DBCSR| Multiplication driver BLAS DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Maximum elements for images UNLIMITED DBCSR| Randmat seed 12341313 DBCSR| Multiplication size stacks 3 DBCSR| Use MPI memory allocation T DBCSR| Use RMA algorithm F DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2018-04-18 09:46:21.116 ***** ** *** *** ** PROGRAM STARTED ON lenovo700 ** **** ****** PROGRAM STARTED BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 6054 **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/WP1/nom ad-lab-base/parsers/cp2k/regtests/cp2 k_2.6.2/cube/single_point_default_nam e CP2K| version string: CP2K version 3.0 CP2K| source code revision number: svn:16458 CP2K| cp2kflags: libint fftw3 libxc parallel mpi2 scalapack CP2K| is freely available from https://www.cp2k.org/ CP2K| Program compiled at ma 4.7.2016 10.44.00 +0300 CP2K| Program compiled on lenovo700 CP2K| Program compiled for Linux-x86-64-gfortran_basic CP2K| Data directory path /home/lauri/cp2k30/cp2k/data CP2K| Input file name si_bulk8.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name Si_bulk8 GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type ENERGY_FORCE GLOBAL| All-to-all communication in single precision F GLOBAL| FFTs using library dependent lengths F GLOBAL| Global print level MEDIUM GLOBAL| Total number of message passing processes 1 GLOBAL| Number of threads for this process 1 GLOBAL| This output is from process 0 GLOBAL| CPU model name : Intel(R) Core(TM) i7-6700HQ CPU @ 2.60GHz MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 7961676 7961676 7961676 7961676 MEMORY| MemFree 4157360 4157360 4157360 4157360 MEMORY| Buffers 285364 285364 285364 285364 MEMORY| Cached 1848796 1848796 1848796 1848796 MEMORY| Slab 151760 151760 151760 151760 MEMORY| SReclaimable 100960 100960 100960 100960 MEMORY| MemLikelyFree 6392480 6392480 6392480 6392480 *** Fundamental physical constants (SI units) *** *** Literature: B. J. Mohr and B. N. Taylor, *** CODATA recommended values of the fundamental physical *** constants: 2006, Web Version 5.1 *** http://physics.nist.gov/constants Speed of light in vacuum [m/s] 2.99792458000000E+08 Magnetic constant or permeability of vacuum [N/A**2] 1.25663706143592E-06 Electric constant or permittivity of vacuum [F/m] 8.85418781762039E-12 Planck constant (h) [J*s] 6.62606896000000E-34 Planck constant (h-bar) [J*s] 1.05457162825177E-34 Elementary charge [C] 1.60217648700000E-19 Electron mass [kg] 9.10938215000000E-31 Electron g factor [ ] -2.00231930436220E+00 Proton mass [kg] 1.67262163700000E-27 Fine-structure constant 7.29735253760000E-03 Rydberg constant [1/m] 1.09737315685270E+07 Avogadro constant [1/mol] 6.02214179000000E+23 Boltzmann constant [J/K] 1.38065040000000E-23 Atomic mass unit [kg] 1.66053878200000E-27 Bohr radius [m] 5.29177208590000E-11 *** Conversion factors *** [u] -> [a.u.] 1.82288848426455E+03 [Angstrom] -> [Bohr] = [a.u.] 1.88972613288564E+00 [a.u.] = [Bohr] -> [Angstrom] 5.29177208590000E-01 [a.u.] -> [s] 2.41888432650478E-17 [a.u.] -> [fs] 2.41888432650478E-02 [a.u.] -> [J] 4.35974393937059E-18 [a.u.] -> [N] 8.23872205491840E-08 [a.u.] -> [K] 3.15774647902944E+05 [a.u.] -> [kJ/mol] 2.62549961709828E+03 [a.u.] -> [kcal/mol] 6.27509468713739E+02 [a.u.] -> [Pa] 2.94210107994716E+13 [a.u.] -> [bar] 2.94210107994716E+08 [a.u.] -> [atm] 2.90362800883016E+08 [a.u.] -> [eV] 2.72113838565563E+01 [a.u.] -> [Hz] 6.57968392072181E+15 [a.u.] -> [1/cm] (wave numbers) 2.19474631370540E+05 [a.u./Bohr**2] -> [1/cm] 5.14048714338585E+03 CELL_TOP| Volume [angstrom^3]: 160.165 CELL_TOP| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431 CELL_TOP| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431 CELL_TOP| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431 CELL_TOP| Angle (b,c), alpha [degree]: 90.000 CELL_TOP| Angle (a,c), beta [degree]: 90.000 CELL_TOP| Angle (a,b), gamma [degree]: 90.000 CELL_TOP| Numerically orthorhombic: YES GENERATE| Preliminary Number of Bonds generated: 0 GENERATE| Achieved consistency in connectivity generation. CELL| Volume [angstrom^3]: 160.165 CELL| Vector a [angstrom]: 5.431 0.000 0.000 |a| = 5.431 CELL| Vector b [angstrom]: 0.000 5.431 0.000 |b| = 5.431 CELL| Vector c [angstrom]: 0.000 0.000 5.431 |c| = 5.431 CELL| Angle (b,c), alpha [degree]: 90.000 CELL| Angle (a,c), beta [degree]: 90.000 CELL| Angle (a,b), gamma [degree]: 90.000 CELL| Numerically orthorhombic: YES CELL_REF| Volume [angstrom^3]: 160.165 CELL_REF| Vector a [angstrom 5.431 0.000 0.000 |a| = 5.431 CELL_REF| Vector b [angstrom 0.000 5.431 0.000 |b| = 5.431 CELL_REF| Vector c [angstrom 0.000 0.000 5.431 |c| = 5.431 CELL_REF| Angle (b,c), alpha [degree]: 90.000 CELL_REF| Angle (a,c), beta [degree]: 90.000 CELL_REF| Angle (a,b), gamma [degree]: 90.000 CELL_REF| Numerically orthorhombic: YES ******************************************************************************* ******************************************************************************* ** ** ** ##### ## ## ** ** ## ## ## ## ## ** ** ## ## ## ###### ** ** ## ## ## ## ## ##### ## ## #### ## ##### ##### ** ** ## ## ## ## ## ## ## ## ## ## ## ## ## ## ** ** ## ## ## ## ## ## ## #### ### ## ###### ###### ** ** ## ### ## ## ## ## ## ## ## ## ## ## ** ** ####### ##### ## ##### ## ## #### ## ##### ## ** ** ## ## ** ** ** ** ... make the atoms dance ** ** ** ** Copyright (C) by CP2K Developers Group (2000 - 2015) ** ** ** ******************************************************************************* DFT| Spin restricted Kohn-Sham (RKS) calculation RKS DFT| Multiplicity 1 DFT| Number of spin states 1 DFT| Charge 0 DFT| Self-interaction correction (SIC) NO DFT| Cutoffs: density 1.000000E-10 DFT| gradient 1.000000E-10 DFT| tau 1.000000E-10 DFT| cutoff_smoothing_range 0.000000E+00 DFT| XC density smoothing NONE DFT| XC derivatives PW FUNCTIONAL| ROUTINE=NEW FUNCTIONAL| PADE: FUNCTIONAL| S. Goedecker, M. Teter and J. Hutter, Phys. Rev. B 54, 1703 (1996) QS| Method: GPW QS| Density plane wave grid type NON-SPHERICAL FULLSPACE QS| Number of grid levels: 4 QS| Density cutoff [a.u.]: 150.0 QS| Multi grid cutoff [a.u.]: 1) grid level 150.0 QS| 2) grid level 50.0 QS| 3) grid level 16.7 QS| 4) grid level 5.6 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 30.0 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 1.0E-05 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-12 QS| eps_rho_gspace: 1.0E-10 QS| eps_rho_rspace: 1.0E-10 QS| eps_gvg_rspace: 1.0E-05 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-07 ATOMIC KIND INFORMATION 1. Atomic kind: Si Number of atoms: 8 Orbital Basis Set DZVP-GTH-PADE Number of orbital shell sets: 2 Number of orbital shells: 5 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 14 Number of spherical basis functions: 13 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 3s 1.203242 0.269412 0.468841 -0.102290 0.167986 -0.147195 0.057562 -0.015996 1 2 4s 1.203242 0.000000 0.468841 0.000000 0.167986 0.000000 0.057562 0.083755 1 3 4px 1.203242 0.085242 0.468841 -0.143473 0.167986 -0.083408 0.057562 -0.014565 1 3 4py 1.203242 0.085242 0.468841 -0.143473 0.167986 -0.083408 0.057562 -0.014565 1 3 4pz 1.203242 0.085242 0.468841 -0.143473 0.167986 -0.083408 0.057562 -0.014565 1 4 5px 1.203242 0.000000 0.468841 0.000000 0.167986 0.000000 0.057562 0.040189 1 4 5py 1.203242 0.000000 0.468841 0.000000 0.167986 0.000000 0.057562 0.040189 1 4 5pz 1.203242 0.000000 0.468841 0.000000 0.167986 0.000000 0.057562 0.040189 2 1 3dx2 0.450000 0.406941 2 1 3dxy 0.450000 0.704842 2 1 3dxz 0.450000 0.704842 2 1 3dy2 0.450000 0.406941 2 1 3dyz 0.450000 0.704842 2 1 3dz2 0.450000 0.406941 Potential information for GTH-PADE-q4 Description: Goedecker-Teter-Hutter pseudopotential Goedecker et al., PRB 54, 1703 (1996) Hartwigsen et al., PRB 58, 3641 (1998) Krack, TCA 114, 145 (2005) Gaussian exponent of the core charge distribution: 2.582645 Electronic configuration (s p d ...): 2 2 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.440000 -7.336103 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.422738 5.906928 -1.261894 -1.261894 3.258196 1 0.484278 2.727013 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 1 - Atoms: 8 - Shell sets: 16 - Shells: 40 - Primitive Cartesian functions: 40 - Cartesian basis functions: 112 - Spherical basis functions: 104 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 0 - Non-local part of the GTH pseudopotential: 2 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 Si 14 0.000000 0.000000 0.000000 4.00 28.0855 2 1 Si 14 0.000000 2.715349 2.715349 4.00 28.0855 3 1 Si 14 2.715349 2.715349 0.000000 4.00 28.0855 4 1 Si 14 2.715349 0.000000 2.715349 4.00 28.0855 5 1 Si 14 4.073023 1.357674 4.073023 4.00 28.0855 6 1 Si 14 1.357674 1.357674 1.357674 4.00 28.0855 7 1 Si 14 1.357674 4.073023 4.073023 4.00 28.0855 8 1 Si 14 4.073023 4.073023 1.357674 4.00 28.0855 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 300 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-07 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: BROYDEN_MIXING charge density mixing in g-space -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 150.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -30 29 Points: 60 PW_GRID| Bounds 2 -30 29 Points: 60 PW_GRID| Bounds 3 -30 29 Points: 60 PW_GRID| Volume element (a.u.^3) 0.5004E-02 Volume (a.u.^3) 1080.8451 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 50.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -18 17 Points: 36 PW_GRID| Bounds 2 -18 17 Points: 36 PW_GRID| Bounds 3 -18 17 Points: 36 PW_GRID| Volume element (a.u.^3) 0.2317E-01 Volume (a.u.^3) 1080.8451 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Cutoff [a.u.] 16.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -10 9 Points: 20 PW_GRID| Bounds 2 -10 9 Points: 20 PW_GRID| Bounds 3 -10 9 Points: 20 PW_GRID| Volume element (a.u.^3) 0.1351 Volume (a.u.^3) 1080.8451 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Cutoff [a.u.] 5.6 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -6 5 Points: 12 PW_GRID| Bounds 2 -6 5 Points: 12 PW_GRID| Bounds 3 -6 5 Points: 12 PW_GRID| Volume element (a.u.^3) 0.6255 Volume (a.u.^3) 1080.8451 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -30 29 Points: 60 RS_GRID| Bounds 2 -30 29 Points: 60 RS_GRID| Bounds 3 -30 29 Points: 60 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -18 17 Points: 36 RS_GRID| Bounds 2 -18 17 Points: 36 RS_GRID| Bounds 3 -18 17 Points: 36 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -10 9 Points: 20 RS_GRID| Bounds 2 -10 9 Points: 20 RS_GRID| Bounds 3 -10 9 Points: 20 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -6 5 Points: 12 RS_GRID| Bounds 2 -6 5 Points: 12 RS_GRID| Bounds 3 -6 5 Points: 12 DISTRIBUTION OF THE PARTICLES (ROWS) Process row Number of particles Number of matrix rows 0 8 -1 Sum 8 -1 DISTRIBUTION OF THE PARTICLES (COLUMNS) Process col Number of particles Number of matrix columns 0 8 -1 Sum 8 -1 DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 2952 Total number of matrix elements: 498888 Average number of particle pairs: 2952 Maximum number of particle pairs: 2952 Average number of matrix element: 498888 Maximum number of matrix elements: 498888 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 36 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 36 Maximum number of blocks per CPU: 36 Average number of matrix elements per CPU: 6094 Maximum number of matrix elements per CPU: 6094 Number of electrons: 32 Number of occupied orbitals: 16 Number of molecular orbitals: 16 Number of orbital functions: 104 Number of independent orbital functions: 104 Extrapolation method: initial_guess Atomic guess: The first density matrix is obtained in terms of atomic orbitals and electronic configurations assigned to each atomic kind Guess for atomic kind: Si Electronic structure Total number of core electrons 10.00 Total number of valence electrons 4.00 Total number of electrons 14.00 Multiplicity not specified S [ 2.00 2.00] 2.00 P [ 6.00] 2.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.191310 -3.618313869735 2 0.731569E-01 -3.691159009622 3 0.405574E-02 -3.699900512584 4 0.328704E-02 -3.699908407293 5 0.320845E-02 -3.699909118998 6 0.316809E-02 -3.699909477757 7 0.331859E-05 -3.699923449535 8 0.110258E-06 -3.699923449550 Energy components [Hartree] Total Energy :: -3.699923449550 Band Energy :: -1.012729790251 Kinetic Energy :: 1.397012768229 Potential Energy :: -5.096936217779 Virial (-V/T) :: 3.648453567279 Core Energy :: -5.703543362687 XC Energy :: -0.980691562795 Coulomb Energy :: 2.984311475932 Total Pseudopotential Energy :: -7.145739758818 Local Pseudopotential Energy :: -7.987908627736 Nonlocal Pseudopotential Energy :: 0.842168868918 Confinement :: 0.451836279031 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.378230 -10.292155 1 1 2.000 -0.128135 -3.486734 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 32 31.129 1.028 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999982 0.0000000018 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: -0.0000000043 Total charge density g-space grids: -0.0000000043 1 NoMix/Diag. 0.40E+00 0.4 0.75558724 -32.2320848878 -3.22E+01 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999956 0.0000000044 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: -0.0000000017 Total charge density g-space grids: -0.0000000017 2 Broy./Diag. 0.40E+00 1.2 0.05667976 -31.1418135481 1.09E+00 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999907 0.0000000093 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000033 Total charge density g-space grids: 0.0000000033 3 Broy./Diag. 0.40E+00 0.7 0.09691469 -31.1974003416 -5.56E-02 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999897 0.0000000103 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000042 Total charge density g-space grids: 0.0000000042 4 Broy./Diag. 0.40E+00 0.7 0.00245608 -31.3378474040 -1.40E-01 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999888 0.0000000112 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000051 Total charge density g-space grids: 0.0000000051 5 Broy./Diag. 0.40E+00 0.7 0.00235460 -31.3009654398 3.69E-02 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999888 0.0000000112 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000051 Total charge density g-space grids: 0.0000000051 6 Broy./Diag. 0.40E+00 0.7 0.00007565 -31.2972158934 3.75E-03 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999889 0.0000000111 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000050 Total charge density g-space grids: 0.0000000050 7 Broy./Diag. 0.40E+00 0.7 0.00009004 -31.2977293749 -5.13E-04 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999889 0.0000000111 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000051 Total charge density g-space grids: 0.0000000051 8 Broy./Diag. 0.40E+00 0.7 0.00000186 -31.2978454163 -1.16E-04 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999889 0.0000000111 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000051 Total charge density g-space grids: 0.0000000051 9 Broy./Diag. 0.40E+00 0.7 0.00000252 -31.2978835492 -3.81E-05 Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999889 0.0000000111 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000051 Total charge density g-space grids: 0.0000000051 10 Broy./Diag. 0.40E+00 0.7 5.6406E-09 -31.2978852054 -1.66E-06 *** SCF run converged in 10 steps *** Electronic density on regular grids: -31.9999999889 0.0000000111 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000051 Total charge density g-space grids: 0.0000000051 Overlap energy of the core charge distribution: 0.00000000005320 Self energy of the core charge distribution: -82.06393942512820 Core Hamiltonian energy: 18.06858429706012 Hartree energy: 42.41172824581673 Exchange-correlation energy: -9.71425832315954 Total energy: -31.29788520535770 The electron density is written in cube file format to the file: Si_bulk8-ELECTRON_DENSITY-1_0.cube !-----------------------------------------------------------------------------! Mulliken Population Analysis # Atom Element Kind Atomic population Net charge 1 Si 1 4.000000 -0.000000 2 Si 1 4.000000 0.000000 3 Si 1 4.000000 0.000000 4 Si 1 4.000000 0.000000 5 Si 1 4.000000 0.000000 6 Si 1 4.000000 -0.000000 7 Si 1 4.000000 0.000000 8 Si 1 4.000000 0.000000 # Total charge 32.000000 -0.000000 !-----------------------------------------------------------------------------! !-----------------------------------------------------------------------------! Hirshfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 Si 1 4.000 4.000 -0.000 2 Si 1 4.000 4.000 -0.000 3 Si 1 4.000 4.000 -0.000 4 Si 1 4.000 4.000 -0.000 5 Si 1 4.000 4.000 -0.000 6 Si 1 4.000 4.000 0.000 7 Si 1 4.000 4.000 -0.000 8 Si 1 4.000 4.000 -0.000 Total Charge -0.000 !-----------------------------------------------------------------------------! Trace(PS): 32.0000000000 Electronic density on regular grids: -31.9999999889 0.0000000111 Core density on regular grids: 31.9999999939 -0.0000000061 Total charge density on r-space grids: 0.0000000051 Total charge density g-space grids: 0.0000000051 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -31.297885372811074 ATOMIC FORCES in [a.u.] # Atom Kind Element X Y Z 1 1 Si 0.00000000 0.00000000 0.00000000 2 1 Si 0.00000000 0.00000001 0.00000001 3 1 Si 0.00000001 0.00000001 0.00000000 4 1 Si 0.00000001 0.00000000 0.00000001 5 1 Si -0.00000001 -0.00000001 -0.00000001 6 1 Si -0.00000001 -0.00000001 -0.00000001 7 1 Si -0.00000001 -0.00000001 -0.00000001 8 1 Si -0.00000001 -0.00000001 -0.00000001 SUM OF ATOMIC FORCES -0.00000000 -0.00000000 -0.00000000 0.00000000 ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER TOTAL BLAS SMM ACC flops 13 x 13 x 16 2141568 100.0% 0.0% 0.0% flops total 2141568 100.0% 0.0% 0.0% flops max/rank 2141568 100.0% 0.0% 0.0% matmuls inhomo. stacks 0 0.0% 0.0% 0.0% matmuls total 396 100.0% 0.0% 0.0% number of processed stacks 11 100.0% 0.0% 0.0% average stack size 36.0 0.0 0.0 marketing flops 3.807232E+06 ------------------------------------------------------------------------------- max memory usage/rank 179.412992E+06 # max total images/rank 1 # MPI messages exchanged 0 # MPI messages filtered 0 MPI messages size (elements): total size 0.000000E+00 min size 0.000000E+00 max size 0.000000E+00 average size 0.000000E+00 MPI breakdown and total messages size (bytes): size <= 128 0 0 128 < size <= 8192 0 0 8192 < size <= 32768 0 0 32768 < size <= 131072 0 0 131072 < size <= 4194304 0 0 4194304 < size <= 16777216 0 0 16777216 < size 0 0 ------------------------------------------------------------------------------- MEMORY| Estimated peak process memory [MiB] 182 ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 360 cutoff [a.u.] 150.00 count for grid 2: 4516 cutoff [a.u.] 50.00 count for grid 3: 7804 cutoff [a.u.] 16.67 count for grid 4: 3048 cutoff [a.u.] 5.56 total gridlevel count : 15728 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] MP_Group 5 0.000 MP_Bcast 12 0.000 5. 0.36 MP_Allreduce 186 0.000 40. 39.26 MP_Sync 404 0.000 MP_Alltoall 183 0.000 15743. 18081.18 MP_Wait 264 0.000 MP_ISend 88 0.000 6736. 2904.47 MP_IRecv 88 0.000 6736. 11172.92 MP_Memory 440 0.000 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 3.0, the CP2K developers group (2015). CP2K is freely available from https://www.cp2k.org/ . 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. http://dx.doi.org/10.1016/j.parco.2014.03.012 Hutter, J; Iannuzzi, M; Schiffmann, F; VandeVondele, J. WILEY INTERDISCIPLINARY REVIEWS-COMPUTATIONAL MOLECULAR SCIENCE, 4 (1), 15-25 (2014). CP2K: atomistic simulations of condensed matter systems. http://dx.doi.org/10.1002/wcms.1159 Krack, M. THEORETICAL CHEMISTRY ACCOUNTS, 114 (1-3), 145-152 (2005). Pseudopotentials for H to Kr optimized for gradient-corrected exchange-correlation functionals. http://dx.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. http://dx.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. http://dx.doi.org/10.1109/JPROC.2004.840301 Hartwigsen, C; Goedecker, S; Hutter, J. PHYSICAL REVIEW B, 58 (7), 3641-3662 (1998). Relativistic separable dual-space Gaussian pseudopotentials from H to Rn. http://dx.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. http://dx.doi.org/10.1080/002689797170220 Goedecker, S; Teter, M; Hutter, J. PHYSICAL REVIEW B, 54 (3), 1703-1710 (1996). Separable dual-space Gaussian pseudopotentials. http://dx.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 0.028 0.028 10.210 10.210 qs_forces 1 2.0 0.000 0.000 10.088 10.088 qs_energies 1 3.0 0.000 0.000 8.801 8.801 scf_env_do_scf 1 4.0 0.000 0.000 7.657 7.657 scf_env_do_scf_inner_loop 10 5.0 0.001 0.001 7.657 7.657 qs_rho_update_rho 11 6.0 0.000 0.000 4.670 4.670 calculate_rho_elec 11 7.0 4.505 4.505 4.670 4.670 rebuild_ks_matrix 11 6.7 0.000 0.000 4.376 4.376 qs_ks_build_kohn_sham_matrix 11 7.7 0.001 0.001 4.375 4.375 sum_up_and_integrate 11 8.7 0.003 0.003 4.132 4.132 integrate_v_rspace 11 9.7 4.050 4.050 4.129 4.129 qs_ks_update_qs_env 10 6.0 0.000 0.000 3.599 3.599 init_scf_run 1 4.0 0.000 0.000 0.877 0.877 scf_env_initial_rho_setup 1 5.0 0.000 0.000 0.877 0.877 qs_ks_update_qs_env_forces 1 3.0 0.000 0.000 0.777 0.777 build_core_hamiltonian_matrix_ 1 3.0 0.000 0.000 0.510 0.510 pw_transfer 142 9.8 0.004 0.004 0.357 0.357 fft_wrap_pw1pw2 120 10.8 0.001 0.001 0.339 0.339 fft_wrap_pw1pw2_150 54 11.1 0.022 0.022 0.307 0.307 build_core_ppnl_forces 1 4.0 0.273 0.273 0.273 0.273 qs_energies_init_hamiltonians 1 4.0 0.000 0.000 0.238 0.238 fft3d_s 121 12.7 0.221 0.221 0.229 0.229 ------------------------------------------------------------------------------- The number of warnings for this run is : 0 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2018-04-18 09:46:31.969 ***** ** *** *** ** PROGRAM RAN ON lenovo700 ** **** ****** PROGRAM RAN BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 6054 **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/WP1/nom ad-lab-base/parsers/cp2k/regtests/cp2 k_2.6.2/cube/single_point_default_nam e