StartDate: 2025-10-14 06:04:14+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: b5558c7a5305f870c8412a8d769807367ebc0b75 CommitTime: 2025-10-13 13:41:03 +0200 CommitAuthor: Max Graml CommitSubject: BSE: update H2 example in manual #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=b5558c7a5305f870c8412a8d769807367ebc0b75 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 407.7MB Step 1/43 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 4b3ffd8ccb52: Pulling fs layer 4b3ffd8ccb52: Verifying Checksum 4b3ffd8ccb52: Download complete 4b3ffd8ccb52: Pull complete Digest: sha256:66460d557b25769b102175144d538d88219c077c678a49af4afca6fbfc1b5252 Status: Downloaded newer image for ubuntu:24.04 ---> 97bed23a3497 Step 2/43 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 6f0454ac84ed Step 3/43 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> f5755b56d601 Step 4/43 : RUN ./install_requirements.sh ubuntu:24.04 ---> Using cache ---> 20fb8691e74b Step 5/43 : RUN mkdir scripts ---> Using cache ---> 13dd877d9d36 Step 6/43 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> aeac9e5364c6 Step 7/43 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> d424cac8b24a Step 8/43 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=no --with-dbcsr --with-gcc=system --dry-run ---> Using cache ---> 3340fe65524a Step 9/43 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> 1fec354d6ecd Step 10/43 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 21df93c53116 Step 11/43 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 2d8fb453c990 Step 12/43 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> 0f36c9df4b20 Step 13/43 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> 26deda8f0ae3 Step 14/43 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> d87be495cdce Step 15/43 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 8a47e5d4c6c0 Step 16/43 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> c2cd57b962f4 Step 17/43 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 80f84245e1f8 Step 18/43 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 7834b4c8def9 Step 19/43 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 9ffcc04a3ba5 Step 20/43 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> c5e4bad407fa Step 21/43 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> fb863ab1bddf Step 22/43 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 5a46234329da Step 23/43 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> ad65177ad235 Step 24/43 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> e5b70f0717f0 Step 25/43 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> edea02ff4836 Step 26/43 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 601c6e920f43 Step 27/43 : COPY ./tools/toolchain/scripts/stage9/ ./scripts/stage9/ ---> Using cache ---> e4f86bc25c5b Step 28/43 : RUN ./scripts/stage9/install_stage9.sh && rm -rf ./build ---> Using cache ---> 3b79f6805b48 Step 29/43 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> facdacc9b313 Step 30/43 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 1057db44407c Step 31/43 : WORKDIR /opt/cp2k ---> Using cache ---> 27d25e3a911f Step 32/43 : COPY ./src ./src ---> Using cache ---> 24258a2a7ad2 Step 33/43 : COPY ./data ./data ---> Using cache ---> c03826286d5d Step 34/43 : COPY ./tests ./tests ---> Using cache ---> 746e2c987d95 Step 35/43 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> eb2c9801a9c2 Step 36/43 : COPY ./cmake ./cmake ---> Using cache ---> 0bc7c4226dcf Step 37/43 : COPY ./CMakeLists.txt . ---> Using cache ---> e10a19a111de Step 38/43 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh . ---> Using cache ---> 699e3c5af0f4 Step 39/43 : RUN ./build_cp2k_cmake.sh toolchain ssmp ---> Running in 9950a1bd6799 ==================== 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 0.3.30 -- Found OpenBLAS: /opt/cp2k-toolchain/install/openblas-0.3.30/include -- Found Blas: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- Found Lapack: /opt/cp2k-toolchain/install/openblas-0.3.30/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") ------------------------------------------------------------ - Other dependencies - ------------------------------------------------------------ -- Found HDF5: hdf5-shared;hdf5_fortran-shared (found version "1.14.6") found components: C Fortran -- Found LibVORI: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a -- Checking for one of the modules 'fftw3' -- Checking for one of the modules 'fftw3f' -- Checking for one of the modules 'fftw3l' -- Checking for one of the modules 'fftw3q' -- Found Fftw: /opt/cp2k-toolchain/install/fftw-3.3.10/include -- Checking for module 'libint2' -- Found libint2, version 2.6.0 -- Found Libint2: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 -- Component omp of Spglib: NOT FOUND -- Component fortran of Spglib: FOUND (LIB_TYPE: static) -- Found package: Spglib -- Looking for Fortran sgemm -- Looking for Fortran sgemm - not found -- Looking for Fortran sgemm -- Looking for Fortran sgemm - found -- Found BLAS: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so -- mctc-lib: Find installed package -- multicharge: Find installed package -- Looking for Fortran cheev -- Looking for Fortran cheev - found -- Found LAPACK: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so;-lm;-ldl -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/include -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libpace.a -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libyaml-cpp-pace.a -- Found ACE: /opt/cp2k-toolchain/install/lammps-user-pace-v.2023.11.25.fix2/lib/libcnpy.a -- Checking for module 'mpi-c' -- Package 'mpi-c', required by 'virtual:world', not found -- Could NOT find MPI_C (missing: MPI_C_LIB_NAMES MPI_C_HEADER_DIR MPI_C_WORKS) -- Checking for module 'mpi-cxx' -- Package 'mpi-cxx', required by 'virtual:world', not found -- Could NOT find MPI_CXX (missing: MPI_CXX_LIB_NAMES MPI_CXX_HEADER_DIR MPI_CXX_WORKS) -- Checking for module 'mpi-fort' -- Package 'mpi-fort', required by 'virtual:world', not found -- Could NOT find MPI_Fortran (missing: MPI_Fortran_LIB_NAMES MPI_Fortran_F77_HEADER_DIR MPI_Fortran_MODULE_DIR MPI_Fortran_WORKS) -- Could NOT find MPI (missing: MPI_C_FOUND MPI_CXX_FOUND MPI_Fortran_FOUND CXX C Fortran) -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: CXX C Fortran -- Found Torch: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so -- Torch setting CMAKE_CXX_STANDARD to 17 -- Checking for module 'trexio' -- Found trexio, version 2.5.0 -- Found TrexIO: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.6/include -- Setting build type to 'Release' as none was specified. -- Performing Test f2008-norm2 -- Performing Test f2008-norm2 - Success -- Performing Test f2008-block_construct -- Performing Test f2008-block_construct - Success -- Performing Test f2008-contiguous -- Performing Test f2008-contiguous - Success -- Performing Test f95-reshape-order-allocatable -- Performing Test f95-reshape-order-allocatable - Success -- FYPP preprocessor found. -------------------------------------------------------------------- - - - Summary of enabled dependencies - - - -------------------------------------------------------------------- - BLAS - vendor: OpenBLAS - include directories: /opt/cp2k-toolchain/install/openblas-0.3.30/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so - LAPACK - include directories: /opt/cp2k-toolchain/install/openblas-0.3.30/include - libraries: /opt/cp2k-toolchain/install/openblas-0.3.30/lib/libopenblas.so - LibXC - version: 7.0.0 - include directories: /opt/cp2k-toolchain/install/libxc-7.0.0/include/ - libraries: /opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxcf03.a;/opt/cp2k-toolchain/install/libxc-7.0.0/lib/libxc.a - Spglib - include directories: /opt/cp2k-toolchain/install/spglib-2.5.0/include - LibTorch - extra CXX flags: -D_GLIBCXX_USE_CXX11_ABI=1 - include directories: /opt/cp2k-toolchain/install/libtorch-2.7.1/include;/opt/cp2k-toolchain/install/libtorch-2.7.1/include/torch/csrc/api/include - libraries: /opt/cp2k-toolchain/install/libtorch-2.7.1/lib/libtorch.so - HDF5 - version: 1.14.6 - include directories: /opt/cp2k-toolchain/install/hdf5-1.14.6/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 - 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-v2.6.0-cp2k-lmax-5/include;/opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/include/libint2 - libraries: /opt/cp2k-toolchain/install/libint-v2.6.0-cp2k-lmax-5/lib/libint2.a - Libvori - libraries: /opt/cp2k-toolchain/install/libvori-220621/lib/libvori.a - GRPP - TREXIO - include directories: /opt/cp2k-toolchain/install/trexio-2.5.0/include;/opt/cp2k-toolchain/install/hdf5-1.14.6/include - libraries: /opt/cp2k-toolchain/install/trexio-2.5.0/lib/libtrexio.so;/opt/cp2k-toolchain/install/hdf5-1.14.6/lib/libhdf5.so - GreenX - include directories: /opt/cp2k-toolchain/install/greenX-2.2/include/modules - libraries: /opt/cp2k-toolchain/install/greenX-2.2/lib/libGXCommon.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_minimax.so.0.0.1;/opt/cp2k-toolchain/install/greenX-2.2/lib/libgx_ac.so.0.0.1 -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - PEXSI - SIRIUS - LibSMEAGOL - COSMA - SpLA - GPU acceleration is disabled - ELPA - DLA-Future - PLUMED To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py /opt/cp2k/build/bin ssmp -- Configuring done (4.7s) -- Generating done (0.3s) -- Build files have been written to: /opt/cp2k/build Compiling CP2K ... done ---> Removed intermediate container 9950a1bd6799 ---> d8c9ab3c8dec Step 40/43 : COPY ./tools/docker/scripts/test_i-pi.sh ./ ---> 1c84d423afe3 Step 41/43 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in afce4bcb3223 ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package python3-pip-whl. (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 15455 files and directories currently installed.) Preparing to unpack .../python3-pip-whl_24.0+dfsg-1ubuntu1.3_all.deb ... Unpacking python3-pip-whl (24.0+dfsg-1ubuntu1.3) ... Selecting previously unselected package python3-setuptools-whl. Preparing to unpack .../python3-setuptools-whl_68.1.2-2ubuntu1.2_all.deb ... Unpacking python3-setuptools-whl (68.1.2-2ubuntu1.2) ... Selecting previously unselected package python3.12-venv. Preparing to unpack .../python3.12-venv_3.12.3-1ubuntu0.8_amd64.deb ... Unpacking python3.12-venv (3.12.3-1ubuntu0.8) ... Selecting previously unselected package python3-venv. Preparing to unpack .../python3-venv_3.12.3-0ubuntu2_amd64.deb ... Unpacking python3-venv (3.12.3-0ubuntu2) ... Setting up python3-setuptools-whl (68.1.2-2ubuntu1.2) ... Setting up python3-pip-whl (24.0+dfsg-1ubuntu1.3) ... Setting up python3.12-venv (3.12.3-1ubuntu0.8) ... Setting up python3-venv (3.12.3-0ubuntu2) ... ========== Installing i-Pi ========== ========== Running i-Pi Tests ========== DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-10-14 06:16:39.898 ***** ** *** *** ** PROGRAM STARTED ON afce4bcb3223 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 729 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 CP2K| version string: CP2K version 2025.2 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp ace deepmd xsmm spglib libdftd4 CP2K| mctc-lib tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-10-14 06:07:40 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/share/cp2k/data CP2K| Input file name ../in.cp2k GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../basis/GTH_BASIS_SETS GLOBAL| Potential file name ../../basis/GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O GLOBAL| Run type DRIVER GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907588 131907588 131907588 131907588 MEMORY| MemFree 77429524 77429524 77429524 77429524 MEMORY| Buffers 487504 487504 487504 487504 MEMORY| Cached 48976664 48976664 48976664 48976664 MEMORY| Slab 2975604 2975604 2975604 2975604 MEMORY| SReclaimable 2605816 2605816 2605816 2605816 MEMORY| MemLikelyFree 129499508 129499508 129499508 129499508 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2025) ** ** J. Chem. Phys. 152, 194103 (2020) ** ** ** ******************************************************************************* TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 3 - Shell sets: 6 - Shells: 11 - Primitive Cartesian functions: 15 - Cartesian basis functions: 24 - Spherical basis functions: 23 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 50 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-03 eps_scf_history: 0.00E+00 eps_diis: 0.00E+00 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: localhost 21340 F @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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: -4.17197928931151 Total energy: -17.13874692073702 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.138750708360853 @ 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: 13.00919301162568 Hartree energy: 17.85834051072414 Exchange-correlation energy: -4.17257598066298 Total energy: -17.13793290321679 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.137933646773760 @ 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: 13.00549662107134 Hartree energy: 17.86204484265413 Exchange-correlation energy: -4.17099755651432 Total energy: -17.13634651615878 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.136348634386962 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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: 12.99330584475683 Hartree energy: 17.87073323479615 Exchange-correlation energy: -4.16601530415408 Total energy: -17.13486666101162 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.134868928847236 @ 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: 12.96581237786331 Hartree energy: 17.89185897138749 Exchange-correlation energy: -4.15815839601991 Total energy: -17.13337750328615 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133380399481219 @ 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: 12.93950478167736 Hartree energy: 17.91170154127643 Exchange-correlation energy: -4.14994740913094 Total energy: -17.13163156737554 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.131638865310123 @ 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: 12.92232409924622 Hartree energy: 17.92537274083162 Exchange-correlation energy: -4.14519010369514 Total energy: -17.13038375131419 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130385143539321 @ 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: 12.91775469301719 Hartree energy: 17.92864375805680 Exchange-correlation energy: -4.14327785649717 Total energy: -17.12976989811030 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.129771632381146 @ 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: 12.91038953436415 Hartree energy: 17.93376364674503 Exchange-correlation energy: -4.14210254211803 Total energy: -17.13083986335228 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.130841965814373 @ 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: 12.91487485241296 Hartree energy: 17.92901877654945 Exchange-correlation energy: -4.14323641647763 Total energy: -17.13223329950290 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.132240779438074 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: 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: 12.93029878219796 Hartree energy: 17.91701561716691 Exchange-correlation energy: -4.14838508280950 Total energy: -17.13396119379627 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -17.133962641761954 @ 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 3.1.7 -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ # Unable to retrieve Git information. # # Simulation information: # Machine Name: afce4bcb3223 # Working Directory: /opt/i-pi/examples/clients/cp2k/nvt_cl # Date and Time: 2025-10-14 06:16:30 @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', 57682). Now hand-shaking. @interfacesocket.pool_update: Handshaking was successful. Added to the client list. @interfacesocket.dispatch_free_client: 25/10/14-06:16:40 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 57682)) @interfacesocket.dispatch_free_client: 25/10/14-06:16:40 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2068.786222994188 @simulation.run: Average timings at MD step 0. t/step: 1.57871e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:41 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2069.2926796832476 @simulation.run: Average timings at MD step 1. t/step: 2.23464e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:41 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2068.8506252957864 @simulation.run: Average timings at MD step 2. t/step: 1.56945e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:41 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2067.4502265582737 @simulation.run: Average timings at MD step 3. t/step: 1.36317e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:41 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2065.117009659388 @simulation.run: Average timings at MD step 4. t/step: 1.16260e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:41 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2059.6458692412725 @simulation.run: Average timings at MD step 5. t/step: 1.56208e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:41 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2052.9473842629354 @simulation.run: Average timings at MD step 6. t/step: 1.41046e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:42 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2050.733957020508 @simulation.run: Average timings at MD step 7. t/step: 1.59624e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:42 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2050.648612075377 @simulation.run: Average timings at MD step 8. t/step: 1.09009e-01 @interfacesocket.dispatch_free_client: 25/10/14-06:16:42 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 57682)) ThermoCL inherent dissipation time scale: 2049.5569903494365 @simulation.run: Average timings at MD step 9. t/step: 1.58142e-01 @softexit.trigger: SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 133785816131392)> @ SIMULATION: Exiting cleanly. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 4 x 4 25600 100.0% 0.0% 0.0% flops 13 x 5 x 4 29640 100.0% 0.0% 0.0% flops 5 x 13 x 4 29640 100.0% 0.0% 0.0% flops 5 x 5 x 4 34200 100.0% 0.0% 0.0% flops 13 x 13 x 4 77064 100.0% 0.0% 0.0% flops 4 x 4 x 23 111136 100.0% 0.0% 0.0% flops 5 x 4 x 5 135200 100.0% 0.0% 0.0% flops 23 x 4 x 4 136896 100.0% 0.0% 0.0% flops 13 x 4 x 5 175760 100.0% 0.0% 0.0% flops 5 x 4 x 13 175760 100.0% 0.0% 0.0% flops 13 x 4 x 13 228488 100.0% 0.0% 0.0% flops 23 x 4 x 23 389344 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.548728E+06 100.0% 0.0% 0.0% flops max/rank 1.548728E+06 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2492 100.0% 0.0% 0.0% number of processed stacks 1533 100.0% 0.0% 0.0% average stack size 1.6 0.0 0.0 marketing flops 1.627504E+06 ------------------------------------------------------------------------------- # multiplications 866 max memory usage/rank 1.232900E+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% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 256 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.2 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 J. VandeVondele, M. Krack, F. Mohamed, M. Parrinello, T. Chassaing, J. Hutter. Comput. Phys. Commun. 167, 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a mixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 M. Krack. Theor. Chem. Acc. 114, 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. https://doi.org/10.1007/s00214-005-0655-y M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 C. Hartwigsen, S. Goedecker, J. Hutter. Phys. Rev. B 58, 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 G. Lippert, J. Hutter, M. Parrinello. Mol. Phys. 92, 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 S. Goedecker, M. Teter, J. Hutter. Phys. Rev. B 54, 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. https://doi.org/10.1103/PhysRevB.54.1703 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 2.450 2.450 run_driver 1 2.0 0.002 0.002 2.417 2.417 readbuffer_s 57 3.0 1.282 1.282 1.282 1.282 qs_forces 11 3.0 0.001 0.001 1.131 1.131 qs_energies 11 4.0 0.001 0.001 0.912 0.912 scf_env_do_scf 11 5.0 0.000 0.000 0.767 0.767 scf_env_do_scf_inner_loop 35 6.0 0.001 0.001 0.626 0.626 rebuild_ks_matrix 46 7.3 0.000 0.000 0.431 0.431 qs_ks_build_kohn_sham_matrix 46 8.3 0.002 0.002 0.430 0.430 sum_up_and_integrate 46 9.3 0.000 0.000 0.300 0.300 integrate_v_rspace 46 10.3 0.001 0.001 0.299 0.299 qs_rho_update_rho_low 46 7.2 0.000 0.000 0.270 0.270 calculate_rho_elec 46 8.2 0.009 0.009 0.270 0.270 dbcsr_multiply_generic 866 11.7 0.018 0.018 0.266 0.266 qs_ks_update_qs_env 46 7.0 0.000 0.000 0.248 0.248 grid_integrate_task_list 46 11.3 0.248 0.248 0.248 0.248 qs_scf_new_mos 35 7.0 0.000 0.000 0.241 0.241 qs_scf_loop_do_ot 35 8.0 0.000 0.000 0.240 0.240 ot_scf_mini 35 9.0 0.000 0.000 0.229 0.229 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.183 0.183 grid_collocate_task_list 46 9.2 0.173 0.173 0.173 0.173 fft_wrap_pw1pw2 471 10.9 0.001 0.001 0.172 0.172 ot_mini 35 10.0 0.000 0.000 0.157 0.157 fft_wrap_pw1pw2_100 195 11.4 0.009 0.009 0.152 0.152 init_scf_loop 11 6.0 0.000 0.000 0.139 0.139 qs_ot_get_derivative 35 11.0 0.000 0.000 0.126 0.126 make_m2s 1732 12.7 0.009 0.009 0.113 0.113 fft3d_s 472 12.9 0.100 0.100 0.102 0.102 density_rs2pw 46 9.2 0.001 0.001 0.089 0.089 init_scf_run 11 5.0 0.000 0.000 0.089 0.089 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.088 0.088 wfi_extrapolate 11 7.0 0.000 0.000 0.075 0.075 multiply_cannon 866 12.7 0.041 0.041 0.070 0.070 make_images 1732 13.7 0.022 0.022 0.063 0.063 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 2025-10-14 06:16:42.519 ***** ** *** *** ** PROGRAM RAN ON afce4bcb3223 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 729 **** ** ******* ** 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 4b6a0b3 works fine. ========== Running i-Pi Protocol Tests ========== DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-10-14 06:16:43.594 ***** ** *** *** ** PROGRAM STARTED ON afce4bcb3223 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 738 **** ** ******* ** PROGRAM STARTED IN /opt/run_server CP2K| version string: CP2K version 2025.2 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp ace deepmd xsmm spglib libdftd4 CP2K| mctc-lib tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-10-14 06:07:40 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name /opt/cp2k/tests/i-PI/ipi_server.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Run type GEO_OPT GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907588 131907588 131907588 131907588 MEMORY| MemFree 77265864 77265864 77265864 77265864 MEMORY| Buffers 489532 489532 489532 489532 MEMORY| Cached 48853480 48853480 48853480 48853480 MEMORY| Slab 2971480 2971480 2971480 2971480 MEMORY| SReclaimable 2601640 2601640 2601640 2601640 MEMORY| MemLikelyFree 129210516 129210516 129210516 129210516 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. @ i-PI SERVER BEING STARTED @ HOSTNAME: /tmp/qiskit_myHost @ PORT: 8421 @ UNIX SOCKET: T DBCSR| CPU Multiplication driver BLAS (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2025-10-14 06:16:53.592 ***** ** *** *** ** PROGRAM STARTED ON afce4bcb3223 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 740 **** ** ******* ** PROGRAM STARTED IN /opt/run_client CP2K| version string: CP2K version 2025.2 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc libgrpp ace deepmd xsmm spglib libdftd4 CP2K| mctc-lib tblite libvori libbqb libtorch hdf5 trexio greenx CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2025-10-14 06:07:40 CP2K| Program compiled on CP2K| Program compiled for x86_64 CP2K| Data directory path /opt/cp2k/data CP2K| Input file name /opt/cp2k/tests/i-PI/ipi_client.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name BASIS_SET GLOBAL| Potential file name POTENTIAL GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name PROJECT GLOBAL| Run type DRIVER GLOBAL| FFT library FFTW3 GLOBAL| Diagonalization library ScaLAPACK GLOBAL| Cholesky decomposition library ScaLAPACK GLOBAL| DGEMM library BLAS GLOBAL| Orthonormality check for eigenvectors DISABLED GLOBAL| Matrix multiplication library ScaLAPACK GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Grid backend AUTO GLOBAL| Global print level LOW GLOBAL| MPI I/O enabled T GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| OpenMP stack size per thread (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131907588 131907588 131907588 131907588 MEMORY| MemFree 74925616 74925616 74925616 74925616 MEMORY| Buffers 491232 491232 491232 491232 MEMORY| Cached 48877188 48877188 48877188 48877188 MEMORY| Slab 2974512 2974512 2974512 2974512 MEMORY| SReclaimable 2604572 2604572 2604572 2604572 MEMORY| MemLikelyFree 126898608 126898608 126898608 126898608 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 0.12402727 -5.7235356333 -5.72E+00 2 OT DIIS 0.15E+00 0.0 0.00514252 -5.7623230165 -3.88E-02 3 OT DIIS 0.15E+00 0.0 0.00057558 -5.7623897230 -6.67E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.87357641710064 Repulsive potential energy: 0.06300023657029 Electronic energy: 0.04859167989562 DFTB3 3rd order energy: 0.00005731597752 Dispersion energy: -0.00046253837991 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76238972303712 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.762390860457907 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.762390860457907 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7623908605 OPT| Used time [s] 0.050 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 226 -------------------------- 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 0.01268057 -5.7678964517 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00447154 -5.7684038362 -5.07E-04 3 OT DIIS 0.15E+00 0.0 0.00075261 -5.7684813051 -7.75E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.86046545432584 Repulsive potential energy: 0.04258983630314 Electronic energy: 0.04980507472779 DFTB3 3rd order energy: 0.00005374768228 Dispersion energy: -0.00046450947937 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76848130509199 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768483562115056 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768483562115056 OPT| ************************************************************************** OPT| Step number 1 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7684835621 OPT| Effective energy change [hartree] -0.0060927017 OPT| Predicted energy change [hartree] -0.0052738975 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0548094957 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.035 OPT| OPT| Maximum step size 0.0548094957 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0304289220 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0166609545 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0076962156 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 226 -------------------------- 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 0.00700473 -5.7686649068 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00226705 -5.7688132681 -1.48E-04 3 OT DIIS 0.15E+00 0.0 0.00054740 -5.7688326596 -1.94E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85698338235488 Repulsive potential energy: 0.03852509161704 Electronic energy: 0.05003801437502 DFTB3 3rd order energy: 0.00005238442675 Dispersion energy: -0.00046476771188 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883265964795 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768833860202730 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768833860202730 OPT| ************************************************************************** OPT| Step number 2 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688338602 OPT| Effective energy change [hartree] -0.0003502981 OPT| Predicted energy change [hartree] -0.0003344597 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0324303905 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.036 OPT| OPT| Maximum step size 0.0324303905 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0139415873 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged NO OPT| OPT| Maximum gradient 0.0012084027 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged NO OPT| OPT| RMS gradient 0.0006981290 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged NO OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 227 -------------------------- 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 0.00333233 -5.7687934401 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00132998 -5.7688307020 -3.73E-05 3 OT DIIS 0.15E+00 0.0 0.00000713 -5.7688377775 -7.08E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85665885953853 Repulsive potential energy: 0.03816592721209 Electronic energy: 0.05006764894882 DFTB3 3rd order energy: 0.00005235228792 Dispersion energy: -0.00046484644846 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883777753816 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837777732862 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837777732862 OPT| ************************************************************************** OPT| Step number 3 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688377777 OPT| Effective energy change [hartree] -0.0000039175 OPT| Predicted energy change [hartree] -0.0000032913 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0030904634 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.036 OPT| OPT| Maximum step size 0.0030904634 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged NO OPT| OPT| RMS step size 0.0014770805 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0002282574 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0001203169 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 227 -------------------------- 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 0.00366934 -5.7687854619 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00142025 -5.7688298775 -4.44E-05 3 OT DIIS 0.15E+00 0.0 0.00009031 -5.7688379097 -8.03E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85659455597519 Repulsive potential energy: 0.03809380753797 Electronic energy: 0.05007534920759 DFTB3 3rd order energy: 0.00005235572805 Dispersion energy: -0.00046486616008 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883790966167 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837942269708 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837942269708 OPT| ************************************************************************** OPT| Step number 4 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7688379423 OPT| Effective energy change [hartree] -0.0000001645 OPT| Predicted energy change [hartree] -0.0000001692 OPT| Scaling factor 0.0000000000 OPT| Step size 0.0009042667 OPT| Trust radius 0.4724315332 OPT| Decrease in energy YES OPT| Used time [s] 0.038 OPT| OPT| Maximum step size 0.0009042667 OPT| Convergence limit for maximum step size 0.0030000000 OPT| Maximum step size is converged YES OPT| OPT| RMS step size 0.0004528261 OPT| Convergence limit for RMS step size 0.0015000000 OPT| RMS step size is converged YES OPT| OPT| Maximum gradient 0.0000026307 OPT| Convergence limit for maximum gradient 0.0004500000 OPT| Maximum gradient is converged YES OPT| OPT| RMS gradient 0.0000010951 OPT| Convergence limit for RMS gradient 0.0003000000 OPT| RMS gradient is converged YES OPT| ************************************************************************** OPT| Estimated peak process memory after this step [MiB] 227 ******************************************************************************* *** 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 0.00211840 -5.7688206243 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00080950 -5.7688353205 -1.47E-05 *** SCF run converged in 2 steps *** Core Hamiltonian energy: -5.85659313722600 Repulsive potential energy: 0.03809380753797 Electronic energy: 0.05007650894610 DFTB3 3rd order energy: 0.00005236637867 Dispersion energy: -0.00046486616008 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76883532052335 ENERGY| Total FORCE_EVAL ( QS ) energy [hartree] -5.768837923050995 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved HAVEDATA @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ i–PI Server: recieved FORCEREADY ENERGY| Total FORCE_EVAL ( IPI ) energy [hartree] -5.768837923050995 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 227 @ i–PI: Shutting down server. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 2 x 4 1856 100.0% 0.0% 0.0% flops 2 x 2 x 4 2784 100.0% 0.0% 0.0% flops 4 x 4 x 2 11648 100.0% 0.0% 0.0% flops 2 x 4 x 2 11648 100.0% 0.0% 0.0% flops 2 x 4 x 4 13504 100.0% 0.0% 0.0% flops 4 x 4 x 8 18944 100.0% 0.0% 0.0% flops 8 x 4 x 4 23296 100.0% 0.0% 0.0% flops 8 x 4 x 8 23552 100.0% 0.0% 0.0% flops 4 x 4 x 4 28160 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 135.392000E+03 100.0% 0.0% 0.0% flops max/rank 135.392000E+03 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 1304 100.0% 0.0% 0.0% number of processed stacks 791 100.0% 0.0% 0.0% average stack size 1.6 0.0 0.0 marketing flops 141.568000E+03 ------------------------------------------------------------------------------- # multiplications 437 max memory usage/rank 1.224401E+09 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 242 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.2 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 ------------------------------------------------------------------------------- - - - 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 10.283 10.283 ipi_init 1 2.0 0.000 0.000 10.055 10.055 start_server 1 3.0 10.054 10.054 10.054 10.054 cp_geo_opt 1 2.0 0.000 0.000 0.225 0.225 geoopt_bfgs 1 3.0 0.001 0.001 0.225 0.225 cp_eval_at 6 4.0 0.001 0.001 0.215 0.215 readbuffer_s 19 4.9 0.213 0.213 0.213 0.213 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-10-14 06:16:54.047 ***** ** *** *** ** PROGRAM RAN ON afce4bcb3223 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 738 **** ** ******* ** PROGRAM STOPPED IN /opt/run_server ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2025.2 (Development Version), the CP2K developers group (2025). CP2K is freely available from https://www.cp2k.org/ . T. D. Kuehne, M. Iannuzzi, M. Del Ben, V. V. Rybkin, P. Seewald, F. Stein, T. Laino, R. Z. Khaliullin, O. Schuett, F. Schiffmann, D. Golze, J. Wilhelm, S. Chulkov, M. H. Bani-Hashemian, V. Weber, U. Borstnik, M. Taillefumier, A. S. Jakobovits, A. Lazzaro, H. Pabst, T. Mueller, R. Schade, M. Guidon, S. Andermatt, N. Holmberg, G. K. Schenter, A. Hehn, A. Bussy, F. Belleflamme, G. Tabacchi, A. Gloess, M. Lass, I. Bethune, C. J. Mundy, C. Plessl, M. Watkins, J. VandeVondele, M. Krack, J. Hutter. J. Chem. Phys. 152, 194103 (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 P. Pracht, E. Caldeweyher, S. Ehlert, S. Grimme. ChemRxiv, (2019). A Robust Non-Self-Consistent Tight-Binding Quantum Chemistry Method for large Molecules. https://doi.org/10.26434/chemrxiv.8326202.v1 S. Grimme, C. Bannwarth, P. Shushkov. J. Chem. Theory Comput. 13, 1989 (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Structures, Vibrational Frequencies, and Noncovalent Interactions of Large Molecular Systems Parametrized for All spd-Block Elements (Z = 1-86). https://doi.org/10.1021/acs.jctc.7b00118 L. Goerigk, A. Hansen, C. Bauer, S. Ehrlich, A. Najibi, S. Grimme. Phys. Chem. Chem. Phys. 19, 32184-32215 (2017). A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncovalent interactions. https://doi.org/10.1039/C7CP04913G V. Kapil, J. VandeVondele, M. Ceriotti. J. Chem. Phys. 144, 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional theory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 O. Schuett, P. Messmer, J. Hutter, J. VandeVondele. Electronic Structure Calculations on Graphics Processing Units, 173-190 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 A. Heinecke, G. Henry, M. Hutchinson, H. Pabst. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Generation. https://doi.org/10.1109/SC.2016.83 J. Hutter, M. Iannuzzi, F. Schiffmann, J. VandeVondele. WIREs Comput Mol Sci. 4, 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 U. Borstnik, J. VandeVondele, V. Weber, J. Hutter. Parallel Comput. 40, 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 M. Ceriotti, J. More, D. E. Manolopoulos. Comput. Phys. Commun. 185, 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamics simulations. https://doi.org/10.1016/j.cpc.2013.10.027 S. Grimme, S. Ehrlich, L. Goerigk. J. Comput. Chem. 32, 1456 (2011). Effect of the damping function in dispersion corrected density functional theory. https://doi.org/10.1002/jcc.21759 S. Grimme, J. Antony, S. Ehrlich, H. Krieg. J. Chem. Phys. 132, 154104 (2010). A consistent and accurate ab initio parametrization of density functional dispersion correction (DFT-D) for the 94 elements H-Pu. https://doi.org/10.1063/1.3382344 T. D. Kühne, M. Krack, F. R. Mohamed, M. Parrinello. Phys. Rev. Lett. 98, 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheimer molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 M. Frigo, S. G. Johnson. Proc. IEEE 93, 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 J. Kolafa. J. Comput. Chem. 25, 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 J. VandeVondele, J. Hutter. J. Chem. Phys. 118, 4365-4369 (2003). An efficient orbital transformation method for electronic structure calculations. https://doi.org/10.1063/1.1543154 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.004 0.004 0.286 0.286 run_driver 1 2.0 0.001 0.001 0.225 0.225 qs_forces 6 3.0 0.000 0.000 0.211 0.211 qs_energies 6 4.0 0.000 0.000 0.197 0.197 scf_env_do_scf 6 5.0 0.000 0.000 0.169 0.169 dbcsr_multiply_generic 437 11.6 0.009 0.009 0.137 0.137 scf_env_do_scf_inner_loop 17 6.0 0.001 0.001 0.135 0.135 qs_scf_new_mos 17 7.0 0.000 0.000 0.123 0.123 qs_scf_loop_do_ot 17 8.0 0.000 0.000 0.123 0.123 ot_scf_mini 17 9.0 0.000 0.000 0.117 0.117 ot_mini 17 10.0 0.000 0.000 0.081 0.081 qs_ot_get_derivative 17 11.0 0.000 0.000 0.067 0.067 make_m2s 874 12.6 0.005 0.005 0.058 0.058 qs_init_subsys 1 2.0 0.001 0.001 0.056 0.056 qs_ot_get_derivative_taylor 17 12.0 0.000 0.000 0.042 0.042 qs_dispersion_pairpot_init 1 3.0 0.039 0.039 0.039 0.039 multiply_cannon 437 12.6 0.021 0.021 0.035 0.035 init_scf_loop 6 6.0 0.000 0.000 0.034 0.034 make_images 874 13.6 0.012 0.012 0.033 0.033 prepare_preconditioner 6 7.0 0.000 0.000 0.024 0.024 qs_ot_get_p 23 9.5 0.000 0.000 0.023 0.023 dbcsr_finalize 1119 12.1 0.005 0.005 0.020 0.020 build_gfn1_xtb_matrices 12 5.0 0.014 0.014 0.017 0.017 cp_dbcsr_sm_fm_multiply 33 9.4 0.000 0.000 0.016 0.016 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_create_new 5280 13.6 0.011 0.011 0.015 0.015 dbcsr_make_dense_low 991 14.8 0.003 0.003 0.015 0.015 dbcsr_make_images_dense 680 14.0 0.002 0.002 0.015 0.015 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 0.014 0.014 readbuffer_s 26 3.0 0.013 0.013 0.013 0.013 init_scf_run 6 5.0 0.000 0.000 0.013 0.013 scf_env_initial_rho_setup 6 6.0 0.000 0.000 0.013 0.013 dbcsr_merge_all 864 13.9 0.010 0.010 0.012 0.012 qs_ot_get_orbitals 17 10.0 0.000 0.000 0.012 0.012 qs_ot_p2m_taylor 23 10.5 0.000 0.000 0.011 0.011 init_qs_kind_set 1 3.0 0.000 0.000 0.011 0.011 init_qs_kind 2 4.0 0.000 0.000 0.011 0.011 init_orb_basis_set 2 5.0 0.000 0.000 0.011 0.011 init_cphi_and_sphi 2 6.0 0.011 0.011 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 0.011 0.011 wfi_extrapolate 6 7.0 0.000 0.000 0.011 0.011 dbcsr_complete_redistribute 194 10.9 0.003 0.003 0.011 0.011 dbcsr_iterator_start 5124 14.5 0.008 0.008 0.010 0.010 qs_energies_init_hamiltonians 6 5.0 0.000 0.000 0.010 0.010 rebuild_ks_matrix 23 7.2 0.000 0.000 0.010 0.010 build_gfn1_xtb_ks_matrix 23 8.2 0.000 0.000 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 0.009 0.009 calculate_dm_sparse 23 8.7 0.000 0.000 0.009 0.009 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 make_images_data 874 14.6 0.002 0.002 0.007 0.007 copy_fm_to_dbcsr 93 10.0 0.000 0.000 0.007 0.007 qs_ks_update_qs_env 23 7.0 0.000 0.000 0.007 0.007 dbcsr_destroy 5085 12.8 0.005 0.005 0.006 0.006 cp_dbcsr_plus_fm_fm_t 12 8.0 0.000 0.000 0.006 0.006 ot_scf_init 6 7.0 0.000 0.000 0.006 0.006 dbcsr_data_release 26660 14.8 0.006 0.006 0.006 0.006 write_mo_set_to_restart 17 7.0 0.001 0.001 0.006 0.006 dbcsr_iterator_stop 5124 14.5 0.005 0.005 0.006 0.006 dbcsr_make_undense 311 13.3 0.003 0.003 0.006 0.006 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2025-10-14 06:16:54.050 ***** ** *** *** ** PROGRAM RAN ON afce4bcb3223 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 740 **** ** ******* ** 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 4b6a0b3 works fine. Status: OK ---> Removed intermediate container afce4bcb3223 ---> b1a5360e97ec Step 42/43 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 67293872fb46 ---> Removed intermediate container 67293872fb46 ---> b92139dca487 Step 43/43 : ENTRYPOINT [] ---> Running in 8a85b485c1f3 ---> Removed intermediate container 8a85b485c1f3 ---> 5752fba4010d [Warning] One or more build-args [GIT_COMMIT_SHA SPACK_CACHE] were not consumed Successfully built 5752fba4010d Successfully tagged us-central1-docker.pkg.dev/cp2k-org-project/cp2kci/img_cp2k-i-pi:master Pushing new image... done. #################### Running Image cp2k-i-pi #################### EndDate: 2025-10-14 06:18:11+00:00