StartDate: 2022-10-01 11:05:33+00:00 CpuId: 8x AMD (unknown model) [Zen 3], 7nm CommitSHA: 9368eddea8879e44b245fe945652cfe39f9313dd CommitTime: 2022-10-01 09:26:42 +0200 CommitAuthor: Matthias Krack CommitSubject: Fix generic build for ELPA Populating docker build cache... done. #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Path: / Build-Args: GIT_COMMIT_SHA=9368eddea8879e44b245fe945652cfe39f9313dd Sending build context to Docker daemon 364.4MB Step 1/41 : FROM ubuntu:22.04 22.04: Pulling from library/ubuntu 2b55860d4c66: Already exists Digest: sha256:20fa2d7bb4de7723f542be5923b06c4d704370f0390e4ae9e1c833c8785644c1 Status: Downloaded newer image for ubuntu:22.04 ---> 2dc39ba059dc Step 2/41 : WORKDIR /opt/cp2k-toolchain ---> Using cache ---> 32aca1d653b2 Step 3/41 : COPY ./tools/toolchain/install_requirements*.sh ./ ---> Using cache ---> 5488e0d770c9 Step 4/41 : RUN ./install_requirements.sh ubuntu:22.04 ---> Using cache ---> 9b97f4a42a10 Step 5/41 : RUN mkdir scripts ---> Using cache ---> 3f47591c8c04 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 ---> 2ad8435b7ce8 Step 7/41 : COPY ./tools/toolchain/install_cp2k_toolchain.sh . ---> Using cache ---> 45674aab26be Step 8/41 : RUN ./install_cp2k_toolchain.sh --install-all --mpi-mode=mpich --target-cpu=native --with-gcc=system --dry-run ---> Using cache ---> aa97ffb7c194 Step 9/41 : COPY ./tools/toolchain/scripts/stage0/ ./scripts/stage0/ ---> Using cache ---> ad58a6aa6d6f Step 10/41 : RUN ./scripts/stage0/install_stage0.sh && rm -rf ./build ---> Using cache ---> 342d3cd3629b Step 11/41 : COPY ./tools/toolchain/scripts/stage1/ ./scripts/stage1/ ---> Using cache ---> acd23606f23a Step 12/41 : RUN ./scripts/stage1/install_stage1.sh && rm -rf ./build ---> Using cache ---> db2a952e40b5 Step 13/41 : COPY ./tools/toolchain/scripts/stage2/ ./scripts/stage2/ ---> Using cache ---> e4e7cbd52905 Step 14/41 : RUN ./scripts/stage2/install_stage2.sh && rm -rf ./build ---> Using cache ---> bd98dab7949a Step 15/41 : COPY ./tools/toolchain/scripts/stage3/ ./scripts/stage3/ ---> Using cache ---> b6a64a044bfd Step 16/41 : RUN ./scripts/stage3/install_stage3.sh && rm -rf ./build ---> Using cache ---> a3b522a31246 Step 17/41 : COPY ./tools/toolchain/scripts/stage4/ ./scripts/stage4/ ---> Using cache ---> 9d44a0486586 Step 18/41 : RUN ./scripts/stage4/install_stage4.sh && rm -rf ./build ---> Using cache ---> 10fbc90f678e Step 19/41 : COPY ./tools/toolchain/scripts/stage5/ ./scripts/stage5/ ---> Using cache ---> 2741d3655e09 Step 20/41 : RUN ./scripts/stage5/install_stage5.sh && rm -rf ./build ---> Using cache ---> 615baa67425f Step 21/41 : COPY ./tools/toolchain/scripts/stage6/ ./scripts/stage6/ ---> Using cache ---> 97755ebf1de7 Step 22/41 : RUN ./scripts/stage6/install_stage6.sh && rm -rf ./build ---> Using cache ---> 3dc114bdf967 Step 23/41 : COPY ./tools/toolchain/scripts/stage7/ ./scripts/stage7/ ---> Using cache ---> d2150cdb09b0 Step 24/41 : RUN ./scripts/stage7/install_stage7.sh && rm -rf ./build ---> Using cache ---> fbc3c5529a10 Step 25/41 : COPY ./tools/toolchain/scripts/stage8/ ./scripts/stage8/ ---> Using cache ---> 20f7cab8c6e1 Step 26/41 : RUN ./scripts/stage8/install_stage8.sh && rm -rf ./build ---> Using cache ---> 8f942c2bb3e3 Step 27/41 : COPY ./tools/toolchain/scripts/arch_base.tmpl ./tools/toolchain/scripts/generate_arch_files.sh ./scripts/ ---> Using cache ---> 749d1a3ab7a6 Step 28/41 : RUN ./scripts/generate_arch_files.sh && rm -rf ./build ---> Using cache ---> 26044bb6df86 Step 29/41 : WORKDIR /opt/cp2k ---> Using cache ---> 8bbda2ac1715 Step 30/41 : COPY ./Makefile . ---> Using cache ---> 7cb57dcf2a1c Step 31/41 : COPY ./src ./src ---> Using cache ---> e67b85417180 Step 32/41 : COPY ./exts ./exts ---> Using cache ---> c6adb6d8d5b0 Step 33/41 : COPY ./tools/build_utils ./tools/build_utils ---> Using cache ---> 14c25304aa4d Step 34/41 : RUN /bin/bash -c " mkdir -p arch && ln -vs /opt/cp2k-toolchain/install/arch/local.sdbg ./arch/ && echo 'Compiling cp2k...' && source /opt/cp2k-toolchain/install/setup && ( make -j ARCH=local VERSION=sdbg &> /dev/null || true )" ---> Using cache ---> a46ea23e7220 Step 35/41 : COPY ./data ./data ---> Using cache ---> 1adf8ba6eda1 Step 36/41 : COPY ./tests ./tests ---> Using cache ---> 0e799f14d971 Step 37/41 : COPY ./tools/regtesting ./tools/regtesting ---> Using cache ---> 7261ee8d3c90 Step 38/41 : COPY ./tools/docker/scripts/test_i-pi.sh . ---> cca051206dac Step 39/41 : RUN ./test_i-pi.sh 2>&1 | tee report.log ---> Running in 5ac2caab732b ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing Dependencies ========== debconf: delaying package configuration, since apt-utils is not installed (Reading database ... (Reading database ... 5% (Reading database ... 10% (Reading database ... 15% (Reading database ... 20% (Reading database ... 25% (Reading database ... 30% (Reading database ... 35% (Reading database ... 40% (Reading database ... 45% (Reading database ... 50% (Reading database ... 55% (Reading database ... 60% (Reading database ... 65% (Reading database ... 70% (Reading database ... 75% (Reading database ... 80% (Reading database ... 85% (Reading database ... 90% (Reading database ... 95% (Reading database ... 100% (Reading database ... 13430 files and directories currently installed.) Preparing to unpack .../python3.10_3.10.6-1~22.04_amd64.deb ... Unpacking python3.10 (3.10.6-1~22.04) over (3.10.4-3ubuntu0.1) ... Preparing to unpack .../libpython3.10-stdlib_3.10.6-1~22.04_amd64.deb ... Unpacking libpython3.10-stdlib:amd64 (3.10.6-1~22.04) over (3.10.4-3ubuntu0.1) ... Preparing to unpack .../python3.10-minimal_3.10.6-1~22.04_amd64.deb ... Unpacking python3.10-minimal (3.10.6-1~22.04) over (3.10.4-3ubuntu0.1) ... Preparing to unpack .../libpython3.10-minimal_3.10.6-1~22.04_amd64.deb ... Unpacking libpython3.10-minimal:amd64 (3.10.6-1~22.04) over (3.10.4-3ubuntu0.1) ... Setting up libpython3.10-minimal:amd64 (3.10.6-1~22.04) ... Setting up python3.10-minimal (3.10.6-1~22.04) ... (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 ... 13430 files and directories currently installed.) Preparing to unpack .../python3-minimal_3.10.6-1~22.04_amd64.deb ... Unpacking python3-minimal (3.10.6-1~22.04) over (3.10.4-0ubuntu2) ... Setting up python3-minimal (3.10.6-1~22.04) ... (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 ... 13430 files and directories currently installed.) Preparing to unpack .../0-python3_3.10.6-1~22.04_amd64.deb ... running python pre-rtupdate hooks for python3.10... Unpacking python3 (3.10.6-1~22.04) over (3.10.4-0ubuntu2) ... Preparing to unpack .../1-libpython3-stdlib_3.10.6-1~22.04_amd64.deb ... Unpacking libpython3-stdlib:amd64 (3.10.6-1~22.04) over (3.10.4-0ubuntu2) ... Selecting previously unselected package python3-pkg-resources. Preparing to unpack .../2-python3-pkg-resources_59.6.0-1.2_all.deb ... Unpacking python3-pkg-resources (59.6.0-1.2) ... Selecting previously unselected package python3-lib2to3. Preparing to unpack .../3-python3-lib2to3_3.10.6-1~22.04_all.deb ... Unpacking python3-lib2to3 (3.10.6-1~22.04) ... Selecting previously unselected package python3-distutils. Preparing to unpack .../4-python3-distutils_3.10.6-1~22.04_all.deb ... Unpacking python3-distutils (3.10.6-1~22.04) ... Selecting previously unselected package python3-setuptools. Preparing to unpack .../5-python3-setuptools_59.6.0-1.2_all.deb ... Unpacking python3-setuptools (59.6.0-1.2) ... Selecting previously unselected package python3-wheel. Preparing to unpack .../6-python3-wheel_0.37.1-2_all.deb ... Unpacking python3-wheel (0.37.1-2) ... Selecting previously unselected package python3-pip. Preparing to unpack .../7-python3-pip_22.0.2+dfsg-1_all.deb ... Unpacking python3-pip (22.0.2+dfsg-1) ... Setting up libpython3.10-stdlib:amd64 (3.10.6-1~22.04) ... Setting up libpython3-stdlib:amd64 (3.10.6-1~22.04) ... Setting up python3.10 (3.10.6-1~22.04) ... Setting up python3 (3.10.6-1~22.04) ... running python rtupdate hooks for python3.10... running python post-rtupdate hooks for python3.10... Setting up python3-lib2to3 (3.10.6-1~22.04) ... Setting up python3-pkg-resources (59.6.0-1.2) ... Setting up python3-distutils (3.10.6-1~22.04) ... Setting up python3-setuptools (59.6.0-1.2) ... Setting up python3-wheel (0.37.1-2) ... Setting up python3-pip (22.0.2+dfsg-1) ... ========== Installing i-Pi ========== WARNING: Running pip as the 'root' user can result in broken permissions and conflicting behaviour with the system package manager. It is recommended to use a virtual environment instead: https://pip.pypa.io/warnings/venv ========== Running i-Pi Tests ========== DBCSR| CPU Multiplication driver XSMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Multiplicative factor virtual images 1 DBCSR| Use multiplication densification T DBCSR| Multiplication size stacks 3 DBCSR| Use memory pool for CPU allocation F DBCSR| OMP: Current number of threads 2 DBCSR| OMP: Max number of threads 2 DBCSR| Split modifier for TAS multiplication algorithm 1.0E+00 **** **** ****** ** PROGRAM STARTED AT 2022-10-01 11:09:02.437 ***** ** *** *** ** PROGRAM STARTED ON 5ac2caab732b ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 1773 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/cp2k/nvt-cl/run_1 CP2K| version string: CP2K version 2022.1 (Development Version) CP2K| source code revision number: unknown revision CP2K| cp2kflags: omp libint fftw3 libxc quip xsmm has_ieee_exceptions spglib ch CP2K| eck_diag libvori libbqb CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Sat Oct 1 08:02:37 UTC 2022 CP2K| Program compiled on a6323647fe95 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:884 :: 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 8147048 8147048 8147048 8147048 MEMORY| MemFree 135792 135792 135792 135792 MEMORY| Buffers 158792 158792 158792 158792 MEMORY| Cached 6569368 6569368 6569368 6569368 MEMORY| Slab 588948 588948 588948 588948 MEMORY| SReclaimable 518852 518852 518852 518852 MEMORY| MemLikelyFree 7382804 7382804 7382804 7382804 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2022) ** ** 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: 13.00586552084397 Hartree energy: 17.86025730667649 Exchange-correlation energy: -4.17197928931148 Total energy: -17.13874692073697 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138750708360782 @ 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 0.00361550 -17.1384145189 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00143001 -17.1385385626 -1.24E-04 3 OT DIIS 0.15E+00 0.0 0.00043055 -17.1385604389 -2.19E-05 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999991298 0.0000008702 Core density on regular grids: 8.0000000549 0.0000000549 Total charge density on r-space grids: 0.0000009250 Total charge density g-space grids: 0.0000009250 Overlap energy of the core charge distribution: 0.00000009358732 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.00899007158517 Hartree energy: 17.85824294288989 Exchange-correlation energy: -4.17290300106960 Total energy: -17.13856043892205 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138561289493161 @ 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 0.00104570 -17.1382682000 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00043133 -17.1382778712 -9.67E-06 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999991587 0.0000008413 Core density on regular grids: 8.0000000306 0.0000000306 Total charge density on r-space grids: 0.0000008719 Total charge density g-space grids: 0.0000008719 Overlap energy of the core charge distribution: 0.00000010753607 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.02643418966571 Hartree energy: 17.84513186446224 Exchange-correlation energy: -4.17695348696305 Total energy: -17.13827787121387 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138279410511032 @ 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 0.00142683 -17.1378825471 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00066346 -17.1378975856 -1.50E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999991937 0.0000008063 Core density on regular grids: 8.0000000182 0.0000000182 Total charge density on r-space grids: 0.0000008246 Total charge density g-space grids: 0.0000008246 Overlap energy of the core charge distribution: 0.00000012703346 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.04532793389891 Hartree energy: 17.83143231094249 Exchange-correlation energy: -4.18176741152141 Total energy: -17.13789758556139 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137900221691865 @ 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 0.00079794 -17.1374528915 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992232 0.0000007768 Core density on regular grids: 7.9999999889 -0.0000000111 Total charge density on r-space grids: 0.0000007657 Total charge density g-space grids: 0.0000007657 Overlap energy of the core charge distribution: 0.00000015375008 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.05388690110438 Hartree energy: 17.82668637136872 Exchange-correlation energy: -4.18513577177216 Total energy: -17.13745289146382 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137457233982701 @ 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 0.00291753 -17.1374911298 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00144467 -17.1375466879 -5.56E-05 3 OT DIIS 0.15E+00 0.0 0.00053320 -17.1375579440 -1.13E-05 *** SCF run converged in 3 steps *** Electronic density on regular grids: -7.9999992307 0.0000007693 Core density on regular grids: 7.9999999584 -0.0000000416 Total charge density on r-space grids: 0.0000007277 Total charge density g-space grids: 0.0000007277 Overlap energy of the core charge distribution: 0.00000014944517 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.06054216744669 Hartree energy: 17.82080523346294 Exchange-correlation energy: -4.18601494844120 Total energy: -17.13755794400122 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137560516463139 @ 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 0.00128795 -17.1378312178 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00048801 -17.1378468687 -1.57E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992288 0.0000007712 Core density on regular grids: 7.9999999465 -0.0000000535 Total charge density on r-space grids: 0.0000007176 Total charge density g-space grids: 0.0000007176 Overlap energy of the core charge distribution: 0.00000013632602 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.04677601801656 Hartree energy: 17.83087006189417 Exchange-correlation energy: -4.18260253903400 Total energy: -17.13784686871209 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137849525372097 @ 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 0.00053726 -17.1380636228 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992328 0.0000007672 Core density on regular grids: 7.9999999343 -0.0000000657 Total charge density on r-space grids: 0.0000007015 Total charge density g-space grids: 0.0000007015 Overlap energy of the core charge distribution: 0.00000012117957 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.03728556960704 Hartree energy: 17.83725548919475 Exchange-correlation energy: -4.17971425685849 Total energy: -17.13806362279198 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138066090913398 @ 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 0.00086217 -17.1381620449 -1.71E+01 *** SCF run converged in 1 steps *** Electronic density on regular grids: -7.9999992423 0.0000007577 Core density on regular grids: 7.9999999438 -0.0000000562 Total charge density on r-space grids: 0.0000007015 Total charge density g-space grids: 0.0000007015 Overlap energy of the core charge distribution: 0.00000010599394 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.01946070155338 Hartree energy: 17.85046551993807 Exchange-correlation energy: -4.17519782644751 Total energy: -17.13816204487696 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138168592624822 @ 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 0.00155649 -17.1378942844 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00067134 -17.1379144015 -2.01E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999992743 0.0000007257 Core density on regular grids: 7.9999999849 -0.0000000151 Total charge density on r-space grids: 0.0000007106 Total charge density g-space grids: 0.0000007106 Overlap energy of the core charge distribution: 0.00000011202381 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.02963069597389 Hartree energy: 17.84265083776985 Exchange-correlation energy: -4.17730550130466 Total energy: -17.13791440145195 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137917596426789 @ 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 0.00153313 -17.1377189891 -1.71E+01 2 OT DIIS 0.15E+00 0.0 0.00062835 -17.1377383096 -1.93E-05 *** SCF run converged in 2 steps *** Electronic density on regular grids: -7.9999993221 0.0000006779 Core density on regular grids: 8.0000000282 0.0000000282 Total charge density on r-space grids: 0.0000007061 Total charge density g-space grids: 0.0000007061 Overlap energy of the core charge distribution: 0.00000010851210 Self energy of the core charge distribution: -43.83289054591484 Core Hamiltonian energy: 13.03237236270223 Hartree energy: 17.84068345193949 Exchange-correlation energy: -4.17790368680757 Total energy: -17.13773830956859 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137741099341067 @ 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 22528 0.0% 100.0% 0.0% flops 13 x 5 x 4 27560 0.0% 100.0% 0.0% flops 5 x 13 x 4 27560 0.0% 100.0% 0.0% flops 5 x 5 x 4 31800 0.0% 100.0% 0.0% flops 13 x 13 x 4 71656 0.0% 100.0% 0.0% flops 4 x 4 x 23 99360 0.0% 100.0% 0.0% flops 5 x 4 x 5 120000 0.0% 100.0% 0.0% flops 23 x 4 x 4 122176 0.0% 100.0% 0.0% flops 13 x 4 x 5 156000 0.0% 100.0% 0.0% flops 5 x 4 x 13 156000 0.0% 100.0% 0.0% flops 13 x 4 x 13 202800 0.0% 100.0% 0.0% flops 23 x 4 x 23 355488 0.0% 100.0% 0.0% flops inhomo. stacks 0 0.0% 0.0% 0.0% flops total 1.392928E+06 0.0% 100.0% 0.0% flops max/rank 1.392928E+06 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2229 0.0% 100.0% 0.0% number of processed stacks 1373 0.0% 100.0% 0.0% average stack size 0.0 1.6 0.0 marketing flops 1.466744E+06 ------------------------------------------------------------------------------- # multiplications 775 max memory usage/rank 199.995392E+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 REF 17222 18.96% 0 collocate ortho REF 14865 16.36% 1 integrate ortho REF 12720 14.00% 0 integrate ortho REF 10960 12.06% 2 collocate ortho REF 10223 11.25% 2 integrate ortho REF 7548 8.31% 3 integrate ortho REF 5962 6.56% 4 integrate ortho REF 4719 5.19% 3 collocate ortho REF 2789 3.07% 5 integrate ortho REF 2675 2.94% 6 integrate ortho REF 732 0.81% 4 collocate ortho REF 294 0.32% 7 integrate ortho REF 77 0.08% 0 collocate general REF 33 0.04% 3 integrate general REF 33 0.04% ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 191 ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2022.1 (Development Version), the CP2K developers group (2022). 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 0.008 0.008 2.893 2.893 run_driver 1 2.0 0.003 0.003 2.813 2.813 qs_forces 11 3.0 0.001 0.001 2.125 2.125 qs_energies 11 4.0 0.001 0.001 1.684 1.684 scf_env_do_scf 11 5.0 0.000 0.000 1.377 1.377 scf_env_do_scf_inner_loop 31 6.0 0.002 0.002 1.074 1.074 rebuild_ks_matrix 42 7.2 0.000 0.000 0.816 0.816 qs_ks_build_kohn_sham_matrix 42 8.2 0.003 0.003 0.816 0.816 dbcsr_multiply_generic 775 11.6 0.025 0.025 0.534 0.534 readbuffer_s 57 3.0 0.520 0.520 0.520 0.520 sum_up_and_integrate 42 9.2 0.022 0.022 0.504 0.504 integrate_v_rspace 42 10.2 0.001 0.001 0.482 0.482 qs_ks_update_qs_env 42 7.0 0.000 0.000 0.465 0.465 qs_scf_new_mos 31 7.0 0.000 0.000 0.462 0.462 qs_scf_loop_do_ot 31 8.0 0.000 0.000 0.462 0.462 ot_scf_mini 31 9.0 0.000 0.000 0.439 0.439 qs_rho_update_rho_low 42 7.2 0.000 0.000 0.425 0.425 calculate_rho_elec 42 8.2 0.008 0.008 0.425 0.425 pw_transfer 515 10.7 0.016 0.016 0.385 0.385 grid_integrate_task_list 42 11.2 0.372 0.372 0.372 0.372 fft_wrap_pw1pw2 431 11.9 0.002 0.002 0.357 0.357 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.351 0.351 fft_wrap_pw1pw2_100 179 12.3 0.030 0.030 0.328 0.328 ot_mini 31 10.0 0.000 0.000 0.303 0.303 init_scf_loop 11 6.0 0.000 0.000 0.299 0.299 qs_ot_get_derivative 31 11.0 0.000 0.000 0.248 0.248 grid_collocate_task_list 42 9.2 0.221 0.221 0.221 0.221 make_m2s 1550 12.6 0.021 0.021 0.217 0.217 fft3d_s 432 13.8 0.200 0.200 0.216 0.216 density_rs2pw 42 9.2 0.001 0.001 0.196 0.196 init_scf_run 11 5.0 0.001 0.001 0.164 0.164 readbuffer_dv 33 3.0 0.164 0.164 0.164 0.164 scf_env_initial_rho_setup 11 6.0 0.000 0.000 0.163 0.163 multiply_cannon 775 12.6 0.043 0.043 0.152 0.152 wfi_extrapolate 11 7.0 0.000 0.000 0.140 0.140 qs_energies_init_hamiltonians 11 5.0 0.000 0.000 0.122 0.122 pw_poisson_solve 42 9.2 0.027 0.027 0.118 0.118 make_images 1550 13.6 0.030 0.030 0.114 0.114 potential_pw2rs 42 11.2 0.006 0.006 0.109 0.109 dbcsr_create_new 9409 13.6 0.057 0.057 0.099 0.099 prepare_preconditioner 11 7.0 0.000 0.000 0.096 0.096 qs_ot_get_p 42 9.5 0.000 0.000 0.087 0.087 qs_ot_get_derivative_diag 11 12.0 0.000 0.000 0.080 0.080 qs_vxc_create 42 9.2 0.000 0.000 0.073 0.073 xc_vxc_pw_create 42 10.2 0.010 0.010 0.072 0.072 build_core_hamiltonian_matrix_ 11 4.0 0.000 0.000 0.070 0.070 qs_ot_get_derivative_taylor 20 12.0 0.000 0.000 0.067 0.067 build_core_hamiltonian_matrix 11 6.0 0.000 0.000 0.065 0.065 apply_preconditioner_dbcsr 42 12.0 0.000 0.000 0.064 0.064 apply_all 42 13.0 0.000 0.000 0.064 0.064 pw_integral_ab 108 8.9 0.061 0.061 0.061 0.061 pw_scatter_s 210 14.2 0.060 0.060 0.060 0.060 subspace_eigenvalues_ks_dbcsr 22 8.5 0.001 0.001 0.058 0.058 make_preconditioner 11 8.0 0.000 0.000 0.058 0.058 pw_gather_s 221 13.5 0.058 0.058 0.058 0.058 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2022-10-01 11:09:05.642 ***** ** *** *** ** PROGRAM RAN ON 5ac2caab732b ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 1773 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/cp2k/nvt-cl/run_1 ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 2.0 -*- # __ ______ | |__) | | | # 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 --- begin input file content --- [step, time{femtosecond}, conserved, potential, kinetic_cv, pressure_cv, volume, temperature{kelvin}, kinetic_md, pressure_md ] x_centroid{atomic_unit} positions velocities forces 10 20222
localhost
21340 0.01 5000 init.xyz 750 750 5 50 100 0.5 True --- end input file content --- @SOCKET: Client asked for connection from ('127.0.0.1', 60820). Now hand-shaking. @SOCKET: Handshaking was successful. Added to the client list. @SOCKET: 22/10/01-11:09:02 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 60820)) @SOCKET: 22/10/01-11:09:03 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2068.7155601274467 # Average timings at MD step 0. t/step: 2.22626e-01 @SOCKET: 22/10/01-11:09:03 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2070.616526641166 # Average timings at MD step 1. t/step: 2.51199e-01 @SOCKET: 22/10/01-11:09:04 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2072.364563853666 # Average timings at MD step 2. t/step: 1.72182e-01 @SOCKET: 22/10/01-11:09:04 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2072.1107670273273 # Average timings at MD step 3. t/step: 2.21525e-01 @SOCKET: 22/10/01-11:09:04 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2070.2067217145495 # Average timings at MD step 4. t/step: 2.63050e-01 @SOCKET: 22/10/01-11:09:04 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2066.9311748926716 # Average timings at MD step 5. t/step: 2.10391e-01 @SOCKET: 22/10/01-11:09:04 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2065.1181375238166 # Average timings at MD step 6. t/step: 1.70771e-01 @SOCKET: 22/10/01-11:09:05 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2063.306538322711 # Average timings at MD step 7. t/step: 1.71634e-01 @SOCKET: 22/10/01-11:09:05 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2064.42189648032 # Average timings at MD step 8. t/step: 2.22893e-01 @SOCKET: 22/10/01-11:09:05 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 60820)) ThermoCL inherent dissipation time scale: 2063.9812786861257 # Average timings at MD step 9. t/step: 1.62246e-01 SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 139758349215552)> @ 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 7608128 works fine. Status: OK Removing intermediate container 5ac2caab732b ---> 292faee2c179 Step 40/41 : CMD cat $(find ./report.log -mmin +10) | sed '/^Summary:/ s/$/ (cached)/' ---> Running in 3e2793c0a222 Removing intermediate container 3e2793c0a222 ---> 125647e194ce Step 41/41 : ENTRYPOINT [] ---> Running in 94cfee6d1b8b Removing intermediate container 94cfee6d1b8b ---> cc2482f76291 [Warning] One or more build-args [GIT_COMMIT_SHA] were not consumed Successfully built cc2482f76291 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-i-pi-arch-668:master Pushing new image... done. #################### Running Image cp2k-i-pi #################### EndDate: 2022-10-01 11:09:25+00:00