StartDate: 2020-07-11 11:03:34+00:00 CpuId: 16x Intel Core i7-5000 Extreme Edition (Haswell R2) / Xeon E5-x600 / Xeon E5-4800 / Xeon E5-8800 v3 (Haswell-EP), 22nm CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids 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-132:gittree-8708245-buildargs-68b329d Sending build context to Docker daemon 70.14kB Step 1/9 : ARG TOOLCHAIN=cp2k/toolchain:latest Step 2/9 : FROM ${TOOLCHAIN} ---> 9b20151c95f6 Step 3/9 : WORKDIR /workspace ---> Using cache ---> 1d50bde626eb Step 4/9 : COPY ./scripts/install_basics.sh . ---> Using cache ---> 60e474a9da62 Step 5/9 : RUN ./install_basics.sh ---> Using cache ---> 643319508a44 Step 6/9 : COPY ./scripts/install_i-pi.sh . ---> Using cache ---> 32e181116928 Step 7/9 : RUN ./install_i-pi.sh ---> Using cache ---> 8c3a1f189c97 Step 8/9 : COPY ./scripts/ci_entrypoint.sh ./scripts/test_i-pi.sh ./ ---> 8678c95a0dea Step 9/9 : CMD ["./ci_entrypoint.sh", "./test_i-pi.sh"] ---> Running in fe2df74de000 Removing intermediate container fe2df74de000 ---> 8f3bbe5a04a2 Successfully built 8f3bbe5a04a2 Successfully tagged gcr.io/cp2k-org-project/img_cp2k-i-pi-arch-132:gittree-0916c5d-buildargs-5408dc4 Pushing image cp2k-i-pi... done. #################### Running Image cp2k-i-pi #################### ========== Fetching Git Commit ========== CommitSHA: f048338a4f395105ed73d1f245e5f5cb8ae21469 CommitTime: 2020-07-10 22:50:35 +0200 CommitAuthor: Ole Schütt CommitSubject: QM/MM: Add error message for required COMMENSURATE grids ========== Running Test ========== ========== Compiling CP2K ========== Compiling cp2k... done. ========== Installing i-Pi ========== ========== Running i-Pi Tests ========== ____ ____ ____ ____ / \ / \ / \ / \ | ################################# | \__#_/ \____/ \____/ \_#__/ # _ _______ _____ # # (_) |_ __ \|_ _| # -*- v 2.0 -*- # __ ______ | |__) | | | # Y [ ||______|| ___/ | | # A Universal Force Engine 0 0 | | _| |_ _| |_ # # [___] |_____| |_____| # __#_ ____ ____ _#__ / # \ / \ / \ / # \ | ################################# | \____/ \____/ \____/ \____/ fetching ffsocket returning [] returning [] returning [] returning [] returning [ 0. 0. 0. 0. 0. 0. 0. 0. 0.] returning [ 1.] returning 0.0 returning 0.0023751114 returning -1.0 returning [-1. -0. -0. -0. -1. -0. -0. -0. -1.] returning 0.0 returning 20.6706865 returning 206.706865 returning 0.0 returning 2067.06865 returning 4134.1373 returning 206.706865 returning 0.0 returning 2067.06865 returning 4134.1373 returning 0.0 returning 0.0 returning 1.0 # Initializing system object # Initializing simulation object # Initializer (stage 1) parsing positions object. Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing masses object. Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing labels object. Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing cell object. Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit Initializing from file init.xyz. Dimension: length, units: automatic, cell_units: automatic Interpreting input with dimension length, units angstrom and cell units atomic_unit # Initializer (stage 1) parsing momenta object. # Resampling velocities at temperature 750.0 kelvin NOW 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 ***** ** ** ** ** PROGRAM PROCESS ID 104684 **** ** ******* ** PROGRAM STARTED IN /opt/i-pi/examples/cp2k/nvt-cl/run_1 CP2K| version string: CP2K version 8.0 (Development Version) CP2K| source code revision number: git:f048338 CP2K| cp2kflags: omp libint fftw3 libxc pexsi elpa parallel mpi3 scalapack quip CP2K| smm_dnn smm xsmm plumed2 has_ieee_exceptions spglib sirius check_diag CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at Sat Jul 11 11:05:55 UTC 2020 CP2K| Program compiled on 6b840cda7887 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| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. ELPA GLOBAL| Run type DRIVER GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F 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 @ 2.30GHz GLOBAL| CPUID 1002 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 14774984 14774984 14774984 14774984 MEMORY| MemFree 2435572 2435572 2435572 2435572 MEMORY| Buffers 106348 106348 106348 106348 MEMORY| Cached 10403308 10403308 10403308 10403308 MEMORY| Slab 824916 824916 824916 824916 MEMORY| SReclaimable 647648 647648 647648 647648 MEMORY| MemLikelyFree 13592876 13592876 13592876 13592876 GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K developers group (2000 - 2020) ** ** 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 0.1 0.32892337 -15.4822254377 -1.55E+01 2 OT DIIS 0.15E+00 0.1 0.39486127 -16.1247656715 -6.43E-01 3 OT DIIS 0.15E+00 0.1 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: 13.00586552084393 Hartree energy: 17.86025730667648 Exchange-correlation energy: -4.17197928931150 Total energy: -17.13874692073704 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138750708360870 @ 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: 13.00899007158515 Hartree energy: 17.85824294288991 Exchange-correlation energy: -4.17290300106960 Total energy: -17.13856043892205 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138561289493154 @ 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: 13.02643418966571 Hartree energy: 17.84513186446223 Exchange-correlation energy: -4.17695348696306 Total energy: -17.13827787121389 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138279410511071 @ 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: 13.04532793389897 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: 13.05388690110450 Hartree energy: 17.82668637136863 Exchange-correlation energy: -4.18513577177218 Total energy: -17.13745289146381 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137457233982694 @ 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: 13.06054216744673 Hartree energy: 17.82080523346291 Exchange-correlation energy: -4.18601494844122 Total energy: -17.13755794400124 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 0.1 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: 13.04677601801662 Hartree energy: 17.83087006189414 Exchange-correlation energy: -4.18260253903401 Total energy: -17.13784686871206 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137849525372072 @ 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: 13.03728556960723 Hartree energy: 17.83725548919460 Exchange-correlation energy: -4.17971425685853 Total energy: -17.13806362279197 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138066090913412 @ 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: 13.01946070155323 Hartree energy: 17.85046551993820 Exchange-correlation energy: -4.17519782644749 Total energy: -17.13816204487696 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.138168592624815 @ 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: 13.02963069597376 Hartree energy: 17.84265083776996 Exchange-correlation energy: -4.17730550130466 Total energy: -17.13791440145196 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137917596426821 @ 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: 13.03237236270239 Hartree energy: 17.84068345193936 Exchange-correlation energy: -4.17790368680759 Total energy: -17.13773830956858 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -17.137741099341060 @ 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 165.187584E+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:297 :: 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. ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 158 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS AVE VOLUME [Bytes] MP_Group 8 MP_Bcast 472 387854. MP_Allreduce 1534 50. MP_Sync 190 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 8.0 (Development Version), the CP2K developers group (2020). 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 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 0.009 0.011 6.001 6.002 run_driver 1 2.0 1.144 2.282 5.889 5.889 qs_forces 11 3.0 0.001 0.001 3.371 3.371 qs_energies 11 4.0 0.001 0.001 2.944 2.944 scf_env_do_scf 11 5.0 0.001 0.001 2.423 2.423 scf_env_do_scf_inner_loop 31 6.0 0.003 0.003 1.963 1.963 readbuffer_s 57 3.0 0.600 1.199 0.600 1.199 dbcsr_multiply_generic 775 11.6 0.043 0.043 1.017 1.105 mp_sync 190 3.2 0.544 1.083 0.544 1.083 qs_rho_update_rho 42 7.2 0.000 0.001 1.054 1.055 calculate_rho_elec 42 8.2 0.615 0.825 1.054 1.054 rebuild_ks_matrix 42 7.2 0.000 0.000 0.935 0.935 qs_ks_build_kohn_sham_matrix 42 8.2 0.006 0.006 0.934 0.935 qs_scf_new_mos 31 7.0 0.000 0.000 0.788 0.788 qs_scf_loop_do_ot 31 8.0 0.000 0.000 0.788 0.788 ot_scf_mini 31 9.0 0.001 0.001 0.749 0.749 density_rs2pw 42 9.2 0.002 0.002 0.424 0.633 sum_up_and_integrate 42 9.2 0.011 0.011 0.530 0.623 integrate_v_rspace_low 42 10.2 0.380 0.473 0.519 0.611 qs_ks_update_qs_env 42 7.0 0.000 0.000 0.593 0.593 rs_pw_transfer 358 11.0 0.004 0.005 0.326 0.543 ot_mini 31 10.0 0.000 0.000 0.513 0.513 rs_pw_transfer_RS2PW_100 53 10.8 0.047 0.048 0.269 0.485 mp_waitall_1 22058 16.0 0.255 0.469 0.255 0.469 init_scf_loop 11 6.0 0.000 0.001 0.455 0.455 qs_ot_get_derivative 31 11.0 0.000 0.000 0.418 0.418 make_m2s 1550 12.6 0.034 0.035 0.403 0.406 init_scf_run 11 5.0 0.001 0.001 0.364 0.364 scf_env_initial_rho_setup 11 6.0 0.000 0.001 0.364 0.364 qs_ks_update_qs_env_forces 11 4.0 0.000 0.000 0.344 0.344 pw_transfer 515 10.7 0.025 0.025 0.323 0.324 wfi_extrapolate 11 7.0 0.001 0.001 0.318 0.318 fft_wrap_pw1pw2 431 11.9 0.003 0.003 0.290 0.291 multiply_cannon 775 12.6 0.074 0.074 0.269 0.270 fft_wrap_pw1pw2_100 179 12.3 0.035 0.035 0.252 0.253 make_images 1550 13.6 0.050 0.050 0.243 0.248 mp_bcast_im 65 9.9 0.114 0.227 0.114 0.227 readbuffer_dv 33 3.0 0.113 0.226 0.113 0.226 mp_sum_l 3602 12.7 0.125 0.206 0.125 0.206 prepare_preconditioner 11 7.0 0.000 0.000 0.197 0.198 fft3d_ps 431 13.9 0.116 0.117 0.183 0.184 qs_ot_get_p 42 9.5 0.000 0.000 0.147 0.149 dbcsr_create_new 11573 13.8 0.084 0.085 0.144 0.145 qs_ot_get_derivative_diag 11 12.0 0.000 0.000 0.138 0.138 potential_pw2rs 42 11.2 0.004 0.004 0.129 0.129 make_preconditioner 11 8.0 0.000 0.000 0.125 0.125 qs_energies_init_hamiltonians 11 5.0 0.000 0.000 0.121 0.121 ------------------------------------------------------------------------------- The number of warnings for this run is : 1 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2020-07-11 11:13:14.404 ***** ** *** *** ** PROGRAM RAN ON 6b840cda7887 ** **** ****** PROGRAM RAN BY ***** ** ** ** ** PROGRAM PROCESS ID 104684 **** ** ******* ** PROGRAM STOPPED IN /opt/i-pi/examples/cp2k/nvt-cl/run_1 e='dynamics'> 5 50 100 0.5 True --- end input file content --- @SOCKET: Client asked for connection from ('127.0.0.1', 43282). Now hand-shaking. @SOCKET: Handshaking was successful. Added to the client list. @SOCKET: 20/07/11-11:13:08 Assigning [ none] request id 0 to client with last-id None ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! @SOCKET: 20/07/11-11:13:09 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2068.71556013 # Average timings at MD step 0. t/step: 5.34729e-01 @SOCKET: 20/07/11-11:13:10 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2070.61652664 # Average timings at MD step 1. t/step: 4.85919e-01 @SOCKET: 20/07/11-11:13:10 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2072.36456385 # Average timings at MD step 2. t/step: 4.41717e-01 @SOCKET: 20/07/11-11:13:11 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2072.11076703 # Average timings at MD step 3. t/step: 3.84547e-01 @SOCKET: 20/07/11-11:13:11 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2070.20672171 # Average timings at MD step 4. t/step: 5.40483e-01 @SOCKET: 20/07/11-11:13:12 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2066.93117489 # Average timings at MD step 5. t/step: 4.39063e-01 @SOCKET: 20/07/11-11:13:12 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2065.11813752 # Average timings at MD step 6. t/step: 3.85566e-01 @SOCKET: 20/07/11-11:13:13 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2063.30653832 # Average timings at MD step 7. t/step: 3.83850e-01 @SOCKET: 20/07/11-11:13:13 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2064.42189648 # Average timings at MD step 8. t/step: 4.36368e-01 @SOCKET: 20/07/11-11:13:13 Assigning [match] request id 0 to client with last-id 0 ( 0/ 1 : ('127.0.0.1', 43282)) !W! @SOCKET: Timeout in getforce, trying again! ThermoCL inherent dissipation time scale: 2063.98127869 # Average timings at MD step 9. t/step: 4.37691e-01 SOFTEXIT CALLED FROM THREAD <_MainThread(MainThread, started 140476153449344)> @ 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 68e0e09 works fine. Status: OK EndDate: 2020-07-11 11:13:19+00:00