StartDate: 2024-04-17 06:04:49+00:00 CpuId: 32x AMD EPYC (3rd Gen) (Milan) [Zen 3], 7nm (SMT disabled) CommitSHA: 1a29073fbcb476dc3ab79655744d12eef97a2b59 CommitTime: 2024-04-16 12:53:47 +0200 CommitAuthor: marcella CommitSubject: E-field restart and output (#3354) #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=1a29073fbcb476dc3ab79655744d12eef97a2b59 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 394.2MB Step 1/41 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 3c645031de29: Pulling fs layer 3c645031de29: Verifying Checksum 3c645031de29: Download complete 3c645031de29: Pull complete Digest: sha256:1b8d8ff4777f36f19bfe73ee4df61e3a0b789caeff29caa019539ec7c9a57f95 Status: Downloaded newer image for ubuntu:22.04 ---> 7af9ba4f0a47 Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 9dd3c38d749f Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 85614924da4a Step 4/41 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 7aff2b7aa738 Step 5/41 : RUN mkdir scripts ---> Using cache ---> 396b1dbd6ede Step 6/41 : COPY ./tools/toolchain/scripts/VERSION ./tools/toolchain/scripts/parse_if.py ./tools/toolchain/scripts/tool_kit.sh ./tools/toolchain/scripts/common_vars.sh ./tools/toolchain/scripts/signal_trap.sh ./tools/toolchain/scripts/get_openblas_arch.sh ./scripts/ ---> Using cache ---> 647732b64fd5 Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 55700dee0a5a Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --with-gcc=system --dry-run ---> Using cache ---> 53d4008825ec Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> b7ed63d2aec8 Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> ba960a28d000 Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> 5e0dd371d8da Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> b6411bdd5988 Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> a337dd578665 Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> a805edf5d445 Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> 89c3fab60b10 Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> 11ede4addb4c Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 28d01e379245 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 432ae994d46f Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> aa3695fb1a8a Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 2385437ba30d Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 99c9de45acee Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> f51168b70480 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> 0d490d89a462 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> bf61ef83c357 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> f54ba4d1feaf Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 65095d18cd26 Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 3909634d023e Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 3050171b81d5 Step 29/41 : WORKDIR /opt/cp2k ---> Using cache ---> b59dffc80ca7 Step 30/41 : COPY ./Makefile . ---> Using cache ---> 5dca7b701d23 Step 31/41 : COPY ./src ./src ---> Using cache ---> d0c9c8a14f50 Step 32/41 : COPY ./exts ./exts ---> Using cache ---> f47711eace6e Step 33/41 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> 97761cdad3ee Step 34/41 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.sdbg ./arch/" ---> Using cache ---> 3e223725512a Step 35/41 : COPY ./data ./data ---> Using cache ---> d88674c82e04 Step 36/41 : COPY ./tests ./tests ---> Using cache ---> 8e5c97c1ca54 Step 37/41 : COPY ./tools/regtesting ./tools/regtesting ---> Using cache ---> 184a745ff635 Step 38/41 : COPY ./tools/docker/scripts/test_i-pi.sh . ---> 2259d1344447 Step 39/41 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in 248bda9e85e1 ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package python3-pkg-resources. (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 ... 13440 files and directories currently installed.) Preparing to unpack .../0-python3-pkg-resources_59.6.0-1.2ubuntu0.22.04.1_all.deb ... Unpacking python3-pkg-resources (59.6.0-1.2ubuntu0.22.04.1) ... Selecting previously unselected package python3-lib2to3. Preparing to unpack .../1-python3-lib2to3_3.10.8-1~22.04_all.deb ... Unpacking python3-lib2to3 (3.10.8-1~22.04) ... Selecting previously unselected package python3-distutils. Preparing to unpack .../2-python3-distutils_3.10.8-1~22.04_all.deb ... Unpacking python3-distutils (3.10.8-1~22.04) ... Selecting previously unselected package python3-setuptools. Preparing to unpack .../3-python3-setuptools_59.6.0-1.2ubuntu0.22.04.1_all.deb ... Unpacking python3-setuptools (59.6.0-1.2ubuntu0.22.04.1) ... Selecting previously unselected package python3-wheel. Preparing to unpack .../4-python3-wheel_0.37.1-2ubuntu0.22.04.1_all.deb ... Unpacking python3-wheel (0.37.1-2ubuntu0.22.04.1) ... Selecting previously unselected package python3-pip. Preparing to unpack .../5-python3-pip_22.0.2+dfsg-1ubuntu0.4_all.deb ... Unpacking python3-pip (22.0.2+dfsg-1ubuntu0.4) ... Selecting previously unselected package python3-pip-whl. Preparing to unpack .../6-python3-pip-whl_22.0.2+dfsg-1ubuntu0.4_all.deb ... Unpacking python3-pip-whl (22.0.2+dfsg-1ubuntu0.4) ... Selecting previously unselected package python3-setuptools-whl. Preparing to unpack .../7-python3-setuptools-whl_59.6.0-1.2ubuntu0.22.04.1_all.deb ... Unpacking python3-setuptools-whl (59.6.0-1.2ubuntu0.22.04.1) ... Selecting previously unselected package python3.10-venv. Preparing to unpack .../8-python3.10-venv_3.10.12-1~22.04.3_amd64.deb ... Unpacking python3.10-venv (3.10.12-1~22.04.3) ... Selecting previously unselected package python3-venv. Preparing to unpack .../9-python3-venv_3.10.6-1~22.04_amd64.deb ... Unpacking python3-venv (3.10.6-1~22.04) ... Setting up python3-pkg-resources (59.6.0-1.2ubuntu0.22.04.1) ... Setting up python3-setuptools-whl (59.6.0-1.2ubuntu0.22.04.1) ... Setting up python3-pip-whl (22.0.2+dfsg-1ubuntu0.4) ... Setting up python3-lib2to3 (3.10.8-1~22.04) ... Setting up python3-distutils (3.10.8-1~22.04) ... Setting up python3.10-venv (3.10.12-1~22.04.3) ... Setting up python3-setuptools (59.6.0-1.2ubuntu0.22.04.1) ... Setting up python3-wheel (0.37.1-2ubuntu0.22.04.1) ... Setting up python3-venv (3.10.6-1~22.04) ... Setting up python3-pip (22.0.2+dfsg-1ubuntu0.4) ... ========== Installing i-Pi ========== ========== Running i-Pi Tests ========== /opt/cp2k/exe/local/cp2k.sdbg: Relink `/opt/cp2k-toolchain/install/libdeepmd_c-2.2.7/lib/libtensorflow_framework.so.2' with `/lib/x86_64-linux-gnu/libz.so.1' for IFUNC symbol `crc32_z' 2024-04-17 06:14:33.465315: I tensorflow/tsl/cuda/cudart_stub.cc:28] Could not find cuda drivers on your machine, GPU will not be used. 2024-04-17 06:14:33.649107: E tensorflow/compiler/xla/stream_executor/cuda/cuda_dnn.cc:9342] Unable to register cuDNN factory: Attempting to register factory for plugin cuDNN when one has already been registered 2024-04-17 06:14:33.649153: E tensorflow/compiler/xla/stream_executor/cuda/cuda_fft.cc:609] Unable to register cuFFT factory: Attempting to register factory for plugin cuFFT when one has already been registered 2024-04-17 06:14:33.649180: E tensorflow/compiler/xla/stream_executor/cuda/cuda_blas.cc:1518] Unable to register cuBLAS factory: Attempting to register factory for plugin cuBLAS when one has already been registered DeePMD-kit: Cannot find libcudart.so.11.0 implib-gen: libcudart.so.11.0: failed to load library 'libcudart.so.11.0' via callback 'DP_cudart_dlopen' implib-gen: libcudart.so.11.0: failed to resolve symbol '__cudaRegisterFatBinary', library failed to load implib-gen: libcudart.so.11.0: failed to load library 'libcudart.so.11.0' via callback 'DP_cudart_dlopen' implib-gen: libcudart.so.11.0: failed to resolve symbol '__cudaRegisterFunction', library failed to load implib-gen: libcudart.so.11.0: failed to load library 'libcudart.so.11.0' via callback 'DP_cudart_dlopen' implib-gen: libcudart.so.11.0: failed to resolve symbol '__cudaRegisterFatBinaryEnd', library failed to load DBCSR| CPU Multiplication driver XSMM (U) DBCSR| Multrec recursion limit 512 (U) DBCSR| Multiplication stack size 1000 (D) DBCSR| Maximum elements for images UNLIMITED (U) DBCSR| Multiplicative factor virtual images 1 (U) DBCSR| Use multiplication densification T (D) DBCSR| Multiplication size stacks 3 (U) DBCSR| Use memory pool for CPU allocation F (U) DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 (U) **** **** ****** ** PROGRAM STARTED AT 2024-04-17 06:14:33.856 ***** ** *** *** ** PROGRAM STARTED ON 248bda9e85e1 ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 13117 **** ** ******* ** 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: unknown revision CP2K| cp2kflags: omp libint fftw3 libxc libgrpp quip deepmd xsmm has_ieee_excep CP2K| tions spglib check_diag libvori libbqb libtorch hdf5 CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Wed Apr 17 06:09:13 UTC 2024 CP2K| Program compiled on 248bda9e85e1 CP2K| Program compiled for local CP2K| Data directory path /opt/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 enabled 5.000E-14 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:920 :: 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 131915336 131915336 131915336 131915336 MEMORY| MemFree 64149200 64149200 64149200 64149200 MEMORY| Buffers 371512 371512 371512 371512 MEMORY| Cached 60752492 60752492 60752492 60752492 MEMORY| Slab 2982928 2982928 2982928 2982928 MEMORY| SReclaimable 2594992 2594992 2594992 2594992 MEMORY| MemLikelyFree 127868196 127868196 127868196 127868196 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 0.1 0.32892337 -15.4822254377 -1.55E+01 2 OT DIIS 0.15E+00 0.1 0.39486127 -16.1247656715 -6.43E-01 3 OT DIIS 0.15E+00 0.0 0.24244684 -16.8124428592 -6.88E-01 4 OT DIIS 0.15E+00 0.0 0.16957469 -16.9303009851 -1.18E-01 5 OT DIIS 0.15E+00 0.0 0.29475415 -16.9473363785 -1.70E-02 6 OT DIIS 0.15E+00 0.0 0.14087870 -17.0945521394 -1.47E-01 7 OT DIIS 0.15E+00 0.0 0.07722276 -17.1214695120 -2.69E-02 8 OT DIIS 0.15E+00 0.0 0.07715980 -17.1237733474 -2.30E-03 9 OT DIIS 0.15E+00 0.0 0.03703268 -17.1356684897 -1.19E-02 10 OT DIIS 0.15E+00 0.0 0.01161628 -17.1383070740 -2.64E-03 11 OT DIIS 0.15E+00 0.0 0.00513907 -17.1386959255 -3.89E-04 12 OT DIIS 0.15E+00 0.0 0.00082925 -17.1387469207 -5.10E-05 *** SCF run converged in 12 steps *** Electronic density on regular grids: -7.9999991042 0.0000008958 Core density on regular grids: 8.0000000752 0.0000000752 Total charge density on r-space grids: 0.0000009710 Total charge density g-space grids: 0.0000009710 Overlap energy of the core charge distribution: 0.00000008696889 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00586552084394 Hartree energy: 17.86025730667649 Exchange-correlation energy: -4.17197928931150 Total energy: -17.13874692073703 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138750708360860 @ 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: 13.00919301162565 Hartree energy: 17.85834051072415 Exchange-correlation energy: -4.17257598066300 Total energy: -17.13793290321683 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137933646773803 @ 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: 13.00549662107142 Hartree energy: 17.86204484265404 Exchange-correlation energy: -4.17099755651433 Total energy: -17.13634651615880 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.136348634386973 @ 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: 12.99330584475682 Hartree energy: 17.87073323479615 Exchange-correlation energy: -4.16601530415408 Total energy: -17.13486666101164 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.134868928847226 @ 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: 17.89185897138746 Exchange-correlation energy: -4.15815839601992 Total energy: -17.13337750328614 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.133380399481222 @ 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: 12.93950478167729 Hartree energy: 17.91170154127649 Exchange-correlation energy: -4.14994740913093 Total energy: -17.13163156737554 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.131638865310130 @ 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: 17.92537274083161 Exchange-correlation energy: -4.14519010369516 Total energy: -17.13038375131422 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.130385143539371 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00107189 -17.1297592843 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00042819 -17.1297698981 -1.06E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999993085 0.0000006915 Core density on regular grids: 8.0000000241 0.0000000241 Total charge density on r-space grids: 0.0000007155 Total charge density g-space grids: 0.0000007155 Overlap energy of the core charge distribution: 0.00000005322772 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.91775469301728 Hartree energy: 17.92864375805673 Exchange-correlation energy: -4.14327785649718 Total energy: -17.12976989811028 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.129771632381118 @ 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: 12.91038953436418 Hartree energy: 17.93376364674500 Exchange-correlation energy: -4.14210254211805 Total energy: -17.13083986335229 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.130841965814398 @ 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: 12.91487485241290 Hartree energy: 17.92901877654950 Exchange-correlation energy: -4.14323641647762 Total energy: -17.13223329950290 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.132240779438064 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA Number of electrons: 8 Number of occupied orbitals: 4 Number of molecular orbitals: 4 Number of orbital functions: 23 Number of independent orbital functions: 23 Extrapolation method: ASPC SCF WAVEFUNCTION OPTIMIZATION ----------------------------------- OT --------------------------------------- Minimizer : DIIS : direct inversion in the iterative subspace using 7 DIIS vectors safer DIIS on Preconditioner : FULL_ALL : diagonalization, state selective Precond_solver : DEFAULT stepsize : 0.15000000 energy_gap : 0.08000000 eps_taylor : 0.10000E-15 max_taylor : 4 ----------------------------------- OT --------------------------------------- Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ 1 OT DIIS 0.15E+00 0.0 0.00210297 -17.1339255210 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00106186 -17.1339553195 -2.98E-05 3 OT DIIS 0.15E+00 0.0 0.00042122 -17.1339611938 -5.87E-06 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999993480 0.0000006520 Core density on regular grids: 8.0000000119 0.0000000119 Total charge density on r-space grids: 0.0000006639 Total charge density g-space grids: 0.0000006639 Overlap energy of the core charge distribution: 0.00000003556321 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 12.93029878219795 Hartree energy: 17.91701561716691 Exchange-correlation energy: -4.14838508280951 Total energy: -17.13396119379629 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 0.0% 100.0% 0.0% flops 13 x 5 x 4 29640 0.0% 100.0% 0.0% flops 5 x 13 x 4 29640 0.0% 100.0% 0.0% flops 5 x 5 x 4 34200 0.0% 100.0% 0.0% flops 13 x 13 x 4 77064 0.0% 100.0% 0.0% flops 4 x 4 x 23 111136 0.0% 100.0% 0.0% flops 5 x 4 x 5 126400 0.0% 100.0% 0.0% flops 23 x 4 x 4 136896 0.0% 100.0% 0.0% flops 13 x 4 x 5 164320 0.0% 100.0% 0.0% flops 5 x 4 x 13 164320 0.0% 100.0% 0.0% flops 13 x 4 x 13 213616 0.0% 100.0% 0.0% flops 23 x 4 x 23 389344 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.502176E+06 0.0% 100.0% 0.0% flops max/rank 1.502176E+06 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2393 0.0% 100.0% 0.0% number of processed stacks 1489 0.0% 100.0% 0.0% average stack size 0.0 1.6 0.0 marketing flops 1.580952E+06 ------------------------------------------------------------------------------- # multiplications 855 max memory usage/rank 575.877120E+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] 550 ------------------------------------------------------------------------------- - - - 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 theory 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, John Wiley & Sons, Ltd, 173-190 (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 Generation. 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 dynamics 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-Oppenheimer 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 mixed 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 calculations. 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 0.007 0.007 3.656 3.656 run_driver 1 2.0 0.003 0.003 3.611 3.611 qs_forces 11 3.0 0.001 0.001 2.454 2.454 qs_energies 11 4.0 0.001 0.001 2.035 2.035 scf_env_do_scf 11 5.0 0.000 0.000 1.725 1.725 scf_env_do_scf_inner_loop 35 6.0 0.002 0.002 1.411 1.411 readbuffer_s 57 3.0 1.152 1.152 1.152 1.152 rebuild_ks_matrix 46 7.3 0.000 0.000 0.906 0.906 qs_ks_build_kohn_sham_matrix 46 8.3 0.003 0.003 0.906 0.906 qs_rho_update_rho_low 46 7.2 0.000 0.000 0.626 0.626 calculate_rho_elec 46 8.2 0.009 0.009 0.626 0.626 dbcsr_multiply_generic 855 11.6 0.029 0.029 0.604 0.604 sum_up_and_integrate 46 9.3 0.000 0.000 0.586 0.586 integrate_v_rspace 46 10.3 0.001 0.001 0.576 0.576 qs_ks_update_qs_env 46 7.0 0.000 0.000 0.574 0.574 qs_scf_new_mos 35 7.0 0.000 0.000 0.534 0.534 qs_scf_loop_do_ot 35 8.0 0.000 0.000 0.534 0.534 ot_scf_mini 35 9.0 0.000 0.000 0.507 0.507 grid_integrate_task_list 46 11.3 0.449 0.449 0.449 0.449 fft_wrap_pw1pw2 471 10.9 0.002 0.002 0.427 0.427 grid_collocate_task_list 46 9.2 0.393 0.393 0.393 0.393 fft_wrap_pw1pw2_100 195 11.4 0.046 0.046 0.392 0.392 ot_mini 35 10.0 0.000 0.000 0.349 0.349 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.333 0.333 init_scf_loop 11 6.0 0.000 0.000 0.310 0.310 qs_ot_get_derivative 35 11.0 0.000 0.000 0.286 0.286 make_m2s 1710 12.6 0.023 0.023 0.247 0.247 fft3d_s 472 12.9 0.228 0.228 0.234 0.234 density_rs2pw 46 9.2 0.001 0.001 0.224 0.224 init_scf_run 11 5.0 0.000 0.000 0.197 0.197 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.196 0.196 multiply_cannon 855 12.6 0.050 0.050 0.170 0.170 wfi_extrapolate 11 7.0 0.000 0.000 0.168 0.168 make_images 1710 13.6 0.033 0.033 0.128 0.128 potential_pw2rs 46 11.3 0.005 0.005 0.125 0.125 dbcsr_create_new 10281 13.7 0.067 0.067 0.117 0.117 pw_poisson_solve 46 9.3 0.000 0.000 0.105 0.105 qs_ot_get_p 46 9.5 0.000 0.000 0.100 0.100 prepare_preconditioner 11 7.0 0.000 0.000 0.095 0.095 qs_energies_init_hamiltonians 11 5.0 0.000 0.000 0.092 0.092 qs_ot_get_derivative_taylor 24 12.0 0.000 0.000 0.092 0.092 qs_ot_get_derivative_diag 11 12.0 0.000 0.000 0.086 0.086 qs_vxc_create 46 9.3 0.001 0.001 0.076 0.076 xc_vxc_pw_create 46 10.3 0.012 0.012 0.076 0.076 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2024-04-17 06:14:37.853 ***** ** *** *** ** PROGRAM RAN ON 248bda9e85e1 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 13117 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/clients/cp2k/nvt_c l/run_1 implib-gen: libcudart.so.11.0: failed to load library 'libcudart.so.11.0' via callback 'DP_cudart_dlopen' implib-gen: libcudart.so.11.0: failed to resolve symbol '__cudaUnregisterFatBinary', library failed to load ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 3.0.0-alpha -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ # @simulation: Fetchingffsocket # 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', 42224). Now hand-shaking. @SOCKET: Handshaking was successful. Added to the client list. @SOCKET: 24/04/17-06:14:34 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 42224)) @SOCKET: 24/04/17-06:14:35 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2068.786222994188 # Average timings at MD step 0. t/step: 2.70549e-01 @SOCKET: 24/04/17-06:14:35 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2069.2926796832476 # Average timings at MD step 1. t/step: 2.19525e-01 @SOCKET: 24/04/17-06:14:35 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2068.8506252957864 # Average timings at MD step 2. t/step: 2.60599e-01 @SOCKET: 24/04/17-06:14:36 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2067.4502265582737 # Average timings at MD step 3. t/step: 2.20504e-01 @SOCKET: 24/04/17-06:14:36 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2065.117009659388 # Average timings at MD step 4. t/step: 1.80295e-01 @SOCKET: 24/04/17-06:14:36 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2059.645869241273 # Average timings at MD step 5. t/step: 2.69915e-01 @SOCKET: 24/04/17-06:14:36 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2052.9473842629363 # Average timings at MD step 6. t/step: 2.20233e-01 @SOCKET: 24/04/17-06:14:37 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2050.7339570205095 # Average timings at MD step 7. t/step: 2.60008e-01 @SOCKET: 24/04/17-06:14:37 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2050.6486120753784 # Average timings at MD step 8. t/step: 1.78318e-01 @SOCKET: 24/04/17-06:14:37 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 42224)) ThermoCL inherent dissipation time scale: 2049.556990349438 # Average timings at MD step 9. t/step: 2.70853e-01 SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 140300589348672)> @ 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 Summary: i-Pi commit 021b798 works fine. Status: OK Removing intermediate container 248bda9e85e1 ---> 051c25a1ff29 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 4837aa67a724 Removing intermediate container 4837aa67a724 ---> 3f1b9ddc3592 Step 41/41 : ENTRYPOINT [] ---> Running in 7121e4a5a597 Removing intermediate container 7121e4a5a597 ---> f2697720703d [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built f2697720703d 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: 2024-04-17 06:16:53+00:00