StartDate: 2021-07-28 20:00:20+00:00 CpuId: 8x Intel Xeon W 2000 / D-2100 (Skylake / Cascade Lake) {Skylake}, 14nm CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info Trying to pull image cp2k-toolchain-mpich... success :-) Trying to pull image cp2k-i-pi... image not found. #################### Building Image cp2k-i-pi #################### Dockerfile: /tools/docker/Dockerfile.test_i-pi Build-Args: TOOLCHAIN=gcr.io/cp2k-org-project/img_cp2k-toolchain-mpich-arch-b51:gittree-64619e9-buildargs-68b329d Sending build context to Docker daemon 73.73kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> e429d070e110 Step 3/9 : WORKDIR /workspace ---> Running in dc417145ec4f Removing intermediate container dc417145ec4f ---> c66f5f041ba6 Step 4/9 : COPY ./scripts/install_basics.sh . ---> 99d8ce521e4e Step 5/9 : RUN ./install_basics.sh ---> Running in 89043d3624f1 Installing Ubuntu packages... debconf: delaying package configuration, since apt-utils is not installed Selecting previously unselected package libpopt0:amd64. (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 ... 14724 files and directories currently installed.) Preparing to unpack .../libpopt0_1.16-14_amd64.deb ... Unpacking libpopt0:amd64 (1.16-14) ... Selecting previously unselected package rsync. Preparing to unpack .../rsync_3.1.3-8_amd64.deb ... Unpacking rsync (3.1.3-8) ... Setting up libpopt0:amd64 (1.16-14) ... Setting up rsync (3.1.3-8) ... invoke-rc.d: could not determine current runlevel invoke-rc.d: policy-rc.d denied execution of start. Processing triggers for libc-bin (2.31-0ubuntu9.2) ... done. Cloning cp2k repository... done. Removing intermediate container 89043d3624f1 ---> 8ae04f36b537 Step 6/9 : COPY ./scripts/install_i-pi.sh . ---> a978841e7ac2 Step 7/9 : RUN ./install_i-pi.sh ---> Running in 73eba33da31b 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 ... 14760 files and directories currently installed.) Preparing to unpack .../0-python3-pkg-resources_45.2.0-1_all.deb ... Unpacking python3-pkg-resources (45.2.0-1) ... Selecting previously unselected package python-pip-whl. Preparing to unpack .../1-python-pip-whl_20.0.2-5ubuntu1.6_all.deb ... Unpacking python-pip-whl (20.0.2-5ubuntu1.6) ... Selecting previously unselected package python3-lib2to3. Preparing to unpack .../2-python3-lib2to3_3.8.10-0ubuntu1~20.04_all.deb ... Unpacking python3-lib2to3 (3.8.10-0ubuntu1~20.04) ... Selecting previously unselected package python3-distutils. Preparing to unpack .../3-python3-distutils_3.8.10-0ubuntu1~20.04_all.deb ... Unpacking python3-distutils (3.8.10-0ubuntu1~20.04) ... Selecting previously unselected package python3-setuptools. Preparing to unpack .../4-python3-setuptools_45.2.0-1_all.deb ... Unpacking python3-setuptools (45.2.0-1) ... Selecting previously unselected package python3-wheel. Preparing to unpack .../5-python3-wheel_0.34.2-1_all.deb ... Unpacking python3-wheel (0.34.2-1) ... Selecting previously unselected package python3-pip. Preparing to unpack .../6-python3-pip_20.0.2-5ubuntu1.6_all.deb ... Unpacking python3-pip (20.0.2-5ubuntu1.6) ... Setting up python3-pkg-resources (45.2.0-1) ... Setting up python3-wheel (0.34.2-1) ... Setting up python-pip-whl (20.0.2-5ubuntu1.6) ... Setting up python3-lib2to3 (3.8.10-0ubuntu1~20.04) ... Setting up python3-distutils (3.8.10-0ubuntu1~20.04) ... Setting up python3-setuptools (45.2.0-1) ... Setting up python3-pip (20.0.2-5ubuntu1.6) ... './local.pdbg' -> '/opt/cp2k-toolchain/install/arch/local.pdbg' './local.psmp' -> '/opt/cp2k-toolchain/install/arch/local.psmp' './local.sdbg' -> '/opt/cp2k-toolchain/install/arch/local.sdbg' './local.ssmp' -> '/opt/cp2k-toolchain/install/arch/local.ssmp' './local_coverage.pdbg' -> '/opt/cp2k-toolchain/install/arch/local_coverage.pdbg' './local_static.psmp' -> '/opt/cp2k-toolchain/install/arch/local_static.psmp' './local_static.ssmp' -> '/opt/cp2k-toolchain/install/arch/local_static.ssmp' './local_warn.psmp' -> '/opt/cp2k-toolchain/install/arch/local_warn.psmp' Warming cache by trying to compile... done. Removing intermediate container 73eba33da31b ---> 4bbf69c74a0e Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_i-pi.sh ./ ---> 5e59cf3e79ee Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_i-pi.sh"] ---> Running in b9368af2c92f Removing intermediate container b9368af2c92f ---> aa63b4197135 Successfully built aa63b4197135 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-i-pi-arch-b51:gittree-731eb6e-buildargs-25c0550 Pushing image cp2k-i-pi... done. #################### Running Image cp2k-i-pi #################### ========== Fetching Git Commit ========== CommitSHA: e62d1b4cda6999c32b7e3ad885b05b8538aca548 CommitTime: 2021-07-28 21:51:55 +0200 CommitAuthor: Ole Schütt CommitSubject: Offload: Add timing ranges and mem_info ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing i-Pi ========== ========== Running i-Pi Tests ========== SIRIUS 7.2.5, git hash: https://api.github.com/repos/electronic-structure/SIRIUS/git/ref/tags/v7.2.5 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| Number of 3D layers SINGLE DBCSR| Use MPI memory allocation F DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 83 DBCSR| MPI: My node id 0 DBCSR| MPI: Number of nodes 2 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 2021-07-28 20:23:20.361 ***** ** *** *** ** PROGRAM STARTED ON 60bbf99314df ** **** ****** PROGRAM STARTED BY ***** ** ** ** ** PROGRAM PROCESS ID 4404 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/cp2k/nvt-cl/run_1 CP2K| version string: CP2K version 9.0 (Development Version) CP2K| source code revision number: git:e62d1b4 CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack cosm CP2K| a quip smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag libvori libbqb CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Wed Jul 28 20:06:57 UTC 2021 CP2K| Program compiled on 73eba33da31b CP2K| Program compiled for local CP2K| Data directory path /workspace/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 ELPA GLOBAL| Minimum number of eigenvectors for ELPA usage 16 GLOBAL| Orthonormality check for eigenvectors enabled 5.000E-14 GLOBAL| Matrix multiplication library COSMA 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 2 GLOBAL| Number of threads for this process 2 GLOBAL| This output is from process 0 GLOBAL| CPU model name Intel(R) Xeon(R) CPU @ 2.00GHz GLOBAL| CPUID 1003 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 7326604 7326604 7326604 7326604 MEMORY| MemFree 3395260 3395260 3395260 3395260 MEMORY| Buffers 110448 110448 110448 110448 MEMORY| Cached 2595784 2595784 2595784 2595784 MEMORY| Slab 445408 445408 445408 445408 MEMORY| SReclaimable 329584 329584 329584 329584 MEMORY| MemLikelyFree 6431076 6431076 6431076 6431076 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000-2021) ** ** 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.]: 0.00 -------------------------------------------------------- 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 0.2 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 0.1 0.24244684 -16.8124428592 -6.88E-01 4 OT DIIS 0.15E+00 0.1 0.16957469 -16.9303009851 -1.18E-01 5 OT DIIS 0.15E+00 0.1 0.29475415 -16.9473363785 -1.70E-02 6 OT DIIS 0.15E+00 0.1 0.14087870 -17.0945521394 -1.47E-01 7 OT DIIS 0.15E+00 0.1 0.07722276 -17.1214695120 -2.69E-02 8 OT DIIS 0.15E+00 0.1 0.07715980 -17.1237733474 -2.30E-03 9 OT DIIS 0.15E+00 0.1 0.03703268 -17.1356684897 -1.19E-02 10 OT DIIS 0.15E+00 0.1 0.01161628 -17.1383070740 -2.64E-03 11 OT DIIS 0.15E+00 0.1 0.00513907 -17.1386959255 -3.89E-04 12 OT DIIS 0.15E+00 0.1 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: 17.86025730667648 Exchange-correlation energy: -4.17197928931151 Total energy: -17.13874692073701 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138750708360838 @ DRIVER MODE: Received positions @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: GETFORCE @ DRIVER MODE: Returning v,forces,stress @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: STATUS @ DRIVER MODE: Message from server: POSDATA 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 0.1 0.00361550 -17.1384145189 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00143001 -17.1385385626 -1.24E-04 3 OT DIIS 0.15E+00 0.1 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: 13.00899007158512 Hartree energy: 17.85824294288994 Exchange-correlation energy: -4.17290300106958 Total energy: -17.13856043892203 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138561289493136 @ 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 0.1 0.00104570 -17.1382682000 -1.71E+01 2 OT DIIS 0.15E+00 0.1 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: 13.02643418966563 Hartree energy: 17.84513186446230 Exchange-correlation energy: -4.17695348696305 Total energy: -17.13827787121389 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138279410511061 @ 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 0.1 0.00142683 -17.1378825471 -1.71E+01 2 OT DIIS 0.15E+00 0.1 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: 13.04532793389898 Hartree energy: 17.83143231094243 Exchange-correlation energy: -4.18176741152142 Total energy: -17.13789758556140 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137900221691876 @ 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 0.1 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: 13.05388690110445 Hartree energy: 17.82668637136867 Exchange-correlation energy: -4.18513577177217 Total energy: -17.13745289146381 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137457233982690 @ 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 0.1 0.00291753 -17.1374911298 -1.71E+01 2 OT DIIS 0.15E+00 0.1 0.00144467 -17.1375466879 -5.56E-05 3 OT DIIS 0.15E+00 0.1 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: 13.06054216744671 Hartree energy: 17.82080523346293 Exchange-correlation energy: -4.18601494844121 Total energy: -17.13755794400123 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137560516463125 @ 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 0.1 0.00128795 -17.1378312178 -1.71E+01 2 OT DIIS 0.15E+00 0.1 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: 17.83087006189418 Exchange-correlation energy: -4.18260253903400 Total energy: -17.13784686871207 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137849525372062 @ 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 0.1 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: 13.03728556960716 Hartree energy: 17.83725548919465 Exchange-correlation energy: -4.17971425685851 Total energy: -17.13806362279196 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 0.1 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: 13.01946070155319 Hartree energy: 17.85046551993823 Exchange-correlation energy: -4.17519782644748 Total energy: -17.13816204487695 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.138168592624819 @ 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 0.1 0.00155649 -17.1378942844 -1.71E+01 2 OT DIIS 0.15E+00 0.1 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: 13.02963069597372 Hartree energy: 17.84265083776999 Exchange-correlation energy: -4.17730550130464 Total energy: -17.13791440145195 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137917596426799 @ 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 0.1 0.00153313 -17.1377189891 -1.71E+01 2 OT DIIS 0.15E+00 0.1 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: 13.03237236270237 Hartree energy: 17.84068345193938 Exchange-correlation energy: -4.17790368680759 Total energy: -17.13773830956859 ENERGY| Total FORCE_EVAL ( QS ) energy [a.u.]: -17.137741099341063 @ 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 4 x 4 x 10 43200 0.0% 100.0% 0.0% flops 10 x 4 x 4 53120 0.0% 100.0% 0.0% flops 4 x 4 x 13 56160 0.0% 100.0% 0.0% flops 10 x 4 x 10 67200 0.0% 100.0% 0.0% flops 13 x 4 x 4 69056 0.0% 100.0% 0.0% flops 13 x 13 x 4 71656 0.0% 100.0% 0.0% flops 13 x 4 x 10 87360 0.0% 100.0% 0.0% flops 10 x 4 x 13 87360 0.0% 100.0% 0.0% flops 5 x 4 x 5 120000 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 316368 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 849.888000E+03 0.0% 100.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 2782 0.0% 100.0% 0.0% number of processed stacks 2014 0.0% 100.0% 0.0% average stack size 0.0 1.4 0.0 marketing flops 1.466744E+06 ------------------------------------------------------------------------------- # multiplications 775 max memory usage/rank 220.098560E+06 # max total images/rank 2 # max 3D layers 1 # MPI messages exchanged 1550 MPI messages size (bytes): total size 354.368000E+03 min size 0.000000E+00 max size 736.000000E+00 average size 228.624512E+00 MPI breakdown and total messages size (bytes): size <= 128 759 43776 128 < size <= 8192 791 310592 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 0 0 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- *** WARNING in dbcsr_mm.F:294 :: Using a non-square number of MPI ranks *** *** might lead to poor performance. Used ranks: 2 Suggested: 1 4 *** ------------------------------------------------------------------------------- - - - DBCSR MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Bcast 17 12. MP_Allreduce 3917 8. MP_Alltoall 5046 246. MP_ISend 4990 109. MP_IRecv 5366 89. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - 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] 211 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 8 MP_Bcast 436 419878. MP_Allreduce 1912 46. MP_Sync 235 MP_Alltoall 431 684172. MP_ISendRecv 358 64868. MP_Wait 358 MP_Send 57 4. ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 9.0 (Development Version), the CP2K developers group (2021). 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 Marek, A; Blum, V; Johanni, R; Havu, V; Lang, B; Auckenthaler, T; Heinecke, A; Bungartz, H; Lederer, H. Journal of Physics: Condensed Matter, 26 (21), (2014). The ELPA library: scalable parallel eigenvalue solutions for electronic structure theory and computational science. https://doi.org/10.1088/0953-8984/26/21/213201 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 0.143 0.152 5.698 5.699 run_driver 1 2.0 0.932 1.856 5.115 5.115 qs_forces 11 3.0 0.001 0.001 3.166 3.166 qs_energies 11 4.0 0.111 0.111 2.801 2.801 scf_env_do_scf 11 5.0 0.017 0.018 2.112 2.113 scf_env_do_scf_inner_loop 31 6.0 0.003 0.004 1.578 1.578 dbcsr_multiply_generic 775 11.6 0.046 0.047 1.177 1.200 mp_sync 235 5.1 0.525 1.043 0.525 1.043 qs_scf_new_mos 31 7.0 0.000 0.000 0.985 0.985 qs_scf_loop_do_ot 31 8.0 0.000 0.000 0.985 0.985 ot_scf_mini 31 9.0 0.002 0.002 0.935 0.935 readbuffer_s 57 3.0 0.406 0.813 0.406 0.813 rebuild_ks_matrix 42 7.2 0.000 0.000 0.743 0.743 qs_ks_build_kohn_sham_matrix 42 8.2 0.010 0.011 0.742 0.742 ot_mini 31 10.0 0.000 0.000 0.633 0.633 make_m2s 1550 12.6 0.037 0.037 0.524 0.530 qs_ot_get_derivative 31 11.0 0.002 0.002 0.516 0.516 init_scf_loop 11 6.0 0.000 0.000 0.511 0.511 qs_ks_update_qs_env 42 7.0 0.000 0.000 0.469 0.470 qs_rho_update_rho 42 7.2 0.001 0.001 0.437 0.438 calculate_rho_elec 42 8.2 0.009 0.010 0.435 0.437 sum_up_and_integrate 42 9.2 0.005 0.005 0.390 0.417 integrate_v_rspace 42 10.2 0.002 0.003 0.385 0.412 make_images 1550 13.6 0.055 0.056 0.324 0.329 pw_transfer 515 10.7 0.028 0.028 0.326 0.326 multiply_cannon 775 12.6 0.082 0.082 0.306 0.311 init_scf_run 11 5.0 0.001 0.001 0.303 0.303 scf_env_initial_rho_setup 11 6.0 0.000 0.001 0.302 0.302 fft_wrap_pw1pw2 431 11.9 0.004 0.004 0.292 0.292 grid_integrate_task_list 42 11.2 0.254 0.282 0.254 0.282 density_rs2pw 42 9.2 0.003 0.003 0.241 0.279 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.277 0.277 fft_wrap_pw1pw2_100 179 12.3 0.035 0.035 0.243 0.243 prepare_preconditioner 11 7.0 0.000 0.000 0.236 0.236 qs_energies_init_hamiltonians 11 5.0 0.003 0.003 0.233 0.233 grid_collocate_task_list 42 9.2 0.183 0.222 0.183 0.222 qs_init_subsys 1 2.0 0.102 0.103 0.203 0.203 qs_ot_get_p 42 9.5 0.000 0.000 0.193 0.196 rs_pw_transfer 358 11.0 0.004 0.005 0.151 0.196 dbcsr_create_new 11573 13.8 0.109 0.109 0.191 0.192 fft3d_ps 431 13.9 0.112 0.112 0.182 0.182 wfi_extrapolate 11 7.0 0.001 0.001 0.181 0.182 topology_control 1 2.0 0.118 0.118 0.166 0.167 qs_ot_get_derivative_diag 11 12.0 0.000 0.000 0.165 0.165 make_preconditioner 11 8.0 0.012 0.012 0.152 0.152 mp_waitall_1 22058 16.0 0.097 0.141 0.097 0.141 build_core_hamiltonian_matrix 11 6.0 0.060 0.061 0.134 0.140 qs_ot_get_derivative_taylor 20 12.0 0.000 0.000 0.140 0.140 rs_pw_transfer_RS2PW_100 53 10.8 0.044 0.045 0.093 0.138 apply_preconditioner_dbcsr 42 12.0 0.000 0.000 0.134 0.134 apply_all 42 13.0 0.001 0.001 0.134 0.134 subspace_eigenvalues_ks_dbcsr 22 8.5 0.001 0.001 0.131 0.131 potential_pw2rs 42 11.2 0.003 0.003 0.128 0.128 dbcsr_make_images_dense 1228 14.0 0.019 0.019 0.111 0.121 ot_diis_step 31 11.0 0.001 0.001 0.116 0.116 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2021-07-28 20:23:27.483 ***** ** *** *** ** PROGRAM RAN ON 60bbf99314df ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 4404 **** ** ******* ** 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', 45662). Now hand-shaking. @SOCKET: Handshaking was successful. Added to the client list. @SOCKET: 21/07/28-20:23:22 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! @SOCKET: 21/07/28-20:23:23 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2068.7155601274467 # Average timings at MD step 0. t/step: 4.09867e-01 @SOCKET: 21/07/28-20:23:24 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2070.616526641166 # Average timings at MD step 1. t/step: 3.49474e-01 @SOCKET: 21/07/28-20:23:24 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2072.364563853666 # Average timings at MD step 2. t/step: 3.49500e-01 @SOCKET: 21/07/28-20:23:24 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2072.1107670273277 # Average timings at MD step 3. t/step: 3.28808e-01 @SOCKET: 21/07/28-20:23:25 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2070.20672171455 # Average timings at MD step 4. t/step: 4.21781e-01 @SOCKET: 21/07/28-20:23:25 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2066.931174892672 # Average timings at MD step 5. t/step: 3.59721e-01 @SOCKET: 21/07/28-20:23:26 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2065.118137523817 # Average timings at MD step 6. t/step: 3.10003e-01 @SOCKET: 21/07/28-20:23:26 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2063.3065383227117 # Average timings at MD step 7. t/step: 3.00621e-01 @SOCKET: 21/07/28-20:23:26 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2064.4218964803213 # Average timings at MD step 8. t/step: 3.59039e-01 @SOCKET: 21/07/28-20:23:27 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 45662)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2063.981278686127 # Average timings at MD step 9. t/step: 3.79692e-01 SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 139662364960576)> @ SIMULATION: Exiting cleanly. !W! Soft exit has been requested with message: ' @ SIMULATION: Exiting cleanly.'. 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 c3df4f4 works fine. Status: OK EndDate: 2021-07-28 20:23:28+00:00