Starting date and time: Thu Nov 14 07:27:57 CET 2019 Calculation run on nodes/processors: Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U34 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U32 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 Z6R3U9 *** SPO-DVR program version 5.16 (Compiled using IFORT for X86 on Sep 16 2019 at 16:22:05) run on 20191114 at 072757.557 *** * Using the new style input format... * OpenMP enabled ... * MPI enabled ... * NAG calls disabled ... * FFTW library will be used for FFTs ... * Estimate FFTW plans will be used for FFTs ... * Generic code will be used for diagonalizations ... * Extra check calls enabled ... * The internal timers of module Timers are not used ... * The MPI communication timers have been disabled ... * The FFT over R is performed using a single call ... * Full potential energy operation optimization has been enabled... * Potential energy multiplication optimization has been disabled... * Kinetic energy multiplication optimization has been disabled ... * Optimization of the kinetic energy operator routine in Z on the scattering grid has been disabled ... * Setting up global data... * Calculated machines precision: 0.55511151E-16 * Using 3 MPI nodes in this run with each a maximum number of 16 threads. * Setting up global data... * Preparing module inputfields for reading the input file ... * Trying to read input file "DVR.inp" ... * Input file read OK ... *** THE INPUT PARAMETERS SETUP INTERNALLY BY THE PROGRAM *** * The surface lattice constant in X (bohr): 0.48400000E+01 * The surface lattice constant in Y (bohr): 0.48400000E+01 * The asymptotic value in Z (bohr): 0.15000000E+02 * The cutoff value in r (bohr): 0.10000000E+04 * The unit cell skewing angle (degrees): 0.60000000E+02 * The unit cell point group: C6v NOTE: If the potential switching option is used to switch the potential faster to the gas phase, the Z-value at which the potential first reaches the gas phase, is the new asymptotic Z-value. *** THE INPUT READ *** * Title: v1j1mj1-0.4eV-1.2eV * SystemID: H2Cu111DaiLight * NewCalc: T * Z degree of freedom: T * R degree of freedom: T * X degree of freedom: T * Y degree of freedom: T * Theta degree of freedom: T * Phi degree of freedom: T * Mass of atom 1 (amu): 0.10078000E+01 * Mass of atom 2 (amu): 0.10078000E+01 * Homo-nuclear molecule: T * Number of points on the scattering grid in Z: 192 * Step size of the scattering Z (bohr): 0.10000000E+00 * Starting point of the scattering in Z (bohr): -0.10000000E+01 * Number of points on the specular grid in Z: 224 * Number of points on the scattering grid in r: 48 * Step size of the scattering r (bohr): 0.15000000E+00 * Starting point of the scattering in r (bohr): 0.80000000E+00 * Specular grid in r is identical to the scattering grid in r. * Number of points on the scattering grid in X: 20 * Number of points on the scattering grid in Y: 20 * Maximum J value in grid representation.: 39 * Maximum Mj value in grid representation.: 31 * The projection operator scheme used: using two grids all the way * Propagation method used: Split operator * Calculation starts at (aut): 0.00000000E+00 * Calculation ends at (aut): 0.15000000E+05 * Time step used in the propagation (aut): 0.20000000E+01 * Number of time steps taken: 7500 * Only performing a fine analysis: F * Also performing a fine analysis: T * Wave function analysed every (aut): 0.50000000E+02 * Averages printed every (aut): 0.50000000E+02 * Initially using a dynamical specular analysis surface: T * Wave function analysed at (bohr): 0.15200000E+02 * Maximum J analysed: determined by the program (see info Analysis) * Maximum V analysed: determined by the program (see info Analysis) * Maximum diffraction order analysed: determined by the program (see info Analysis) * Number of energies that are on-the-fly analysed: 8 * Lowest energy of the initial wave packet: 0.40000000E+00 * Highest energy of the initial wave packet: 0.12000000E+01 * Average position of the initial wave packet: 0.16800000E+02 * Initial rotational quantum number J: 1 * Initial rotational quantum number Mj: 1 * Initial rotational quantum number V: 1 * Only computing the potential: F * Imposing a minimum value on the potential: F * Imposing a maximum value on the potential: T * Maximum value imposed on the potential: 0.10000000E+02 * Using symmetry in setting up the potential: T * Will try to find an optimal number of phis: F * Potential mixing alfa value: 0.00000000E+00 * Using a quadratic optical potential on the scattering grid in Z: * Optical potential in Z start at (bohr): 0.15200000E+02 * Optical potential in Z ends at (bohr): 0.18100000E+02 * Optical potential in Z absorbs optimally for (eV): 0.30000000E+00 * Using a quadratic optical potential on the scattering grid in r: * Optical potential in r start at (bohr): 0.45500000E+01 * Optical potential in r ends at (bohr): 0.78500000E+01 * Optical potential in r absorbs optimally for (eV): 0.25000000E+00 * Using a quadratic optical potential on the specular grid in Z: * Optical potential in Z start at (bohr): 0.18800000E+02 * Optical potential in Z ends at (bohr): 0.21300000E+02 * Optical potential in Z specular absorbs optimally for (eV 0.25000000E+00 * Initial energy parallel to the surface (eV): 0.00000000E+00 * Azimuthal angle of the incident molecule (degrees): 0.00000000E+00 * Using a switching function for the potential in Z: F * Switching function starts at (bohr): 0.65000000E+01 * Switching function ends at (bohr): 0.70000000E+01 * S-matrix elements written to file 3: T * Rot-vib-diff resolved probs written to file 25: T * Rot-diff resolved probs written to file 10: T * Dumping debug information to file: F * Dumping full S-matrix to file fil10: F * Tolerance for transferring the wavefunction (nproj = 2): 0.10000000E-08 * Validating the input... * Processing the input... *** THE INPUT FOR ROTATIONAL DEGREES OF FREEDOM *** * J in: 1 * Mj in: 1 * Maximum J value in grid rep.: 39 * HomeNuclear: T * A general MjIn independant grid will be used ... *** CONTINUING SETUP I *** * Setting up the FFT module ... * Setting up legendre module with JMax + 1 = 40 ... * Setting up the angular grid module with JMax = 39 ... * The nearest size allowed by FFT routines ( 64 ) for phi grid will be used ... * Setting up the angular grid and basis functions... *** THE GRID PARAMETERS *** * Number of phi's : 64 * Delta value in phi coordinate : 9.817477042468103E-002 * Number of theta's : 20 * JMax in basis set : 39 * JMin in basis set : 1 * Delta J in basis set : 2 * Grid has been set up for JIn = 1 , MjIn = 1 ... *** CONTINUING SETUP II *** * Setting up the angular DVR/FBR transform module and the transformation matric es ... *** SETUP DONE *** ******************************************************************************** INFO FROM MISCELLANEOUS SETUP ******************************************************************************** grid interval size in kz dir. (scat. grid) = 0.327249 grid interval size in kz dir. (spec. grid) = 0.280499 initial momentum in z direction = 14.197463 grid interval size in kr dir. = 0.872665 grid interval size in kx dir. = 1.499008 initial momentum in reciprocal x direction = 0.000000 grid interval size in ky dir. = 1.499008 initial momentum in reciprocal y direction = 0.000000 For backward compatibility: nmoder = 4 asymptotic analysis at z = 15.200000 No flux analysis performed. nzpot = 160 optical potential in z scat.grid: nzchsp = 163 z(nzchsp)= 15.200000 optical potential in z scat.grid: nzchmx = 192 z(nzchmx)= 18.100000 optical potential in z spec.grid: nschsp = 199 z(nschsp)= 18.800000 optical potential in z spec.grid: nschmx = 224 z(nschmx)= 21.300000 optical potential in r scat.grid: nrchsp = 26 r(nrchsp)= 4.550000 optical potential in r scat.grid: nrchmx = 48 r(nrchmx)= 7.850000 max kinetic energy in r (ev) = 6.497306 with current time interval in the analysis the max total energy for which results can be obtained (eV) = 1.709743 zero of etot is energy lowest h2 state the 95% confidence interval defined by alfwv and enrgy: ectmin (ev) = 0.400000 ectmax (ev) = 1.200000 ******************************************************************************** INFO FROM SETTING UP THE NODE DISTRIBUTION ******************************************************************************** * Using an 'alternating' scheme for distributing the rows and columns Node 1: nzrpot = 2560, nzr = 3072, nredist = 104000 Node 2: nzrpot = 2560, nzr = 3072, nredist = 104000 Node 0: nzrpot = 2560, nzr = 3072, nredist = 104000 Total time for potential initialisation = 0.15974045E-04 secs * Grids are setup! * 5-Mode arrays are allocated! * 4-Mode arrays are allocated! ******************************************************************************** INFO FROM SETTING UP THE INTERACTION POTENTIAL ******************************************************************************** * Setting up the H2Cu111DaiLight PES... Number of points in Z for which the potential is calculated = 160 Number of points in r for which the potential is calculated = 48 Number of points in (x,y) for which the potential is calculated = 120 Number of points in theta for which the potential is calculated = 20 Number of points in phi for which the potential is calculated = 64 iz = 1 iz = 2 iz = 3 iz = 4 iz = 5 iz = 6 iz = 7 iz = 8 iz = 9 iz = 10 iz = 11 iz = 12 iz = 13 iz = 14 iz = 15 iz = 16 iz = 17 iz = 18 iz = 19 iz = 20 iz = 21 iz = 22 iz = 23 iz = 24 iz = 25 iz = 26 iz = 27 iz = 28 iz = 29 iz = 30 iz = 31 iz = 32 iz = 33 iz = 34 iz = 35 iz = 36 iz = 37 iz = 38 iz = 39 iz = 40 iz = 41 iz = 42 iz = 43 iz = 44 iz = 45 iz = 46 iz = 47 iz = 48 iz = 49 iz = 50 iz = 51 iz = 52 iz = 53 iz = 54 iz = 55 iz = 56 iz = 57 iz = 58 iz = 59 iz = 60 iz = 61 iz = 62 iz = 63 iz = 64 iz = 65 iz = 66 iz = 67 iz = 68 iz = 69 iz = 70 iz = 71 iz = 72 iz = 73 iz = 74 iz = 75 iz = 76 iz = 77 iz = 78 iz = 79 iz = 80 iz = 81 iz = 82 iz = 83 iz = 84 iz = 85 iz = 86 iz = 87 iz = 88 iz = 89 iz = 90 iz = 91 iz = 92 iz = 93 iz = 94 iz = 95 iz = 96 iz = 97 iz = 98 iz = 99 iz = 100 iz = 101 iz = 102 iz = 103 iz = 104 iz = 105 iz = 106 iz = 107 iz = 108 iz = 109 iz = 110 iz = 111 iz = 112 iz = 113 iz = 114 iz = 115 iz = 116 iz = 117 iz = 118 iz = 119 iz = 120 iz = 121 iz = 122 iz = 123 iz = 124 iz = 125 iz = 126 iz = 127 iz = 128 iz = 129 iz = 130 iz = 131 iz = 132 iz = 133 iz = 134 iz = 135 iz = 136 iz = 137 iz = 138 iz = 139 iz = 140 iz = 141 iz = 142 iz = 143 iz = 144 iz = 145 iz = 146 iz = 147 iz = 148 iz = 149 iz = 150 iz = 151 iz = 152 iz = 153 iz = 154 iz = 155 iz = 156 iz = 157 iz = 158 iz = 159 iz = 160 Ending date and time: Thu Nov 14 07:29:18 CET 2019