StartDate: 2024-07-26 15:47:17+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 91e7f8608daa2f00eb3dc7b22e3beb1e76dfc542 CommitTime: 2024-07-26 16:46:21 +0200 CommitAuthor: Matthias Krack CommitSubject: Update Alps/Eiger arch files #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=91e7f8608daa2f00eb3dc7b22e3beb1e76dfc542 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 394MB Step 1/16 : FROM ubuntu:24.04 24.04: Pulling from library/ubuntu 9c704ecd0c69: Pulling fs layer 9c704ecd0c69: Verifying Checksum 9c704ecd0c69: Download complete 9c704ecd0c69: Pull complete Digest: sha256:2e863c44b718727c860746568e1d54afd13b2fa71b160f5cd9058fc436217b30 Status: Downloaded newer image for ubuntu:24.04 ---> 35a88802559d Step 2/16 : RUN export DEBIAN_FRONTEND=noninteractive DEBCONF_NONINTERACTIVE_SEEN=true && apt-get update -qq && apt-get install -qq --no-install-recommends cmake less nano make ninja-build wget python3 ca-certificates gcc-13 g++-13 gfortran-13 libfftw3-dev libopenblas-dev libint2-dev libxc-dev libxsmm-dev libspglib-f08-dev && rm -rf /var/lib/apt/lists/* ---> Using cache ---> bf68b1c29fcf Step 3/16 : RUN ln -sf /usr/bin/gcc-13 /usr/local/bin/gcc && ln -sf /usr/bin/g++-13 /usr/local/bin/g++ && ln -sf /usr/bin/gfortran-13 /usr/local/bin/gfortran ---> Using cache ---> 52ecf16a9518 Step 4/16 : COPY ./tools/docker/scripts/install_dbcsr.sh ./ ---> Using cache ---> cfe36c41cbd4 Step 5/16 : RUN ./install_dbcsr.sh ---> Using cache ---> 96e845fc98a3 Step 6/16 : WORKDIR /opt/cp2k ---> Using cache ---> d2b89e495004 Step 7/16 : COPY ./src ./src ---> 5d1360b8c0d2 Step 8/16 : COPY ./data ./data ---> 7cb2af079440 Step 9/16 : COPY ./tests ./tests ---> 9bee880ea700 Step 10/16 : COPY ./tools/build_utils ./tools/build_utils ---> 5e8d4cad421e Step 11/16 : COPY ./cmake ./cmake ---> 1c32724c6647 Step 12/16 : COPY ./CMakeLists.txt . ---> 7d9e18399fb3 Step 13/16 : COPY ./tools/docker/scripts/build_cp2k_cmake.sh ./tools/docker/scripts/test_i-pi.sh ./ ---> 6d9c4add0077 Step 14/16 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in 61853e450f83 ==================== Building CP2K ==================== -- The Fortran compiler identification is GNU 13.2.0 -- The C compiler identification is GNU 13.2.0 -- The CXX compiler identification is GNU 13.2.0 -- Detecting Fortran compiler ABI info -- Detecting Fortran compiler ABI info - done -- Check for working Fortran compiler: /usr/local/bin/gfortran - skipped -- Detecting C compiler ABI info -- Detecting C compiler ABI info - done -- Check for working C compiler: /usr/local/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/local/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 (found version "3.12.3") found components: Interpreter -- Checking for module 'openblas' -- Found openblas, version 0.3.26 -- Found OpenBLAS: /usr/include/x86_64-linux-gnu -- Found Blas: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Found Lapack: /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so -- Checking for module 'libxsmm' -- Found libxsmm, version 1.17.0 -- Checking for module 'libxsmmext' -- Found libxsmmext, version 1.17.0 -- Checking for module 'libxsmmf' -- Found libxsmmf, version 1.17.0 -- Checking for module 'libxsmmnoblas' -- Found libxsmmnoblas, version 1.17.0 -- Found LibXSMM: /usr/include -- Using libxsmm for Small Matrix Multiplication -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") found components: Fortran C CXX -- Found OpenMP_C: -fopenmp (found version "4.5") -- Found OpenMP_CXX: -fopenmp (found version "4.5") -- Found OpenMP_Fortran: -fopenmp (found version "4.5") -- Found OpenMP: TRUE (found version "4.5") -- Checking for modules 'libxcf90;libxcf03;libxc>=6' -- Package dependency requirement 'libxc >= 6' could not be satisfied. Package 'libxc' has version '5.2.3', required version is '>= 6' -- Found LibXC: ON (Required is exact version "6") -- 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: /usr/include -- Checking for module 'libint2' -- Found libint2, version 2.7.2 -- Found Libint2: /usr/include;/usr/include/libint2;/usr/include/eigen3 -- 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 AND LAPACK - vendor : OpenBLAS - include directories : - libraries : /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so /usr/lib/x86_64-linux-gnu/openblas-pthread/libopenblas.so - LIBXC (note to package managers : libxc can be build with cmake as well) - include directories : /usr/include - libraries : /usr/lib/x86_64-linux-gnu/libxcf03.so;/usr/lib/x86_64-linux-gnu/libxcf90.so;/usr/lib/x86_64-linux-gnu/libxc.so - FFTW3 - include directories : /usr/include - libraries : /usr/lib/x86_64-linux-gnu/libfftw3.so - libxsmm - include directories : /usr/include - libraries : /usr/lib/libxsmmext.a;/usr/lib/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;/usr/lib/libxsmmf.a;/usr/lib/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 - libint2 - include directories : /usr/include;/usr/include/libint2;/usr/include/eigen3 - libraries : /usr/lib/x86_64-linux-gnu/libint2.so -------------------------------------------------------------------- - - - List of dependencies not included in this build - - - -------------------------------------------------------------------- - MPI - DFTD4 - SIRIUS - SPGLIB - COSMA - SPLA - GPU acceleration is disabled - ELPA - DLAF - PLUMED - QUIP - LIBVORI - PEXSI - SUPERLU - libtorch To run the regtests you need to run the following commands cd .. export CP2K_DATA_DIR=/opt/cp2k/data/ ./tests/do_regtest.py local ssmp -- Configuring done (2.4s) -- Generating done (0.2s) -- Build files have been written to: /opt/cp2k/build Compiling cp2k...done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package perl-modules-5.38. (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 ... 31243 files and directories currently installed.) Preparing to unpack .../00-perl-modules-5.38_5.38.2-3.2build2_all.deb ... Unpacking perl-modules-5.38 (5.38.2-3.2build2) ... Selecting previously unselected package libgdbm6t64:amd64. Preparing to unpack .../01-libgdbm6t64_1.23-5.1build1_amd64.deb ... Unpacking libgdbm6t64:amd64 (1.23-5.1build1) ... Selecting previously unselected package libgdbm-compat4t64:amd64. 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Processing triggers for libc-bin (2.39-0ubuntu8.2) ... ========== 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 2024-07-26 15:58:45.235 ***** ** *** *** ** PROGRAM STARTED ON 61853e450f83 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 13859 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 CP2K| version string: CP2K version 2024.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc xsmm CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2024-07-26 15:50:44 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| 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| Stack size for threads created by OpenMP (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:921 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx2). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131915284 131915284 131915284 131915284 MEMORY| MemFree 86761412 86761412 86761412 86761412 MEMORY| Buffers 441740 441740 441740 441740 MEMORY| Cached 40681776 40681776 40681776 40681776 MEMORY| Slab 2532020 2532020 2532020 2532020 MEMORY| SReclaimable 2195908 2195908 2195908 2195908 MEMORY| MemLikelyFree 130080836 130080836 130080836 130080836 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2024) ** ** 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: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: localhost 21340 F @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.32892337 -15.4822254377 -1.55E+01 2 OT DIIS 0.15E+00 0.0 0.39486127 -16.1247656715 -6.43E-01 3 OT DIIS 0.15E+00 0.0 0.24244684 -16.8124428592 -6.88E-01 4 OT DIIS 0.15E+00 0.0 0.16957469 -16.9303009851 -1.18E-01 5 OT DIIS 0.15E+00 0.0 0.29475415 -16.9473363785 -1.70E-02 6 OT DIIS 0.15E+00 0.0 0.14087870 -17.0945521394 -1.47E-01 7 OT DIIS 0.15E+00 0.0 0.07722276 -17.1214695120 -2.69E-02 8 OT DIIS 0.15E+00 0.0 0.07715980 -17.1237733474 -2.30E-03 9 OT DIIS 0.15E+00 0.0 0.03703268 -17.1356684897 -1.19E-02 10 OT DIIS 0.15E+00 0.0 0.01161628 -17.1383070740 -2.64E-03 11 OT DIIS 0.15E+00 0.0 0.00513907 -17.1386959255 -3.89E-04 12 OT DIIS 0.15E+00 0.0 0.00082925 -17.1387469207 -5.10E-05 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999991042 0.0000008958 Core density on regular grids: 8.0000000752 0.0000000752 Total charge density on r-space grids: 0.0000009710 Total charge density g-space grids: 0.0000009710 Overlap energy of the core charge distribution: 0.00000008696889 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00586552084395 Hartree energy: 17.86025730667649 Exchange-correlation energy: -4.17197928931149 Total energy: -17.13874692073700 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138750708360828 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00396012 -17.1377616213 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00150340 -17.1379085161 -1.47E-04 3 OT DIIS 0.15E+00 0.0 0.00038613 -17.1379329032 -2.44E-05 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999991639 0.0000008361 Core density on regular grids: 8.0000000381 0.0000000381 Total charge density on r-space grids: 0.0000008742 Total charge density g-space grids: 0.0000008742 Overlap energy of the core charge distribution: 0.00000010101120 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00919301162572 Hartree energy: 17.85834051072410 Exchange-correlation energy: -4.17257598066300 Total energy: -17.13793290321681 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137933646773789 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00126969 -17.1363349853 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00061004 -17.1363465162 -1.15E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992087 0.0000007913 Core density on regular grids: 8.0000000017 0.0000000017 Total charge density on r-space grids: 0.0000007930 Total charge density g-space grids: 0.0000007930 Overlap energy of the core charge distribution: 0.00000012254491 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00549662107140 Hartree energy: 17.86204484265408 Exchange-correlation energy: -4.17099755651433 Total energy: -17.13634651615880 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.136348634386970 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00264323 -17.1348051113 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00120043 -17.1348580616 -5.30E-05 3 OT DIIS 0.15E+00 0.0 0.00055517 -17.1348666610 -8.60E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992422 0.0000007578 Core density on regular grids: 7.9999999987 -0.0000000013 Total charge density on r-space grids: 0.0000007565 Total charge density g-space grids: 0.0000007565 Overlap energy of the core charge distribution: 0.00000010950432 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.99330584475684 Hartree energy: 17.87073323479613 Exchange-correlation energy: -4.16601530415409 Total energy: -17.13486666101165 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.134868928847251 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00133441 -17.1333606868 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00050813 -17.1333775033 -1.68E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992630 0.0000007370 Core density on regular grids: 8.0000000108 0.0000000108 Total charge density on r-space grids: 0.0000007478 Total charge density g-space grids: 0.0000007478 Overlap energy of the core charge distribution: 0.00000008939780 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.96581237786335 Hartree energy: 17.89185897138747 Exchange-correlation energy: -4.15815839601991 Total energy: -17.13337750328613 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.133380399481187 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00089478 -17.1316315674 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992793 0.0000007207 Core density on regular grids: 8.0000000048 0.0000000048 Total charge density on r-space grids: 0.0000007254 Total charge density g-space grids: 0.0000007254 Overlap energy of the core charge distribution: 0.00000006471645 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93950478167736 Hartree energy: 17.91170154127642 Exchange-correlation energy: -4.14994740913094 Total energy: -17.13163156737554 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.131638865310126 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00205316 -17.1303504756 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106585 -17.1303779972 -2.75E-05 3 OT DIIS 0.15E+00 0.0 0.00040818 -17.1303837513 -5.75E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992972 0.0000007028 Core density on regular grids: 8.0000000134 0.0000000134 Total charge density on r-space grids: 0.0000007162 Total charge density g-space grids: 0.0000007162 Overlap energy of the core charge distribution: 0.00000005821794 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.92232409924623 Hartree energy: 17.92537274083162 Exchange-correlation energy: -4.14519010369515 Total energy: -17.13038375131421 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.130385143539332 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00107189 -17.1297592843 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00042819 -17.1297698981 -1.06E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999993085 0.0000006915 Core density on regular grids: 8.0000000241 0.0000000241 Total charge density on r-space grids: 0.0000007155 Total charge density g-space grids: 0.0000007155 Overlap energy of the core charge distribution: 0.00000005322772 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91775469301718 Hartree energy: 17.92864375805682 Exchange-correlation energy: -4.14327785649716 Total energy: -17.12976989811027 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.129771632381093 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00245394 -17.1307830896 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00107332 -17.1308322894 -4.92E-05 3 OT DIIS 0.15E+00 0.0 0.00056931 -17.1308398634 -7.57E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993157 0.0000006843 Core density on regular grids: 8.0000000387 0.0000000387 Total charge density on r-space grids: 0.0000007230 Total charge density g-space grids: 0.0000007230 Overlap energy of the core charge distribution: 0.00000004357142 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91038953436415 Hartree energy: 17.93376364674502 Exchange-correlation energy: -4.14210254211804 Total energy: -17.13083986335229 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.130841965814394 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00090080 -17.1322332995 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999993296 0.0000006704 Core density on regular grids: 8.0000000382 0.0000000382 Total charge density on r-space grids: 0.0000007086 Total charge density g-space grids: 0.0000007086 Overlap energy of the core charge distribution: 0.00000003392715 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91487485241288 Hartree energy: 17.92901877654952 Exchange-correlation energy: -4.14323641647761 Total energy: -17.13223329950290 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.132240779438071 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00210297 -17.1339255210 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106186 -17.1339553195 -2.98E-05 3 OT DIIS 0.15E+00 0.0 0.00042122 -17.1339611938 -5.87E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993480 0.0000006520 Core density on regular grids: 8.0000000119 0.0000000119 Total charge density on r-space grids: 0.0000006639 Total charge density g-space grids: 0.0000006639 Overlap energy of the core charge distribution: 0.00000003556321 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93029878219793 Hartree energy: 17.91701561716692 Exchange-correlation energy: -4.14838508280950 Total energy: -17.13396119379627 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.133962641761958 @ 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: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 4 x 4 25600 100.0% 0.0% 0.0% flops 13 x 5 x 4 29640 100.0% 0.0% 0.0% flops 5 x 13 x 4 29640 100.0% 0.0% 0.0% flops 5 x 5 x 4 34200 100.0% 0.0% 0.0% flops 13 x 13 x 4 77064 100.0% 0.0% 0.0% flops 4 x 4 x 23 111136 100.0% 0.0% 0.0% flops 5 x 4 x 5 126400 100.0% 0.0% 0.0% flops 23 x 4 x 4 136896 100.0% 0.0% 0.0% flops 13 x 4 x 5 164320 100.0% 0.0% 0.0% flops 5 x 4 x 13 164320 100.0% 0.0% 0.0% flops 13 x 4 x 13 213616 100.0% 0.0% 0.0% flops 23 x 4 x 23 389344 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.502176E+06 100.0% 0.0% 0.0% flops max/rank 1.502176E+06 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2393 100.0% 0.0% 0.0% number of processed stacks 1489 100.0% 0.0% 0.0% average stack size 1.6 0.0 0.0 marketing flops 1.580952E+06 ------------------------------------------------------------------------------- # multiplications 855 max memory usage/rank 755.093504E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT 1 collocate ortho CPU 18835 18.91% 0 collocate ortho CPU 16446 16.51% 1 integrate ortho CPU 14338 14.40% 0 integrate ortho CPU 12492 12.54% 2 collocate ortho CPU 11122 11.17% 2 integrate ortho CPU 8470 8.51% 3 integrate ortho CPU 6264 6.29% 4 integrate ortho CPU 4742 4.76% 3 collocate ortho CPU 3036 3.05% 5 integrate ortho CPU 2652 2.66% 6 integrate ortho CPU 726 0.73% 4 collocate ortho CPU 322 0.32% 7 integrate ortho CPU 77 0.08% 0 collocate general CPU 33 0.03% 3 integrate general CPU 33 0.03% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 130 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2024.1 (Development Version), the CP2K developers group (2024). CP2K is freely available from https://www.cp2k.org/ . Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. The Journal of Chemical Physics, 152 (19) (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 Kapil, V; VandeVondele, J; Ceriotti, M. JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional t heory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, 173-1 90 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Gen eration. https://doi.org/10.1109/SC.2016.83 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 Ceriotti, M; More, J; Manolopoulos, DE. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamic s simulations. https://doi.org/10.1016/j.cpc.2013.10.027 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WIREs Comput Mol Sci., 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheime r molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange -correlation functionals. https://doi.org/10.1007/s00214-005-0655-y VandeVondele, J; Krack, M; Mohamed, F; Parrinello, M; Chassaing, T; Hutter, J. COMPUTER PHYSICS COMMUNICATIONS, 167 (2), 103-128 (2005). QUICKSTEP: Fast and accurate density functional calculations using a m ixed Gaussian and plane waves approach. https://doi.org/10.1016/j.cpc.2004.12.014 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 Kolafa, J. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). An efficient orbital transformation method for electronic structure ca lculations. https://doi.org/10.1063/1.1543154 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. https://doi.org/10.1103/PhysRevB.58.3641 Lippert, G; Hutter, J; Parrinello, M. MOLECULAR PHYSICS, 92 (3), 477-487 (1997). A hybrid Gaussian and plane wave density functional scheme. https://doi.org/10.1080/002689797170220 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 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 2.607 2.607 run_driver 1 2.0 0.003 0.003 2.580 2.580 readbuffer_s 57 3.0 1.349 1.349 1.349 1.349 qs_forces 11 3.0 0.001 0.001 1.227 1.227 qs_energies 11 4.0 0.000 0.000 0.964 0.964 scf_env_do_scf 11 5.0 0.000 0.000 0.814 0.814 scf_env_do_scf_inner_loop 35 6.0 0.001 0.001 0.661 0.661 rebuild_ks_matrix 46 7.3 0.000 0.000 0.512 0.512 qs_ks_build_kohn_sham_matrix 46 8.3 0.003 0.003 0.511 0.511 sum_up_and_integrate 46 9.3 0.000 0.000 0.376 0.376 integrate_v_rspace 46 10.3 0.001 0.001 0.374 0.374 grid_integrate_task_list 46 11.3 0.333 0.333 0.333 0.333 qs_rho_update_rho_low 46 7.2 0.000 0.000 0.296 0.296 calculate_rho_elec 46 8.2 0.009 0.009 0.296 0.296 qs_ks_update_qs_env 46 7.0 0.000 0.000 0.290 0.290 dbcsr_multiply_generic 855 11.6 0.017 0.017 0.262 0.262 qs_scf_new_mos 35 7.0 0.000 0.000 0.234 0.234 qs_scf_loop_do_ot 35 8.0 0.000 0.000 0.234 0.234 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.222 0.222 ot_scf_mini 35 9.0 0.000 0.000 0.222 0.222 grid_collocate_task_list 46 9.2 0.211 0.211 0.211 0.211 init_scf_loop 11 6.0 0.000 0.000 0.151 0.151 ot_mini 35 10.0 0.000 0.000 0.151 0.151 fft_wrap_pw1pw2 471 10.9 0.001 0.001 0.148 0.148 fft_wrap_pw1pw2_100 195 11.4 0.005 0.005 0.132 0.132 qs_ot_get_derivative 35 11.0 0.000 0.000 0.123 0.123 make_m2s 1710 12.6 0.008 0.008 0.108 0.108 init_scf_run 11 5.0 0.000 0.000 0.093 0.093 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.093 0.093 fft3d_s 472 12.9 0.088 0.088 0.090 0.090 wfi_extrapolate 11 7.0 0.000 0.000 0.080 0.080 density_rs2pw 46 9.2 0.001 0.001 0.076 0.076 multiply_cannon 855 12.6 0.041 0.041 0.073 0.073 make_images 1710 13.6 0.018 0.018 0.059 0.059 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2024-07-26 15:58:48.011 ***** ** *** *** ** PROGRAM RAN ON 61853e450f83 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 13859 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 3.0.0-beta -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ # Initializing system object # Initializing simulation object # Initializer (stage 1) parsing positions object. # Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic # Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing masses object. # Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic # Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing labels object. # Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic # Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing cell object. # Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic # Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic # Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing momenta object. # Resampling velocities at temperature 750.0 kelvin # Binding the forces # Initializer (stage 2) parsing positions object. # Initializer (stage 2) parsing masses object. # Initializer (stage 2) parsing labels object. # Initializer (stage 2) parsing cell object. # Initializer (stage 2) parsing momenta object. Created inet socket with address localhost and port number 21340 @ForceField: Starting the polling thread main loop. # i-PI loaded input file: input.xml @SOCKET: Client asked for connection from ('127.0.0.1', 37090). Now hand-shaking. @SOCKET: Handshaking was successful. Added to the client list. @SOCKET: 24/07/26-15:58:45 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 37090)) @SOCKET: 24/07/26-15:58:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2068.786222994188 # Average timings at MD step 0. t/step: 1.91025e-01 @SOCKET: 24/07/26-15:58:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2069.2926796832476 # Average timings at MD step 1. t/step: 1.40595e-01 @SOCKET: 24/07/26-15:58:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2068.8506252957864 # Average timings at MD step 2. t/step: 1.59070e-01 @SOCKET: 24/07/26-15:58:46 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2067.4502265582737 # Average timings at MD step 3. t/step: 1.40189e-01 @SOCKET: 24/07/26-15:58:47 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2065.117009659388 # Average timings at MD step 4. t/step: 1.22877e-01 @SOCKET: 24/07/26-15:58:47 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2059.6458692412725 # Average timings at MD step 5. t/step: 1.58531e-01 @SOCKET: 24/07/26-15:58:47 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2052.947384262936 # Average timings at MD step 6. t/step: 1.52450e-01 @SOCKET: 24/07/26-15:58:47 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2050.7339570205086 # Average timings at MD step 7. t/step: 1.74410e-01 @SOCKET: 24/07/26-15:58:47 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2050.648612075377 # Average timings at MD step 8. t/step: 1.31977e-01 @SOCKET: 24/07/26-15:58:47 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 37090)) ThermoCL inherent dissipation time scale: 2049.5569903494365 # Average timings at MD step 9. t/step: 1.83562e-01 SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 132561397121152)> @ SIMULATION: Exiting cleanly. !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly. I-PI reports success. Restartable as is: NO.'. Cleaning up. @SOCKET: Shutting down the driver interface. SOFTEXIT: Saving the latest status at the end of the step CP2K exit code: 0 i-Pi exit code: 0 i-Pi commit dee5fa1 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 2024-07-26 15:58:48.536 ***** ** *** *** ** PROGRAM STARTED ON 61853e450f83 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 13868 **** ** ******* ** PROGRAM STARTED IN /opt/run_server CP2K| version string: CP2K version 2024.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc xsmm CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2024-07-26 15:50:44 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| 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| Stack size for threads created by OpenMP (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:921 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx2). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131915284 131915284 131915284 131915284 MEMORY| MemFree 86751060 86751060 86751060 86751060 MEMORY| Buffers 443756 443756 443756 443756 MEMORY| Cached 40738924 40738924 40738924 40738924 MEMORY| Slab 2541684 2541684 2541684 2541684 MEMORY| SReclaimable 2204940 2204940 2204940 2204940 MEMORY| MemLikelyFree 130138680 130138680 130138680 130138680 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 2024-07-26 15:58:58.537 ***** ** *** *** ** PROGRAM STARTED ON 61853e450f83 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 13872 **** ** ******* ** PROGRAM STARTED IN /opt/run_client CP2K| version string: CP2K version 2024.1 (Development Version) CP2K| source code revision number: CP2K| cp2kflags: omp libint fftw3 libxc xsmm CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at 2024-07-26 15:50:44 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| 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| Stack size for threads created by OpenMP (OMP_STACKSIZE) default GLOBAL| CPU model name AMD EPYC 7B13 GLOBAL| CPUID 1002 GLOBAL| Compiled for CPUID 0 *** HINT in environment.F:921 :: The compiler target flags (generic) used *** *** to build this binary cannot exploit all extensions of this CPU model *** *** (x86_avx2). Consider compiler target flags as part of FCFLAGS and *** *** CFLAGS (ARCH file). *** MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 131915284 131915284 131915284 131915284 MEMORY| MemFree 86201500 86201500 86201500 86201500 MEMORY| Buffers 448032 448032 448032 448032 MEMORY| Cached 40701252 40701252 40701252 40701252 MEMORY| Slab 2556896 2556896 2556896 2556896 MEMORY| SReclaimable 2216888 2216888 2216888 2216888 MEMORY| MemLikelyFree 129567672 129567672 129567672 129567672 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ##### ##### # ####### ###### # # # # # # # # # # # # ## ## # # # # # ##### # ## ## # ###### # # # # # ### # # # # # # # # ## ## # # # #### # ##### # ## ## # ###### Version 1.0 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: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.000000 -------------------------------------------------------- No outer SCF @ i-PI DRIVER BEING LOADED @ INPUT DATA: myHost 8421 T BFGS| Use rational function optimization for step estimation: NO BFGS| Use model Hessian for initial guess: YES BFGS| Restart Hessian: NO BFGS| Trust radius: 0.472 ******************************************************************************* *** STARTING GEOMETRY OPTIMIZATION *** *** BFGS *** ******************************************************************************* @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: initial_guess SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.12402727 -5.7235356333 -5.72E+00 2 OT DIIS 0.15E+00 0.0 0.00514252 -5.7623230165 -3.88E-02 3 OT DIIS 0.15E+00 0.0 0.00057558 -5.7623897230 -6.67E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.87357641710064 Repulsive potential energy: 0.06300023657029 Electronic energy: 0.04859167989562 DFTB3 3rd order energy: 0.00005731597752 Dispersion energy: -0.00046253837991 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76238972303712 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5.762390860457909 @ 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 [a.u.]: -5.762390860457909 OPT| ************************************************************************** OPT| Step number 0 OPT| Optimization method BFGS OPT| Total energy [hartree] -5.7623908605 OPT| Used time [s] 0.042 OPT| ************************************************************************** OPT| Estimated peak process memory [MiB] 101 -------------------------- OPTIMIZATION STEP: 1 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.01268057 -5.7678964517 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00447154 -5.7684038362 -5.07E-04 3 OT DIIS 0.15E+00 0.0 0.00075261 -5.7684813051 -7.75E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.86046545432588 Repulsive potential energy: 0.04258983630314 Electronic energy: 0.04980507472780 DFTB3 3rd order energy: 0.00005374768228 Dispersion energy: -0.00046450947937 Correction for halogen bonding: 0.00000000000000 Total energy: -5.76848130509203 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5.768483562115102 @ 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 [a.u.]: -5.768483562115102 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] 0.033 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] 101 -------------------------- OPTIMIZATION STEP: 2 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00700473 -5.7686649068 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00226705 -5.7688132681 -1.48E-04 3 OT DIIS 0.15E+00 0.0 0.00054740 -5.7688326596 -1.94E-05 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85698338235489 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: -5.76883265964796 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -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 [a.u.]: -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] 0.038 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] 104 -------------------------- OPTIMIZATION STEP: 3 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00333233 -5.7687934401 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00132998 -5.7688307020 -3.73E-05 3 OT DIIS 0.15E+00 0.0 0.00000713 -5.7688377775 -7.08E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85665885953854 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: -5.76883777753817 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5.768837777732871 @ 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 [a.u.]: -5.768837777732871 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] 0.034 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] 104 -------------------------- OPTIMIZATION STEP: 4 -------------------------- @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00366934 -5.7687854619 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00142025 -5.7688298775 -4.44E-05 3 OT DIIS 0.15E+00 0.0 0.00009031 -5.7688379097 -8.03E-06 *** SCF run converged in 3 steps *** Core Hamiltonian energy: -5.85659455597518 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: -5.76883790966166 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -5.768837942269694 @ 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 [a.u.]: -5.768837942269694 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] 0.043 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] 104 ******************************************************************************* *** GEOMETRY OPTIMIZATION COMPLETED *** ******************************************************************************* Reevaluating energy at the minimum @ DRIVER MODE: Message from server: STATUS @ i–PI Server: recieved READY @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 8 Number of independent orbital functions: 8 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00211840 -5.7688206243 -5.77E+00 2 OT DIIS 0.15E+00 0.0 0.00080950 -5.7688353205 -1.47E-05 *** SCF run converged in 2 steps *** Core Hamiltonian energy: -5.85659313722601 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 [a.u.]: -5.768837923051009 @ 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 [a.u.]: -5.768837923051009 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 0.000000E+00 0.0% 0.0% 0.0% flops max/rank 0.000000E+00 0.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 0 0.0% 0.0% 0.0% number of processed stacks 0 0.0% 0.0% 0.0% average stack size 0.0 0.0 0.0 marketing flops 0.000000E+00 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 104 @ i–PI: Shutting down server. @ DRIVER MODE: Message from server: EXIT @DRIVER MODE: Socket disconnected, time to exit. ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 4 x 2 x 4 1856 100.0% 0.0% 0.0% flops 2 x 2 x 4 2784 100.0% 0.0% 0.0% flops 4 x 4 x 2 10880 100.0% 0.0% 0.0% flops 2 x 4 x 2 10880 100.0% 0.0% 0.0% flops 2 x 4 x 4 12736 100.0% 0.0% 0.0% flops 4 x 4 x 8 18944 100.0% 0.0% 0.0% flops 8 x 4 x 4 23296 100.0% 0.0% 0.0% flops 8 x 4 x 8 23552 100.0% 0.0% 0.0% flops 4 x 4 x 4 27392 100.0% 0.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 132.320000E+03 100.0% 0.0% 0.0% flops max/rank 132.320000E+03 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 1250 100.0% 0.0% 0.0% number of processed stacks 767 100.0% 0.0% 0.0% average stack size 1.6 0.0 0.0 marketing flops 138.496000E+03 ------------------------------------------------------------------------------- # multiplications 431 max memory usage/rank 611.409920E+06 # max total images/rank 1 # max 3D layers 1 # MPI messages exchanged 0 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - DBM STATISTICS - - - ------------------------------------------------------------------------------- M x N x K COUNT PERCENT ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2024.1 (Development Version), the CP2K developers group (2024). CP2K is freely available from https://www.cp2k.org/ . Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, 173-1 90 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Gen eration. https://doi.org/10.1109/SC.2016.83 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WIREs Comput Mol Sci., 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 ------------------------------------------------------------------------------- - - - GRID STATISTICS - - - ------------------------------------------------------------------------------- LP KERNEL BACKEND COUNT PERCENT ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 116 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.003 0.003 10.287 10.287 ipi_init 1 2.0 0.000 0.000 10.058 10.058 start_server 1 3.0 10.057 10.057 10.057 10.057 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 0.220 0.220 readbuffer_s 18 5.0 0.218 0.218 0.218 0.218 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2024-07-26 15:58:58.972 ***** ** *** *** ** PROGRAM RAN ON 61853e450f83 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 13868 **** ** ******* ** PROGRAM STOPPED IN /opt/run_server ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2024.1 (Development Version), the CP2K developers group (2024). CP2K is freely available from https://www.cp2k.org/ . Kuehne,Thomas D.; Iannuzzi,Marcella; Del Ben,Mauro; Rybkin,Vladimir V.; Seewald,Patrick; Stein,Frederick; Laino,Teodoro; Khaliullin,Rustam Z.; Schuett,Ole; Schiffmann,Florian; Golze,Dorothea; Wilhelm,Jan; Chulkov,Sergey; Bani-Hashemian,Mohammad Hossein; Weber,Valery; Borstnik,Urban; Taillefumier,Mathieu; Jakobovits,Alice Shoshana; Lazzaro,Alfio; Pabst,Hans; Mueller,Tiziano; Schade,Robert; Guidon,Manuel; Andermatt,Samuel; Holmberg,Nico; Schenter,Gregory K.; Hehn,Anna; Bussy,Augustin; Belleflamme,Fabian; Tabacchi,Gloria; Gloess,Andreas; Lass,Michael; Bethune,Iain; Mundy,Christopher J.; Plessl,Christian; Watkins,Matt; VandeVondele,Joost; Krack,Matthias; Hutter,Juerg. The Journal of Chemical Physics, 152 (19) (2020). CP2K: An electronic structure and molecular dynamics software package - Quickstep: Efficient and accurate electronic structure calculations. https://doi.org/10.1063/5.0007045 Grimme, S; Bannwarth, C; Shushkov, P. Journal of Chemical Theory and Computation, 13, 1989 (2017). A Robust and Accurate Tight-Binding Quantum Chemical Method for Struct ures, Vibrational Frequencies, and Noncovalent Interactions of Large M olecular Systems Parametrized for All spd-Block Elements (Z = 1-86). https://doi.org/10.1021/acs.jctc.7b00118 Goerigk, Lars; Hansen, Andreas; Bauer, Christoph; Ehrlich, Stephan; Najibi, Asim; Grimme, Stefan. Phys. Chem. Chem. Phys., 19 (48) (2017). A look at the density functional theory zoo with the advanced GMTKN55 database for general main group thermochemistry, kinetics and noncoval ent interactions. https://doi.org/10.1039/C7CP04913G Kapil, V; VandeVondele, J; Ceriotti, M. JOURNAL OF CHEMICAL PHYSICS, 144 (5), 054111 (2016). Accurate molecular dynamics and nuclear quantum effects at low cost by multiple steps in real and imaginary time: Using density functional t heory to accelerate wavefunction methods. https://doi.org/10.1063/1.4941091 Schuett, Ole; Messmer, Peter; Hutter, Juerg; VandeVondele, Joost. Electronic Structure Calculations on Graphics Processing Units, 173-1 90 (2016). GPU-Accelerated Sparse Matrix-Matrix Multiplication for Linear Scaling Density Functional Theory. https://doi.org/10.1002/9781118670712.ch8 Heinecke, A; Henry, G; Hutchinson, M; Pabst, H. Proceedings of Intl. Supercomputing Conference, 981-991 (2016). LIBXSMM: Accelerating Small Matrix Multiplications by Runtime Code Gen eration. https://doi.org/10.1109/SC.2016.83 Borstnik, U; VandeVondele, J; Weber, V; Hutter, J. PARALLEL COMPUTING, 40 (5-6), 47-58 (2014). Sparse matrix multiplication: The distributed block-compressed sparse row library. https://doi.org/10.1016/j.parco.2014.03.012 Ceriotti, M; More, J; Manolopoulos, DE. COMPUTER PHYSICS COMMUNICATIONS, 185 (3), 1019-1026 (2014). i-PI: A Python interface for ab initio path integral molecular dynamic s simulations. https://doi.org/10.1016/j.cpc.2013.10.027 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WIREs Comput Mol Sci., 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. https://doi.org/10.1002/wcms.1159 Grimme, S; Ehrlich, S; Goerigk, L. JOURNAL OF COMPUTATIONAL CHEMISTRY, 32, 1456 (2011). Effect of the damping function in dispersion corrected density functio nal theory. https://doi.org/10.1002/jcc.21759 Grimme, S; Antony, J; Ehrlich, S; Krieg, H. JOURNAL OF CHEMICAL PHYSICS, 132 (15), 154104 (2010). A consistent and accurate ab initio parametrization of density functio nal dispersion correction (DFT-D) for the 94 elements H-Pu. https://doi.org/10.1063/1.3382344 Kuhne, TD; Krack, M; Mohamed, FR; Parrinello, M. PHYSICAL REVIEW LETTERS, 98 (6), 066401 (2007). Efficient and accurate Car-Parrinello-like approach to Born-Oppenheime r molecular dynamics. https://doi.org/10.1103/PhysRevLett.98.066401 Frigo, M; Johnson, SG. PROCEEDINGS OF THE IEEE, 93 (2), 216-231 (2005). The design and implementation of FFTW3. https://doi.org/10.1109/JPROC.2004.840301 Kolafa, J. JOURNAL OF COMPUTATIONAL CHEMISTRY, 25 (3), 335-342 (2004). Time-reversible always stable predictor-corrector method for molecular dynamics of polarizable molecules. https://doi.org/10.1002/jcc.10385 VandeVondele, J; Hutter, J. JOURNAL OF CHEMICAL PHYSICS, 118 (10), 4365-4369 (2003). An efficient orbital transformation method for electronic structure ca lculations. 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 0.292 0.292 run_driver 1 2.0 0.001 0.001 0.226 0.226 qs_forces 6 3.0 0.000 0.000 0.216 0.216 qs_energies 6 4.0 0.000 0.000 0.201 0.201 scf_env_do_scf 6 5.0 0.000 0.000 0.171 0.171 dbcsr_multiply_generic 431 11.6 0.009 0.009 0.138 0.138 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 0.122 0.122 qs_scf_loop_do_ot 17 8.0 0.000 0.000 0.121 0.121 ot_scf_mini 17 9.0 0.000 0.000 0.115 0.115 ot_mini 17 10.0 0.000 0.000 0.079 0.079 qs_ot_get_derivative 17 11.0 0.000 0.000 0.066 0.066 qs_init_subsys 1 2.0 0.001 0.001 0.061 0.061 make_m2s 862 12.6 0.005 0.005 0.058 0.058 qs_dispersion_pairpot_init 1 3.0 0.054 0.054 0.054 0.054 qs_ot_get_derivative_taylor 17 12.0 0.000 0.000 0.040 0.040 multiply_cannon 431 12.6 0.021 0.021 0.037 0.037 init_scf_loop 6 6.0 0.000 0.000 0.035 0.035 make_images 862 13.6 0.010 0.010 0.032 0.032 dbcsr_create_new 5208 13.6 0.017 0.017 0.027 0.027 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 build_xtb_matrices 12 5.0 0.017 0.017 0.018 0.018 apply_preconditioner_dbcsr 23 12.0 0.000 0.000 0.016 0.016 apply_all 23 13.0 0.000 0.000 0.016 0.016 dbcsr_finalize 1141 12.1 0.004 0.004 0.015 0.015 subspace_eigenvalues_ks_dbcsr 12 8.5 0.000 0.000 0.015 0.015 dbcsr_make_images_dense 680 14.0 0.002 0.002 0.015 0.015 make_preconditioner 6 8.0 0.000 0.000 0.015 0.015 ot_diis_step 17 11.0 0.000 0.000 0.014 0.014 cp_dbcsr_sm_fm_multiply 27 9.3 0.000 0.000 0.013 0.013 init_scf_run 6 5.0 0.000 0.000 0.013 0.013 scf_env_initial_rho_setup 6 6.0 0.000 0.000 0.013 0.013 dbcsr_make_dense_low 991 14.8 0.003 0.003 0.012 0.012 qs_ot_get_orbitals 17 10.0 0.000 0.000 0.012 0.012 qs_energies_init_hamiltonians 6 5.0 0.000 0.000 0.011 0.011 qs_ot_p2m_taylor 23 10.5 0.000 0.000 0.011 0.011 wfi_extrapolate 6 7.0 0.000 0.000 0.011 0.011 copy_dbcsr_to_fm 95 9.7 0.001 0.001 0.011 0.011 rebuild_ks_matrix 23 7.2 0.000 0.000 0.010 0.010 build_xtb_ks_matrix 23 8.2 0.000 0.000 0.010 0.010 dbcsr_complete_redistribute 182 10.8 0.003 0.003 0.009 0.009 calculate_dm_sparse 23 8.7 0.000 0.000 0.009 0.009 readbuffer_s 25 3.0 0.009 0.009 0.009 0.009 dbcsr_make_index_exist 5208 14.6 0.009 0.009 0.009 0.009 dbcsr_merge_all 892 13.9 0.007 0.007 0.009 0.009 make_full_all 6 9.0 0.000 0.000 0.008 0.008 make_dense_data 991 15.8 0.003 0.003 0.008 0.008 dbcsr_iterator_start 4876 14.6 0.006 0.006 0.008 0.008 cp_dbcsr_sm_fm_multiply_core 27 10.3 0.000 0.000 0.007 0.007 qs_ks_update_qs_env 23 7.0 0.000 0.000 0.007 0.007 write_mo_set_to_restart 17 7.0 0.006 0.006 0.007 0.007 ot_scf_init 6 7.0 0.000 0.000 0.007 0.007 copy_fm_to_dbcsr 87 9.9 0.000 0.000 0.007 0.007 cp_dbcsr_plus_fm_fm_t_native 12 8.0 0.000 0.000 0.007 0.007 dbcsr_add_d 250 12.4 0.000 0.000 0.006 0.006 dbcsr_data_release 26226 14.8 0.006 0.006 0.006 0.006 dbcsr_make_undense 311 13.3 0.003 0.003 0.006 0.006 dbcsr_add_anytype 250 13.4 0.001 0.001 0.006 0.006 dbcsr_destroy 5013 12.8 0.004 0.004 0.006 0.006 dbcsr_make_dense 311 13.3 0.001 0.001 0.006 0.006 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2024-07-26 15:58:58.976 ***** ** *** *** ** PROGRAM RAN ON 61853e450f83 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 13872 **** ** ******* ** 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 dee5fa1 works fine. Status: OK Removing intermediate container 61853e450f83 ---> 5a01c238eb2e Step 15/16 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 0ff39b7ad343 Removing intermediate container 0ff39b7ad343 ---> 918d0c7b8ea0 Step 16/16 : ENTRYPOINT [] ---> Running in e1f5f7272e84 Removing intermediate container e1f5f7272e84 ---> 0df66af3bae3 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built 0df66af3bae3 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: 2024-07-26 16:00:16+00:00