DBCSR| Multiplication driver SMM DBCSR| Multrec recursion limit 512 DBCSR| Multiplication stack size 1000 DBCSR| Multiplication size stacks 3 DBCSR| Use subcommunicators T DBCSR| Use MPI combined types F DBCSR| Use MPI memory allocation T DBCSR| Use Communication thread T DBCSR| Communication thread load 87 **** **** ****** ** PROGRAM STARTED AT 2016-06-08 14:33:04.743 ***** ** *** *** ** PROGRAM STARTED ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM STARTED BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 13923 **** ** ******* ** PROGRAM STARTED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/md/nvt CP2K| version string: CP2K version 2.6.2 CP2K| source code revision number: svn:15893 CP2K| is freely available from http://www.cp2k.org/ CP2K| Program compiled at ke 4.11.2015 08.48.42 +0200 CP2K| Program compiled on lauri-Lenovo-Z50-70 CP2K| Program compiled for Linux-x86-64-gfortran_basic CP2K| Input file name H2O-md.inp GLOBAL| Force Environment number 1 GLOBAL| Basis set file name ../../BASIS_SET GLOBAL| Geminal file name BASIS_GEMINAL GLOBAL| Potential file name ../../GTH_POTENTIALS GLOBAL| MM Potential file name MM_POTENTIAL GLOBAL| Coordinate file name __STD_INPUT__ GLOBAL| Method name CP2K GLOBAL| Project name H2O-md GLOBAL| Preferred FFT library FFTW3 GLOBAL| Preferred diagonalization lib. SL GLOBAL| Run type MD 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 MEMORY| system memory details [Kb] MEMORY| rank 0 min max average MEMORY| MemTotal 8070360 8070360 8070360 8070360 MEMORY| MemFree 1934236 1934236 1934236 1934236 MEMORY| Buffers 922488 922488 922488 922488 MEMORY| Cached 2544728 2544728 2544728 2544728 MEMORY| Slab 538104 538104 538104 538104 MEMORY| SReclaimable 499032 499032 499032 499032 MEMORY| MemLikelyFree 5900484 5900484 5900484 5900484 *** 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]: 216.000 CELL_TOP| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000 CELL_TOP| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000 CELL_TOP| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000 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]: 216.000 CELL| Vector a [angstrom]: 6.000 0.000 0.000 |a| = 6.000 CELL| Vector b [angstrom]: 0.000 6.000 0.000 |b| = 6.000 CELL| Vector c [angstrom]: 0.000 0.000 6.000 |c| = 6.000 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]: 216.000 CELL_REF| Vector a [angstrom 6.000 0.000 0.000 |a| = 6.000 CELL_REF| Vector b [angstrom 0.000 6.000 0.000 |b| = 6.000 CELL_REF| Vector c [angstrom 0.000 0.000 6.000 |c| = 6.000 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 - 2014) ** ** ** ******************************************************************************* 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.]: 100.0 QS| Multi grid cutoff [a.u.]: 1) grid level 100.0 QS| 2) grid level 33.3 QS| 3) grid level 11.1 QS| 4) grid level 3.7 QS| Grid level progression factor: 3.0 QS| Relative density cutoff [a.u.]: 10.0 QS| Consistent realspace mapping and integration QS| Interaction thresholds: eps_pgf_orb: 1.0E-06 QS| eps_filter_matrix: 0.0E+00 QS| eps_core_charge: 1.0E-14 QS| eps_rho_gspace: 1.0E-12 QS| eps_rho_rspace: 1.0E-12 QS| eps_gvg_rspace: 1.0E-06 QS| eps_ppl: 1.0E-02 QS| eps_ppnl: 1.0E-08 ATOMIC KIND INFORMATION 1. Atomic kind: O Number of atoms: 2 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 2s 8.304404 0.526521 2.457945 -0.055011 0.759736 -0.404341 0.213639 -0.086026 1 2 3s 8.304404 0.000000 2.457945 0.000000 0.759736 0.000000 0.213639 0.223960 1 3 3px 8.304404 -2.000758 2.457945 -1.321077 0.759736 -0.480331 0.213639 -0.078647 1 3 3py 8.304404 -2.000758 2.457945 -1.321077 0.759736 -0.480331 0.213639 -0.078647 1 3 3pz 8.304404 -2.000758 2.457945 -1.321077 0.759736 -0.480331 0.213639 -0.078647 1 4 4px 8.304404 0.000000 2.457945 0.000000 0.759736 0.000000 0.213639 0.207033 1 4 4py 8.304404 0.000000 2.457945 0.000000 0.759736 0.000000 0.213639 0.207033 1 4 4pz 8.304404 0.000000 2.457945 0.000000 0.759736 0.000000 0.213639 0.207033 2 1 3dx2 0.800000 1.113825 2 1 3dxy 0.800000 1.929201 2 1 3dxz 0.800000 1.929201 2 1 3dy2 0.800000 1.113825 2 1 3dyz 0.800000 1.929201 2 1 3dz2 0.800000 1.113825 Potential information for GTH-PADE-q6 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: 8.154466 Electronic configuration (s p d ...): 2 4 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.247621 -16.580318 2.395701 Parameters of the non-local part of the GTH pseudopotential: l r(l) h(i,j,l) 0 0.221786 18.266917 1 0.256829 2. Atomic kind: H Number of atoms: 4 Orbital Basis Set DZVP-GTH-PADE Number of orbital shell sets: 2 Number of orbital shells: 3 Number of primitive Cartesian functions: 5 Number of Cartesian basis functions: 5 Number of spherical basis functions: 5 Norm type: 2 Normalised Cartesian orbitals: Set Shell Orbital Exponent Coefficient 1 1 1s 8.374435 -0.083834 1.805868 -0.155208 0.485253 -0.104875 0.165824 -0.128813 1 2 2s 8.374435 0.000000 1.805868 0.000000 0.485253 0.000000 0.165824 0.185202 2 1 2px 0.700000 0.912668 2 1 2py 0.700000 0.912668 2 1 2pz 0.700000 0.912668 Potential information for GTH-PADE-q1 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: 12.500000 Electronic configuration (s p d ...): 1 Parameters of the local part of the GTH pseudopotential: rloc C1 C2 C3 C4 0.200000 -4.180237 0.725075 MOLECULE KIND INFORMATION All atoms are their own molecule, skipping detailed information TOTAL NUMBERS AND MAXIMUM NUMBERS Total number of - Atomic kinds: 2 - Atoms: 6 - Shell sets: 12 - Shells: 22 - Primitive Cartesian functions: 30 - Cartesian basis functions: 48 - Spherical basis functions: 46 Maximum angular momentum of- Orbital basis functions: 2 - Local part of the GTH pseudopotential: 2 - Non-local part of the GTH pseudopotential: 0 MODULE QUICKSTEP: ATOMIC COORDINATES IN angstrom Atom Kind Element X Y Z Z(eff) Mass 1 1 O 8 -4.583298 5.333952 1.560053 6.00 15.9994 2 1 O 8 -4.583298 8.333952 1.560053 6.00 15.9994 3 2 H 1 -3.777666 5.331556 0.943199 1.00 1.0079 4 2 H 1 -5.081560 4.589890 1.176941 1.00 1.0079 5 2 H 1 -3.777666 8.331556 0.943199 1.00 1.0079 6 2 H 1 -5.081560 7.589890 1.176941 1.00 1.0079 SCF PARAMETERS Density guess: ATOMIC -------------------------------------------------------- max_scf: 150 max_scf_history: 0 max_diis: 4 -------------------------------------------------------- eps_scf: 1.00E-06 eps_scf_history: 0.00E+00 eps_diis: 1.00E-01 eps_eigval: 1.00E-05 -------------------------------------------------------- level_shift [a.u.]: 0.00 -------------------------------------------------------- Mixing method: DIRECT_P_MIXING -------------------------------------------------------- No outer SCF PW_GRID| Information for grid number 1 PW_GRID| Cutoff [a.u.] 100.0 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -27 26 Points: 54 PW_GRID| Bounds 2 -27 26 Points: 54 PW_GRID| Bounds 3 -27 26 Points: 54 PW_GRID| Volume element (a.u.^3) 0.9257E-02 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 2 PW_GRID| Cutoff [a.u.] 33.3 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -15 14 Points: 30 PW_GRID| Bounds 2 -15 14 Points: 30 PW_GRID| Bounds 3 -15 14 Points: 30 PW_GRID| Volume element (a.u.^3) 0.5399E-01 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 3 PW_GRID| Cutoff [a.u.] 11.1 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -9 8 Points: 18 PW_GRID| Bounds 2 -9 8 Points: 18 PW_GRID| Bounds 3 -9 8 Points: 18 PW_GRID| Volume element (a.u.^3) 0.2499 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE PW_GRID| Information for grid number 4 PW_GRID| Cutoff [a.u.] 3.7 PW_GRID| spherical cutoff: NO PW_GRID| Bounds 1 -4 4 Points: 9 PW_GRID| Bounds 2 -4 4 Points: 9 PW_GRID| Bounds 3 -4 4 Points: 9 PW_GRID| Volume element (a.u.^3) 2.000 Volume (a.u.^3) 1457.6403 PW_GRID| Grid span FULLSPACE POISSON| Solver PERIODIC POISSON| Periodicity XYZ RS_GRID| Information for grid number 1 RS_GRID| Bounds 1 -27 26 Points: 54 RS_GRID| Bounds 2 -27 26 Points: 54 RS_GRID| Bounds 3 -27 26 Points: 54 RS_GRID| Information for grid number 2 RS_GRID| Bounds 1 -15 14 Points: 30 RS_GRID| Bounds 2 -15 14 Points: 30 RS_GRID| Bounds 3 -15 14 Points: 30 RS_GRID| Information for grid number 3 RS_GRID| Bounds 1 -9 8 Points: 18 RS_GRID| Bounds 2 -9 8 Points: 18 RS_GRID| Bounds 3 -9 8 Points: 18 RS_GRID| Information for grid number 4 RS_GRID| Bounds 1 -4 4 Points: 9 RS_GRID| Bounds 2 -4 4 Points: 9 RS_GRID| Bounds 3 -4 4 Points: 9 DISTRIBUTION OF THE PARTICLES (ROWS) Process row Number of particles Number of matrix rows 0 6 -1 Sum 6 -1 DISTRIBUTION OF THE PARTICLES (COLUMNS) Process col Number of particles Number of matrix columns 0 6 -1 Sum 6 -1 MD| Molecular Dynamics Protocol MD| Ensemble Type NVT MD| Number of Time Steps 10 MD| Time Step [fs] 0.50 MD| Temperature [K] 300.00 MD| Temperature tolerance [K] 0.00 MD| Print MD information every 1 step(s) MD| File type Print frequency[steps] File names MD| Coordinates 1 H2O-md-pos-1.xyz MD| Velocities 1 H2O-md-vel-1.xyz MD| Energies 1 H2O-md-1.ener MD| Dump 20 H2O-md-1.restart ROT| Rotational Analysis Info ROT| Principal axes and moments of inertia in atomic units: ROT| 1 2 3 ROT| EIGENVALUES 0.178238977E+05 0.538859080E+06 0.548270055E+06 ROT| X 0.009532701 -0.889798615 0.456253824 ROT| Y 0.999936505 0.005740357 -0.009697089 ROT| Z 0.006009396 0.456317294 0.889796839 ROT| Numer of Rotovibrational vectors: 6 Calculation of degrees of freedom Number of atoms: 6 Number of Intramolecular constraints: 0 Number of Intermolecular constraints: 0 Invariants(translation + rotations): 3 Degrees of freedom: 15 Restraints Information Number of Intramolecular restraints: 0 Number of Intermolecular restraints: 0 THERMOSTAT| Thermostat Info for PARTICLES THERMOSTAT| Type of thermostat Nose-Hoover-Chains THERMOSTAT| Nose-Hoover-Chain length 3 THERMOSTAT| Nose-Hoover-Chain time constant [ fs] 1000.00 THERMOSTAT| Order of Yoshida integrator 3 THERMOSTAT| Number of multiple time steps 2 THERMOSTAT| Initial Potential Energy 0.000000 THERMOSTAT| Initial Kinetic Energy 0.000475 THERMOSTAT| End of Thermostat Info for PARTICLES ************************** Velocities initialization ************************** Initial Temperature 300.00 K COM velocity: 0.000000000000 0.000000000000 0.000000000000 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 336 Total number of matrix elements: 19792 Average number of particle pairs: 336 Maximum number of particle pairs: 336 Average number of matrix element: 19792 Maximum number of matrix elements: 19792 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 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: O Electronic structure Total number of core electrons 2.00 Total number of valence electrons 6.00 Total number of electrons 8.00 Multiplicity not specified S [ 2.00] 2.00 P 4.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 1.68085 -14.857481728656 2 2.15642 -14.936142370053 3 0.890654E-01 -15.701381433081 4 0.300038E-02 -15.702655347039 5 0.124050E-02 -15.702656532555 6 0.771851E-03 -15.702656682204 7 0.254544E-04 -15.702656776553 8 0.154783E-06 -15.702656776662 Energy components [Hartree] Total Energy :: -15.702656776662 Band Energy :: -2.982159100248 Kinetic Energy :: 11.942300538966 Potential Energy :: -27.644957315628 Virial (-V/T) :: 2.314877039430 Core Energy :: -26.240316547129 XC Energy :: -3.168822356033 Coulomb Energy :: 13.706482126500 Total Pseudopotential Energy :: -38.217120617695 Local Pseudopotential Energy :: -39.522374145046 Nonlocal Pseudopotential Energy :: 1.305253527351 Confinement :: 0.345035316001 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 2.000 -0.854038 -23.239548 1 1 4.000 -0.318521 -8.667395 Guess for atomic kind: H Electronic structure Total number of core electrons 0.00 Total number of valence electrons 1.00 Total number of electrons 1.00 Multiplicity not specified S 1.00 ******************************************************************************* Iteration Convergence Energy [au] ******************************************************************************* 1 0.316011E-02 -0.422390558413 2 0.333152E-03 -0.422399635530 3 0.114302E-06 -0.422399737491 Energy components [Hartree] Total Energy :: -0.422399737491 Band Energy :: -0.193019372217 Kinetic Energy :: 0.475009752129 Potential Energy :: -0.897409489620 Virial (-V/T) :: 1.889244348347 Core Energy :: -0.478923189740 XC Energy :: -0.248206713182 Coulomb Energy :: 0.304730165431 Total Pseudopotential Energy :: -0.971460622099 Local Pseudopotential Energy :: -0.971460622099 Nonlocal Pseudopotential Energy :: 0.000000000000 Confinement :: 0.175276802303 Orbital energies State L Occupation Energy[a.u.] Energy[eV] 1 0 1.000 -0.193019 -5.252324 Re-scaling the density matrix to get the right number of electrons # Electrons Trace(P) Scaling factor 16 16.000 1.000 SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969259 0.0000030741 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000030541 Total charge density g-space grids: 0.0000030541 1 P_Mix/Diag. 0.40E+00 0.1 0.95707449 -34.0259068763 -3.40E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999965263 0.0000034737 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000034537 Total charge density g-space grids: 0.0000034537 2 P_Mix/Diag. 0.40E+00 0.1 0.57869046 -34.1511917706 -1.25E-01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966105 0.0000033895 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033695 Total charge density g-space grids: 0.0000033695 3 P_Mix/Diag. 0.40E+00 0.1 0.34970674 -34.2267614186 -7.56E-02 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966223 0.0000033777 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033577 Total charge density g-space grids: 0.0000033577 4 P_Mix/Diag. 0.40E+00 0.1 0.20884438 -34.2711087143 -4.43E-02 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966330 0.0000033670 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033470 Total charge density g-space grids: 0.0000033470 5 P_Mix/Diag. 0.40E+00 0.1 0.12476299 -34.2973842627 -2.63E-02 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966378 0.0000033622 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033422 Total charge density g-space grids: 0.0000033422 6 P_Mix/Diag. 0.40E+00 0.1 0.07444600 -34.3130431388 -1.57E-02 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966404 0.0000033596 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033396 Total charge density g-space grids: 0.0000033396 7 DIIS/Diag. 0.51E-03 0.1 0.04403247 -34.3224040715 -9.36E-03 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966429 0.0000033571 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033371 Total charge density g-space grids: 0.0000033371 8 DIIS/Diag. 0.34E-04 0.1 0.00010921 -34.3364035284 -1.40E-02 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966429 0.0000033571 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033371 Total charge density g-space grids: 0.0000033371 9 DIIS/Diag. 0.13E-04 0.1 0.00001091 -34.3364035303 -1.91E-09 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966429 0.0000033571 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033371 Total charge density g-space grids: 0.0000033371 10 DIIS/Diag. 0.48E-05 0.1 0.00001522 -34.3364035304 -9.96E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966429 0.0000033571 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033371 Total charge density g-space grids: 0.0000033371 11 DIIS/Diag. 0.22E-05 0.1 0.00000382 -34.3364035304 -2.55E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966429 0.0000033571 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033371 Total charge density g-space grids: 0.0000033371 12 DIIS/Diag. 0.38E-06 0.1 0.00000054 -34.3364035304 -5.27E-12 *** SCF run converged in 12 steps *** Electronic density on regular grids: -15.9999966429 0.0000033571 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033371 Total charge density g-space grids: 0.0000033371 Overlap energy of the core charge distribution: 0.00000005862748 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.56682954769512 Hartree energy: 35.99884009118039 Exchange-correlation energy: -8.23629213607865 Total energy: -34.33640353040533 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.620722 -0.620722 2 O 1 6.621838 -0.621838 3 H 2 0.700073 0.299927 4 H 2 0.679117 0.320883 5 H 2 0.698066 0.301934 6 H 2 0.680183 0.319817 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.543 -0.543 2 O 1 6.000 6.543 -0.543 3 H 2 1.000 0.723 0.277 4 H 2 1.000 0.734 0.266 5 H 2 1.000 0.723 0.277 6 H 2 1.000 0.734 0.266 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966429 0.0000033571 Core density on regular grids: 15.9999999800 -0.0000000200 Total charge density on r-space grids: 0.0000033371 Total charge density g-space grids: 0.0000033371 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336403530405384 MD_ENERGIES| Initialization proceeding ******************************** GO CP2K GO! ********************************** INITIAL POTENTIAL ENERGY[hartree] = -0.343364035304E+02 INITIAL KINETIC ENERGY[hartree] = 0.712533452240E-02 INITIAL TEMPERATURE[K] = 300.000 INITIAL VOLUME[bohr^3] = 0.145764026995E+04 INITIAL CELL LNTHS[bohr] = 0.1133836E+02 0.1133836E+02 0.1133836E+02 INITIAL CELL ANGLS[deg] = 0.9000000E+02 0.9000000E+02 0.9000000E+02 ******************************** GO CP2K GO! ********************************** DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 336 Total number of matrix elements: 19792 Average number of particle pairs: 336 Maximum number of particle pairs: 336 Average number of matrix element: 19792 Maximum number of matrix elements: 19792 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966846 0.0000033154 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000032981 Total charge density g-space grids: 0.0000032981 1 P_Mix/Diag. 0.40E+00 0.1 0.02054889 -34.3365660707 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966829 0.0000033171 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000032997 Total charge density g-space grids: 0.0000032997 2 P_Mix/Diag. 0.40E+00 0.1 0.01193682 -34.3366088148 -4.27E-05 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966828 0.0000033172 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000032998 Total charge density g-space grids: 0.0000032998 3 DIIS/Diag. 0.24E-03 0.1 0.00703418 -34.3366342295 -2.54E-05 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033003 Total charge density g-space grids: 0.0000033003 4 DIIS/Diag. 0.20E-03 0.1 0.00010596 -34.3366719749 -3.77E-05 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033003 Total charge density g-space grids: 0.0000033003 5 DIIS/Diag. 0.11E-03 0.1 0.00009071 -34.3366720084 -3.35E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033002 Total charge density g-space grids: 0.0000033002 6 DIIS/Diag. 0.18E-03 0.1 0.00013897 -34.3366719922 1.62E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033003 Total charge density g-space grids: 0.0000033003 7 DIIS/Diag. 0.25E-04 0.1 0.00002042 -34.3366720166 -2.45E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033002 Total charge density g-space grids: 0.0000033002 8 DIIS/Diag. 0.16E-05 0.1 0.00000303 -34.3366720170 -3.67E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033003 Total charge density g-space grids: 0.0000033003 9 DIIS/Diag. 0.23E-05 0.1 0.00000205 -34.3366720170 7.17E-12 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033003 Total charge density g-space grids: 0.0000033003 10 DIIS/Diag. 0.67E-06 0.1 0.00000056 -34.3366720170 -6.28E-12 *** SCF run converged in 10 steps *** Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033003 Total charge density g-space grids: 0.0000033003 Overlap energy of the core charge distribution: 0.00000006325272 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.57479097969549 Hartree energy: 35.99287127470120 Exchange-correlation energy: -8.23855324282963 Total energy: -34.33667201700988 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.621217 -0.621217 2 O 1 6.624295 -0.624295 3 H 2 0.700487 0.299513 4 H 2 0.678573 0.321427 5 H 2 0.696843 0.303157 6 H 2 0.678585 0.321415 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.543 -0.543 2 O 1 6.000 6.544 -0.544 3 H 2 1.000 0.722 0.278 4 H 2 1.000 0.735 0.265 5 H 2 1.000 0.723 0.277 6 H 2 1.000 0.733 0.267 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999966824 0.0000033176 Core density on regular grids: 15.9999999826 -0.0000000174 Total charge density on r-space grids: 0.0000033003 Total charge density g-space grids: 0.0000033003 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.336672017009363 Centre of mass motion (COM): x = 0.0000064181 y = -0.0000053533 z = -0.0000080336 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 1 TIME [fs] = 0.500000 CONSERVED QUANTITY [hartree] = -0.343288026347E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 2.15 2.15 ENERGY DRIFT PER ATOM [K] = 0.283585368305E-01 0.000000000000E+00 POTENTIAL ENERGY[hartree] = -0.343366720170E+02 -0.343366720170E+02 KINETIC ENERGY [hartree] = 0.739250775235E-02 0.739250775235E-02 TEMPERATURE [K] = 311.249 311.249 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 336 Total number of matrix elements: 19792 Average number of particle pairs: 336 Maximum number of particle pairs: 336 Average number of matrix element: 19792 Maximum number of matrix elements: 19792 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967057 0.0000032943 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033196 Total charge density g-space grids: 0.0000033196 1 P_Mix/Diag. 0.40E+00 0.1 0.00608730 -34.3373463690 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967039 0.0000032961 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033214 Total charge density g-space grids: 0.0000033214 2 P_Mix/Diag. 0.40E+00 0.1 0.00401423 -34.3373498773 -3.51E-06 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967039 0.0000032961 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033214 Total charge density g-space grids: 0.0000033214 3 DIIS/Diag. 0.89E-04 0.1 0.00215260 -34.3373519691 -2.09E-06 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967036 0.0000032964 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033217 Total charge density g-space grids: 0.0000033217 4 DIIS/Diag. 0.10E-03 0.1 0.00013885 -34.3373550360 -3.07E-06 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967035 0.0000032965 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033218 Total charge density g-space grids: 0.0000033218 5 DIIS/Diag. 0.27E-03 0.1 0.00013888 -34.3373549949 4.11E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967036 0.0000032964 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033217 Total charge density g-space grids: 0.0000033217 6 DIIS/Diag. 0.98E-04 0.1 0.00008697 -34.3373550359 -4.10E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967036 0.0000032964 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033217 Total charge density g-space grids: 0.0000033217 7 DIIS/Diag. 0.44E-05 0.1 0.00000333 -34.3373550429 -6.95E-09 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967036 0.0000032964 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033217 Total charge density g-space grids: 0.0000033217 8 DIIS/Diag. 0.52E-06 0.1 0.00000131 -34.3373550429 -1.79E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967036 0.0000032964 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033217 Total charge density g-space grids: 0.0000033217 9 DIIS/Diag. 0.91E-07 0.1 0.00000024 -34.3373550429 -5.97E-13 *** SCF run converged in 9 steps *** Electronic density on regular grids: -15.9999967036 0.0000032964 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033217 Total charge density g-space grids: 0.0000033217 Overlap energy of the core charge distribution: 0.00000006793888 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.59020848078210 Hartree energy: 35.98126196958270 Exchange-correlation energy: -8.24304446935849 Total energy: -34.33735504288448 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.622123 -0.622123 2 O 1 6.627019 -0.627019 3 H 2 0.700444 0.299556 4 H 2 0.678104 0.321896 5 H 2 0.695292 0.304708 6 H 2 0.677018 0.322982 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.543 -0.543 2 O 1 6.000 6.544 -0.544 3 H 2 1.000 0.722 0.278 4 H 2 1.000 0.736 0.264 5 H 2 1.000 0.724 0.276 6 H 2 1.000 0.732 0.268 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967036 0.0000032964 Core density on regular grids: 16.0000000253 0.0000000253 Total charge density on r-space grids: 0.0000033217 Total charge density g-space grids: 0.0000033217 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.337355042884553 Centre of mass motion (COM): x = 0.0000127461 y = -0.0000109328 z = -0.0000164221 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 2 TIME [fs] = 1.000000 CONSERVED QUANTITY [hartree] = -0.343288088858E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.86 1.51 ENERGY DRIFT PER ATOM [K] = -0.300630964300E+00 -0.150315482150E+00 POTENTIAL ENERGY[hartree] = -0.343373550429E+02 -0.343370135299E+02 KINETIC ENERGY [hartree] = 0.806730981648E-02 0.772990878442E-02 TEMPERATURE [K] = 339.660 325.455 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 337 Total number of matrix elements: 19857 Average number of particle pairs: 337 Maximum number of particle pairs: 337 Average number of matrix element: 19857 Maximum number of matrix elements: 19857 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967148 0.0000032852 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033896 Total charge density g-space grids: 0.0000033896 1 P_Mix/Diag. 0.40E+00 0.1 0.00130523 -34.3383498874 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967151 0.0000032849 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033893 Total charge density g-space grids: 0.0000033893 2 P_Mix/Diag. 0.40E+00 0.1 0.00079860 -34.3383499912 -1.04E-07 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967151 0.0000032849 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033893 Total charge density g-space grids: 0.0000033893 3 DIIS/Diag. 0.21E-04 0.1 0.00042867 -34.3383500514 -6.02E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967152 0.0000032848 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033893 Total charge density g-space grids: 0.0000033893 4 DIIS/Diag. 0.24E-04 0.1 0.00006859 -34.3383501395 -8.81E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967151 0.0000032849 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033893 Total charge density g-space grids: 0.0000033893 5 DIIS/Diag. 0.36E-04 0.1 0.00007159 -34.3383501390 4.92E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967152 0.0000032848 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033893 Total charge density g-space grids: 0.0000033893 6 DIIS/Diag. 0.25E-04 0.1 0.00003010 -34.3383501394 -4.16E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967152 0.0000032848 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033893 Total charge density g-space grids: 0.0000033893 7 DIIS/Diag. 0.84E-06 0.1 0.00000067 -34.3383501397 -3.17E-10 *** SCF run converged in 7 steps *** Electronic density on regular grids: -15.9999967152 0.0000032848 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033893 Total charge density g-space grids: 0.0000033893 Overlap energy of the core charge distribution: 0.00000007261125 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.61146968168536 Hartree energy: 35.96524322863543 Exchange-correlation energy: -8.24928203084717 Total energy: -34.33835013974480 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.623512 -0.623512 2 O 1 6.629905 -0.629905 3 H 2 0.699914 0.300086 4 H 2 0.677684 0.322316 5 H 2 0.693551 0.306449 6 H 2 0.675434 0.324566 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.543 -0.543 2 O 1 6.000 6.543 -0.543 3 H 2 1.000 0.722 0.278 4 H 2 1.000 0.736 0.264 5 H 2 1.000 0.725 0.275 6 H 2 1.000 0.731 0.269 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967152 0.0000032848 Core density on regular grids: 16.0000001044 0.0000001044 Total charge density on r-space grids: 0.0000033893 Total charge density g-space grids: 0.0000033893 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.338350139745401 Centre of mass motion (COM): x = 0.0000188502 y = -0.0000167316 z = -0.0000248908 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 3 TIME [fs] = 1.500000 CONSERVED QUANTITY [hartree] = -0.343288194695E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.72 1.25 ENERGY DRIFT PER ATOM [K] = -0.857640911610E+00 -0.386090625303E+00 POTENTIAL ENERGY[hartree] = -0.343383501397E+02 -0.343374590665E+02 KINETIC ENERGY [hartree] = 0.904963805750E-02 0.816981854211E-02 TEMPERATURE [K] = 381.020 343.976 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 338 Total number of matrix elements: 19922 Average number of particle pairs: 338 Maximum number of particle pairs: 338 Average number of matrix element: 19922 Maximum number of matrix elements: 19922 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 1 P_Mix/Diag. 0.40E+00 0.1 0.00055624 -34.3394754905 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 2 P_Mix/Diag. 0.40E+00 0.1 0.00032272 -34.3394755217 -3.12E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 3 DIIS/Diag. 0.95E-05 0.1 0.00017152 -34.3394755398 -1.82E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 4 DIIS/Diag. 0.91E-05 0.1 0.00001103 -34.3394755664 -2.65E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 5 DIIS/Diag. 0.39E-05 0.1 0.00001251 -34.3394755665 -7.24E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 6 DIIS/Diag. 0.11E-04 0.1 0.00001046 -34.3394755664 7.84E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 7 DIIS/Diag. 0.44E-06 0.1 0.00000034 -34.3394755665 -8.37E-11 *** SCF run converged in 7 steps *** Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 Overlap energy of the core charge distribution: 0.00000007873613 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.63687000208505 Hartree energy: 35.94615439541956 Exchange-correlation energy: -8.25671895086705 Total energy: -34.33947556645597 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.625400 -0.625400 2 O 1 6.632854 -0.632854 3 H 2 0.698932 0.301068 4 H 2 0.677274 0.322726 5 H 2 0.691768 0.308232 6 H 2 0.673772 0.326228 # Total charge 16.000000 0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.543 -0.543 2 O 1 6.000 6.543 -0.543 3 H 2 1.000 0.723 0.277 4 H 2 1.000 0.736 0.264 5 H 2 1.000 0.726 0.274 6 H 2 1.000 0.729 0.271 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967244 0.0000032756 Core density on regular grids: 16.0000001663 0.0000001663 Total charge density on r-space grids: 0.0000034419 Total charge density g-space grids: 0.0000034419 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.339475566455022 Centre of mass motion (COM): x = 0.0000247259 y = -0.0000227721 z = -0.0000330044 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 4 TIME [fs] = 2.000000 CONSERVED QUANTITY [hartree] = -0.343288329552E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.70 1.11 ENERGY DRIFT PER ATOM [K] = -0.156738180314E+01 -0.681413419764E+00 POTENTIAL ENERGY[hartree] = -0.343394755665E+02 -0.343379631915E+02 KINETIC ENERGY [hartree] = 0.101591256077E-01 0.866714530851E-02 TEMPERATURE [K] = 427.733 364.915 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 336 Total number of matrix elements: 19872 Average number of particle pairs: 336 Maximum number of particle pairs: 336 Average number of matrix element: 19872 Maximum number of matrix elements: 19872 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967399 0.0000032601 Core density on regular grids: 16.0000001574 0.0000001574 Total charge density on r-space grids: 0.0000034175 Total charge density g-space grids: 0.0000034175 1 P_Mix/Diag. 0.40E+00 0.1 0.00055790 -34.3405096706 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967399 0.0000032601 Core density on regular grids: 16.0000001574 0.0000001574 Total charge density on r-space grids: 0.0000034175 Total charge density g-space grids: 0.0000034175 2 P_Mix/Diag. 0.40E+00 0.1 0.00032329 -34.3405097034 -3.28E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967399 0.0000032601 Core density on regular grids: 16.0000001574 0.0000001574 Total charge density on r-space grids: 0.0000034175 Total charge density g-space grids: 0.0000034175 3 DIIS/Diag. 0.10E-04 0.1 0.00017203 -34.3405097227 -1.93E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967399 0.0000032601 Core density on regular grids: 16.0000001574 0.0000001574 Total charge density on r-space grids: 0.0000034175 Total charge density g-space grids: 0.0000034175 4 DIIS/Diag. 0.91E-05 0.1 0.00000016 -34.3405097510 -2.83E-08 *** SCF run converged in 4 steps *** Electronic density on regular grids: -15.9999967399 0.0000032601 Core density on regular grids: 16.0000001574 0.0000001574 Total charge density on r-space grids: 0.0000034175 Total charge density g-space grids: 0.0000034175 Overlap energy of the core charge distribution: 0.00000008894426 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.66444410105374 Hartree energy: 35.92554997965635 Exchange-correlation energy: -8.26472282881770 Total energy: -34.34050975099303 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.627750 -0.627750 2 O 1 6.635806 -0.635806 3 H 2 0.697594 0.302406 4 H 2 0.676821 0.323179 5 H 2 0.690067 0.309933 6 H 2 0.671962 0.328038 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.543 -0.543 2 O 1 6.000 6.543 -0.543 3 H 2 1.000 0.724 0.276 4 H 2 1.000 0.735 0.265 5 H 2 1.000 0.728 0.272 6 H 2 1.000 0.728 0.272 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967399 0.0000032601 Core density on regular grids: 16.0000001574 0.0000001574 Total charge density on r-space grids: 0.0000034175 Total charge density g-space grids: 0.0000034175 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.340509750990464 Centre of mass motion (COM): x = 0.0000304483 y = -0.0000290938 z = -0.0000404710 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 5 TIME [fs] = 2.500000 CONSERVED QUANTITY [hartree] = -0.343288465561E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.46 0.98 ENERGY DRIFT PER ATOM [K] = -0.228318500188E+01 -0.100176773619E+01 POTENTIAL ENERGY[hartree] = -0.343405097510E+02 -0.343384725034E+02 KINETIC ENERGY [hartree] = 0.111769816103E-01 0.916911256887E-02 TEMPERATURE [K] = 470.588 386.050 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 338 Total number of matrix elements: 20002 Average number of particle pairs: 338 Maximum number of particle pairs: 338 Average number of matrix element: 20002 Maximum number of matrix elements: 20002 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967748 0.0000032252 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033114 Total charge density g-space grids: 0.0000033114 1 P_Mix/Diag. 0.40E+00 0.1 0.00052320 -34.3412533678 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967749 0.0000032251 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033113 Total charge density g-space grids: 0.0000033113 2 P_Mix/Diag. 0.40E+00 0.1 0.00030126 -34.3412533953 -2.76E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967749 0.0000032251 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033113 Total charge density g-space grids: 0.0000033113 3 DIIS/Diag. 0.97E-05 0.1 0.00017440 -34.3412534117 -1.64E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967749 0.0000032251 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033114 Total charge density g-space grids: 0.0000033114 4 DIIS/Diag. 0.87E-05 0.1 0.00001126 -34.3412534359 -2.42E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967749 0.0000032251 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033114 Total charge density g-space grids: 0.0000033114 5 DIIS/Diag. 0.17E-04 0.1 0.00001691 -34.3412534358 1.32E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967749 0.0000032251 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033114 Total charge density g-space grids: 0.0000033114 6 DIIS/Diag. 0.31E-05 0.1 0.00000462 -34.3412534359 -1.64E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967749 0.0000032251 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033114 Total charge density g-space grids: 0.0000033114 7 DIIS/Diag. 0.91E-06 0.1 0.00000079 -34.3412534359 -9.00E-12 *** SCF run converged in 7 steps *** Electronic density on regular grids: -15.9999967749 0.0000032251 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033114 Total charge density g-space grids: 0.0000033114 Overlap energy of the core charge distribution: 0.00000010507690 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.69162533049457 Hartree energy: 35.90541720338328 Exchange-correlation energy: -8.27251498306987 Total energy: -34.34125343594480 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.630474 -0.630474 2 O 1 6.638767 -0.638767 3 H 2 0.696049 0.303951 4 H 2 0.676255 0.323745 5 H 2 0.688514 0.311486 6 H 2 0.669941 0.330059 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.543 -0.543 2 O 1 6.000 6.543 -0.543 3 H 2 1.000 0.726 0.274 4 H 2 1.000 0.733 0.267 5 H 2 1.000 0.729 0.271 6 H 2 1.000 0.726 0.274 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999967749 0.0000032251 Core density on regular grids: 16.0000000862 0.0000000862 Total charge density on r-space grids: 0.0000033114 Total charge density g-space grids: 0.0000033114 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.341253435944317 Centre of mass motion (COM): x = 0.0000361038 y = -0.0000357023 z = -0.0000474205 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 6 TIME [fs] = 3.000000 CONSERVED QUANTITY [hartree] = -0.343288536902E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.71 0.94 ENERGY DRIFT PER ATOM [K] = -0.265864702168E+01 -0.127791428377E+01 POTENTIAL ENERGY[hartree] = -0.343412534359E+02 -0.343389359922E+02 KINETIC ENERGY [hartree] = 0.119105774461E-01 0.962602338174E-02 TEMPERATURE [K] = 501.474 405.287 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 339 Total number of matrix elements: 20067 Average number of particle pairs: 339 Maximum number of particle pairs: 339 Average number of matrix element: 20067 Maximum number of matrix elements: 20067 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999968451 0.0000031549 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031773 Total charge density g-space grids: 0.0000031773 1 P_Mix/Diag. 0.40E+00 0.1 0.00071114 -34.3416302955 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999968453 0.0000031547 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031772 Total charge density g-space grids: 0.0000031772 2 P_Mix/Diag. 0.40E+00 0.1 0.00044060 -34.3416303340 -3.84E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999968453 0.0000031547 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031772 Total charge density g-space grids: 0.0000031772 3 DIIS/Diag. 0.14E-04 0.1 0.00023621 -34.3416303560 -2.21E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999968453 0.0000031547 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031772 Total charge density g-space grids: 0.0000031772 4 DIIS/Diag. 0.13E-04 0.1 0.00002450 -34.3416303882 -3.21E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999968453 0.0000031547 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031772 Total charge density g-space grids: 0.0000031772 5 DIIS/Diag. 0.14E-04 0.1 0.00002698 -34.3416303882 -2.49E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999968453 0.0000031547 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031772 Total charge density g-space grids: 0.0000031772 6 DIIS/Diag. 0.18E-04 0.1 0.00001620 -34.3416303881 5.46E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999968453 0.0000031547 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031772 Total charge density g-space grids: 0.0000031772 7 DIIS/Diag. 0.14E-06 0.1 0.00000031 -34.3416303882 -1.19E-10 *** SCF run converged in 7 steps *** Electronic density on regular grids: -15.9999968453 0.0000031547 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031772 Total charge density g-space grids: 0.0000031772 Overlap energy of the core charge distribution: 0.00000012532902 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.71514034168201 Hartree energy: 35.88816940674199 Exchange-correlation energy: -8.27915917017046 Total energy: -34.34163038824710 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.633460 -0.633460 2 O 1 6.641821 -0.641821 3 H 2 0.694477 0.305523 4 H 2 0.675492 0.324508 5 H 2 0.687092 0.312908 6 H 2 0.667658 0.332342 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.543 -0.543 2 O 1 6.000 6.543 -0.543 3 H 2 1.000 0.728 0.272 4 H 2 1.000 0.731 0.269 5 H 2 1.000 0.730 0.270 6 H 2 1.000 0.724 0.276 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999968453 0.0000031547 Core density on regular grids: 16.0000000225 0.0000000225 Total charge density on r-space grids: 0.0000031772 Total charge density g-space grids: 0.0000031772 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.341630388247097 Centre of mass motion (COM): x = 0.0000417558 y = -0.0000425108 z = -0.0000542705 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 7 TIME [fs] = 3.500000 CONSERVED QUANTITY [hartree] = -0.343288461294E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.70 0.90 ENERGY DRIFT PER ATOM [K] = -0.226072652707E+01 -0.141831603281E+01 POTENTIAL ENERGY[hartree] = -0.343416303882E+02 -0.343393209059E+02 KINETIC ENERGY [hartree] = 0.122919886378E-01 0.100068755612E-01 TEMPERATURE [K] = 517.533 421.322 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 339 Total number of matrix elements: 20067 Average number of particle pairs: 339 Maximum number of particle pairs: 339 Average number of matrix element: 20067 Maximum number of matrix elements: 20067 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969622 0.0000030378 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030504 Total charge density g-space grids: 0.0000030504 1 P_Mix/Diag. 0.40E+00 0.1 0.00058324 -34.3417798282 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969623 0.0000030377 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030502 Total charge density g-space grids: 0.0000030502 2 P_Mix/Diag. 0.40E+00 0.1 0.00040648 -34.3417798671 -3.89E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969623 0.0000030377 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030502 Total charge density g-space grids: 0.0000030502 3 DIIS/Diag. 0.15E-04 0.1 0.00021041 -34.3417798905 -2.34E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969624 0.0000030376 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030502 Total charge density g-space grids: 0.0000030502 4 DIIS/Diag. 0.13E-04 0.1 0.00001048 -34.3417799249 -3.44E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969624 0.0000030376 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030502 Total charge density g-space grids: 0.0000030502 5 DIIS/Diag. 0.22E-04 0.1 0.00001244 -34.3417799248 1.63E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969624 0.0000030376 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030502 Total charge density g-space grids: 0.0000030502 6 DIIS/Diag. 0.11E-04 0.1 0.00001332 -34.3417799249 -1.79E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969624 0.0000030376 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030502 Total charge density g-space grids: 0.0000030502 7 DIIS/Diag. 0.72E-06 0.1 0.00000054 -34.3417799250 -7.52E-11 *** SCF run converged in 7 steps *** Electronic density on regular grids: -15.9999969624 0.0000030376 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030502 Total charge density g-space grids: 0.0000030502 Overlap energy of the core charge distribution: 0.00000014358500 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.73138826913810 Hartree energy: 35.87629404681891 Exchange-correlation energy: -8.28368129273261 Total energy: -34.34177992502028 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.636621 -0.636621 2 O 1 6.645075 -0.645075 3 H 2 0.693036 0.306964 4 H 2 0.674427 0.325573 5 H 2 0.685733 0.314267 6 H 2 0.665107 0.334893 # Total charge 16.000000 0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.544 -0.544 2 O 1 6.000 6.543 -0.543 3 H 2 1.000 0.731 0.269 4 H 2 1.000 0.729 0.271 5 H 2 1.000 0.730 0.270 6 H 2 1.000 0.723 0.277 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999969624 0.0000030376 Core density on regular grids: 16.0000000126 0.0000000126 Total charge density on r-space grids: 0.0000030502 Total charge density g-space grids: 0.0000030502 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.341779925019353 Centre of mass motion (COM): x = 0.0000474409 y = -0.0000493416 z = -0.0000612231 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 8 TIME [fs] = 4.000000 CONSERVED QUANTITY [hartree] = -0.343288248636E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.70 0.88 ENERGY DRIFT PER ATOM [K] = -0.114152704788E+01 -0.138371740970E+01 POTENTIAL ENERGY[hartree] = -0.343417799250E+02 -0.343396282833E+02 KINETIC ENERGY [hartree] = 0.124596141865E-01 0.103134678893E-01 TEMPERATURE [K] = 524.591 434.231 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 339 Total number of matrix elements: 20067 Average number of particle pairs: 339 Maximum number of particle pairs: 339 Average number of matrix element: 20067 Maximum number of matrix elements: 20067 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971262 0.0000028738 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028931 Total charge density g-space grids: 0.0000028931 1 P_Mix/Diag. 0.40E+00 0.1 0.00107340 -34.3420139886 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971263 0.0000028737 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028931 Total charge density g-space grids: 0.0000028931 2 P_Mix/Diag. 0.40E+00 0.1 0.00076552 -34.3420140523 -6.37E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971263 0.0000028737 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028930 Total charge density g-space grids: 0.0000028930 3 DIIS/Diag. 0.20E-04 0.1 0.00040423 -34.3420140912 -3.88E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971264 0.0000028736 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028930 Total charge density g-space grids: 0.0000028930 4 DIIS/Diag. 0.22E-04 0.1 0.00000310 -34.3420141481 -5.69E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971264 0.0000028736 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028930 Total charge density g-space grids: 0.0000028930 5 DIIS/Diag. 0.24E-04 0.1 0.00001495 -34.3420141480 3.91E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971264 0.0000028736 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028930 Total charge density g-space grids: 0.0000028930 6 DIIS/Diag. 0.12E-04 0.1 0.00001687 -34.3420141482 -1.49E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971264 0.0000028736 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028930 Total charge density g-space grids: 0.0000028930 7 DIIS/Diag. 0.14E-05 0.1 0.00000101 -34.3420141482 -5.50E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971264 0.0000028736 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028930 Total charge density g-space grids: 0.0000028930 8 DIIS/Diag. 0.91E-07 0.1 0.00000030 -34.3420141482 -3.21E-12 *** SCF run converged in 8 steps *** Electronic density on regular grids: -15.9999971264 0.0000028736 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028930 Total charge density g-space grids: 0.0000028930 Overlap energy of the core charge distribution: 0.00000015298456 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.73745865755000 Hartree energy: 35.87163557758827 Exchange-correlation energy: -8.28532744454277 Total energy: -34.34201414824960 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.639939 -0.639939 2 O 1 6.648578 -0.648578 3 H 2 0.691801 0.308199 4 H 2 0.672956 0.327044 5 H 2 0.684398 0.315602 6 H 2 0.662328 0.337672 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.545 -0.545 2 O 1 6.000 6.544 -0.544 3 H 2 1.000 0.733 0.267 4 H 2 1.000 0.728 0.272 5 H 2 1.000 0.730 0.270 6 H 2 1.000 0.722 0.278 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999971264 0.0000028736 Core density on regular grids: 16.0000000194 0.0000000194 Total charge density on r-space grids: 0.0000028930 Total charge density g-space grids: 0.0000028930 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.342014148249440 Centre of mass motion (COM): x = 0.0000531694 y = -0.0000560078 z = -0.0000680190 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 9 TIME [fs] = 4.500000 CONSERVED QUANTITY [hartree] = -0.343288058830E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.78 0.87 ENERGY DRIFT PER ATOM [K] = -0.142594463694E+00 -0.124581486014E+01 POTENTIAL ENERGY[hartree] = -0.343420141482E+02 -0.343398933794E+02 KINETIC ENERGY [hartree] = 0.127095824488E-01 0.105797028404E-01 TEMPERATURE [K] = 535.115 445.440 ******************************************************************************* DISTRIBUTION OF THE NEIGHBOR LISTS Total number of particle pairs: 337 Total number of matrix elements: 19977 Average number of particle pairs: 337 Maximum number of particle pairs: 337 Average number of matrix element: 19977 Maximum number of matrix elements: 19977 DISTRIBUTION OF THE OVERLAP MATRIX Number of non-zero blocks: 21 Percentage non-zero blocks: 100.00 Average number of blocks per CPU: 21 Maximum number of blocks per CPU: 21 Average number of matrix elements per CPU: 1287 Maximum number of matrix elements per CPU: 1287 Number of electrons: 16 Number of occupied orbitals: 8 Number of molecular orbitals: 8 Number of orbital functions: 46 Number of independent orbital functions: 46 Extrapolation method: PS Nth order SCF WAVEFUNCTION OPTIMIZATION Step Update method Time Convergence Total energy Change ------------------------------------------------------------------------------ Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973314 0.0000026686 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026540 Total charge density g-space grids: 0.0000026540 1 P_Mix/Diag. 0.40E+00 0.1 0.00136694 -34.3426022499 -3.43E+01 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973314 0.0000026686 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026540 Total charge density g-space grids: 0.0000026540 2 P_Mix/Diag. 0.40E+00 0.1 0.00101383 -34.3426023539 -1.04E-07 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973314 0.0000026686 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026540 Total charge density g-space grids: 0.0000026540 3 DIIS/Diag. 0.25E-04 0.1 0.00053671 -34.3426024166 -6.27E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973315 0.0000026685 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026539 Total charge density g-space grids: 0.0000026539 4 DIIS/Diag. 0.26E-04 0.1 0.00001293 -34.3426025082 -9.16E-08 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973315 0.0000026685 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026539 Total charge density g-space grids: 0.0000026539 5 DIIS/Diag. 0.16E-04 0.1 0.00001407 -34.3426025084 -1.69E-10 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973315 0.0000026685 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026539 Total charge density g-space grids: 0.0000026539 6 DIIS/Diag. 0.62E-05 0.1 0.00000648 -34.3426025085 -8.23E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973315 0.0000026685 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026539 Total charge density g-space grids: 0.0000026539 7 DIIS/Diag. 0.25E-05 0.1 0.00000185 -34.3426025085 -1.69E-11 Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973315 0.0000026685 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026539 Total charge density g-space grids: 0.0000026539 8 DIIS/Diag. 0.15E-06 0.1 0.00000045 -34.3426025085 -5.46E-12 *** SCF run converged in 8 steps *** Electronic density on regular grids: -15.9999973315 0.0000026685 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026539 Total charge density g-space grids: 0.0000026539 Overlap energy of the core charge distribution: 0.00000014987016 Self energy of the core charge distribution: -87.66578109182967 Core Hamiltonian energy: 25.73207069710659 Hartree energy: 35.87490339672198 Exchange-correlation energy: -8.28379566036478 Total energy: -34.34260250849573 MULLIKEN POPULATION ANALYSIS # Atom Element Kind Atomic population Net charge 1 O 1 6.643472 -0.643472 2 O 1 6.652255 -0.652255 3 H 2 0.690733 0.309267 4 H 2 0.671003 0.328997 5 H 2 0.683137 0.316863 6 H 2 0.659401 0.340599 # Total charge 16.000000 -0.000000 !-----------------------------------------------------------------------------! Hirschfeld Charges #Atom Element Kind Ref Charge Population Net charge 1 O 1 6.000 6.546 -0.546 2 O 1 6.000 6.545 -0.545 3 H 2 1.000 0.734 0.266 4 H 2 1.000 0.726 0.274 5 H 2 1.000 0.728 0.272 6 H 2 1.000 0.722 0.278 Total Charge 0.000 !-----------------------------------------------------------------------------! Trace(PS): 16.0000000000 Electronic density on regular grids: -15.9999973315 0.0000026685 Core density on regular grids: 15.9999999854 -0.0000000146 Total charge density on r-space grids: 0.0000026539 Total charge density g-space grids: 0.0000026539 ENERGY| Total FORCE_EVAL ( QS ) energy (a.u.): -34.342602508495268 Centre of mass motion (COM): x = 0.0000588880 y = -0.0000624002 z = -0.0000742899 ******************************************************************************* ENSEMBLE TYPE = NVT STEP NUMBER = 10 TIME [fs] = 5.000000 CONSERVED QUANTITY [hartree] = -0.343288041308E+02 INSTANTANEOUS AVERAGES CPU TIME [s] = 0.78 0.86 ENERGY DRIFT PER ATOM [K] = -0.503772643058E-01 -0.112627110056E+01 POTENTIAL ENERGY[hartree] = -0.343426025085E+02 -0.343401642923E+02 KINETIC ENERGY [hartree] = 0.132963463569E-01 0.108513671920E-01 TEMPERATURE [K] = 559.820 456.878 ******************************************************************************* ------------------------------------------------------------------------------- - - - DBCSR STATISTICS - - - ------------------------------------------------------------------------------- COUNTER CPU ACC ACC% number of processed stacks 524 0 0.0 matmuls inhomo. stacks 0 0 0.0 matmuls total 3111 0 0.0 flops 5 x 8 x 5 153600 0 0.0 flops 13 x 8 x 5 199680 0 0.0 flops 5 x 8 x 13 199680 0 0.0 flops 13 x 8 x 13 259584 0 0.0 flops 5 x 5 x 8 428000 0 0.0 flops 13 x 5 x 8 445120 0 0.0 flops 5 x 13 x 8 445120 0 0.0 flops 13 x 13 x 8 867984 0 0.0 flops total 2998768 0 0.0 marketing flops 4435136 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- ---- MULTIGRID INFO ---- ------------------------------------------------------------------------------- count for grid 1: 3628 cutoff [a.u.] 100.00 count for grid 2: 4366 cutoff [a.u.] 33.33 count for grid 3: 9062 cutoff [a.u.] 11.11 count for grid 4: 1987 cutoff [a.u.] 3.70 total gridlevel count : 19043 ------------------------------------------------------------------------------- - - - MESSAGE PASSING PERFORMANCE - - - ------------------------------------------------------------------------------- ROUTINE CALLS TOT TIME [s] AVE VOLUME [Bytes] PERFORMANCE [MB/s] MP_Group 5 0.000 MP_Bcast 114 0.000 5. 1.94 MP_Allreduce 1669 0.001 29. 38.84 MP_Sync 4 0.000 MP_Alltoall 2628 0.002 3684. 5193.25 MP_Wait 3144 0.001 MP_ISend 1048 0.002 4400. 2386.98 MP_IRecv 1048 0.001 4400. 7264.22 MP_Memory 3048 0.002 ------------------------------------------------------------------------------- ------------------------------------------------------------------------------- - - - R E F E R E N C E S - - - ------------------------------------------------------------------------------- CP2K version 2.6.2, the CP2K developers group (2015). CP2K is freely available from http://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 NOSE, S. JOURNAL OF CHEMICAL PHYSICS, 81 (1), 511-519 (1984). A UNIFIED FORMULATION OF THE CONSTANT TEMPERATURE MOLECULAR-DYNAMICS METHODS. http://dx.doi.org/10.1063/1.447334 NOSE, S. MOLECULAR PHYSICS, 52 (2), 255-268 (1984). A MOLECULAR-DYNAMICS METHOD FOR SIMULATIONS IN THE CANONICAL ENSEMBLE. http://dx.doi.org/10.1080/00268978400101201 ------------------------------------------------------------------------------- - - - T I M I N G - - - ------------------------------------------------------------------------------- SUBROUTINE CALLS ASD SELF TIME TOTAL TIME MAXIMUM AVERAGE MAXIMUM AVERAGE MAXIMUM CP2K 1 1.0 0.002 0.002 8.665 8.665 qs_mol_dyn_low 1 2.0 0.002 0.002 8.583 8.583 qs_forces 11 3.9 0.000 0.000 8.559 8.559 qs_energies_scf 11 4.9 0.000 0.000 7.891 7.891 velocity_verlet 10 3.0 0.001 0.001 7.411 7.411 scf_env_do_scf 11 5.9 0.000 0.000 7.159 7.159 scf_env_do_scf_inner_loop 86 6.9 0.007 0.007 7.158 7.158 rebuild_ks_matrix 97 8.5 0.000 0.000 4.924 4.924 qs_ks_build_kohn_sham_matrix 97 9.5 0.012 0.012 4.924 4.924 qs_ks_update_qs_env 86 7.9 0.001 0.001 4.344 4.344 sum_up_and_integrate 97 10.5 0.023 0.023 3.138 3.138 integrate_v_rspace 97 11.5 2.136 2.136 3.115 3.115 fft_wrap_pw1pw2 981 11.9 0.007 0.007 3.112 3.112 qs_rho_update_rho 97 8.0 0.000 0.000 2.931 2.931 calculate_rho_elec 97 9.0 1.288 1.288 2.931 2.931 fft_wrap_pw1pw2_100 399 12.4 0.141 0.141 2.755 2.755 fft3d_s 982 13.9 2.132 2.132 2.148 2.148 density_rs2pw 97 10.0 0.002 0.002 1.627 1.627 potential_pw2rs 97 12.5 0.004 0.004 0.969 0.969 qs_vxc_create 97 10.5 0.001 0.001 0.743 0.743 xc_vxc_pw_create 97 11.5 0.077 0.077 0.741 0.741 xc_rho_set_and_dset_create 97 12.5 0.002 0.002 0.664 0.664 xc_functional_eval 97 13.5 0.634 0.634 0.634 0.634 qs_ks_update_qs_env_forces 11 4.9 0.000 0.000 0.583 0.583 pw_gather_s 496 13.4 0.460 0.460 0.460 0.460 init_scf_run 11 5.9 0.001 0.001 0.367 0.367 scf_env_initial_rho_setup 11 6.9 0.000 0.000 0.363 0.363 pw_scatter_s 485 14.4 0.342 0.342 0.342 0.342 wfi_extrapolate 11 7.9 0.000 0.000 0.320 0.320 fft_wrap_pw1pw2_40 194 13.2 0.011 0.011 0.299 0.299 pw_poisson_solve 97 10.5 0.196 0.196 0.286 0.286 pw_copy 776 12.7 0.205 0.205 0.205 0.205 qs_energies_init_hamiltonians 11 5.9 0.000 0.000 0.180 0.180 ------------------------------------------------------------------------------- **** **** ****** ** PROGRAM ENDED AT 2016-06-08 14:33:13.463 ***** ** *** *** ** PROGRAM RAN ON lauri-Lenovo-Z50-70 ** **** ****** PROGRAM RAN BY lauri ***** ** ** ** ** PROGRAM PROCESS ID 13923 **** ** ******* ** PROGRAM STOPPED IN /home/lauri/Dropbox/nomad-dev/nomad-l ab-base/parsers/cp2k/test/unittests/c p2k_2.6.2/md/nvt