsr_add_anytype 250 13.4 0.001 0.001 0.008 0.008 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 make_full_all 6 9.0 0.000 0.000 0.008 0.008 copy_fm_to_dbcsr 93 10.0 0.000 0.000 0.007 0.007 make_images_data 874 14.6 0.002 0.002 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 readbuffer_s 26 3.0 0.006 0.006 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_iterator_stop 5124 14.5 0.005 0.005 0.006 0.006 dbcsr_data_release 26660 14.8 0.006 0.006 0.006 0.006 dbcsr_make_undense 311 13.3 0.003 0.003 0.006 0.006 ot_scf_init 6 7.0 0.000 0.000 0.006 0.006 dbcsr_make_dense 311 13.3 0.001 0.001 0.006 0.006 qs_ks_update_qs_env 23 7.0 0.000 0.000 0.005 0.005 write_mo_set_to_restart 17 7.0 0.001 0.001 0.005 0.005 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2026-03-15 06:38:58.608 ***** ** *** *** ** PROGRAM RAN ON a829c39b5eed ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 791 **** ** ******* ** 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 fce2364 works fine. Status: OK ---> Removed intermediate container a829c39b5eed ---> b24bed8532c1 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 851e1f9e78e2 ---> Removed intermediate container 851e1f9e78e2 ---> c0138ac78f8d Step 41/41 : ENTRYPOINT [] ---> Running in ea9c7eb0d5ed ---> Removed intermediate container ea9c7eb0d5ed ---> 3c4276456825 [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 3c4276456825 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: 2026-03-15 06:40:09+00:00