******************************************************************************** * GENERAL UTILITY LATTICE PROGRAM * * Julian Gale * * Curtin Institute for Computation * * School of Molecular and Life Sciences * * Curtin University, Western Australia * ******************************************************************************** * Version = 5.2.0 * Last modified = 28th July 2019 * ******************************************************************************** * fit - perform fitting run * * conp - constant pressure calculation * * molecule - molecule option activated, Coulomb subtract within molecule * ******************************************************************************** * Example of fitting to the eigenvectors from an ab initio * * calculation on water at the M06/6-31+G** level. * ******************************************************************************** Job Started at 15:39.12 28th July 2019 Number of CPUs = 1 Host name = M-A0034725 Total number of configurations input = 1 ******************************************************************************** * Input for Configuration = 1 * ******************************************************************************** Formula = OH2 Number of irreducible atoms/shells = 3 Total number atoms/shells = 3 Dimensionality = 0 : Cluster Charge on cluster = 0.000000 Initial cluster dipoles : x = 0.000000 e.Angs y = 0.000000 e.Angs z = 0.000000 e.Angs Temperature of configuration = 0.00 K Symmetry number = 1 Cartesian coordinates of cluster : -------------------------------------------------------------------------------- No. Atomic x y z Charge Occupancy Label (Angs) (Angs) (Angs) (e) (Frac) -------------------------------------------------------------------------------- 1 O c 0.0000 0.0000 0.1160 0.00000 1.000000 2 H c -0.7660 * 0.0000 * -0.4651 * 0.00000 1.000000 3 H c 0.7660 * 0.0000 * -0.4641 * 0.00000 1.000000 -------------------------------------------------------------------------------- Molecule list generated from bond lengths : Total number of molecules = 1 -------------------------------------------------------------------------------- Molecule No./: Atoms Periodicity : -------------------------------------------------------------------------------- 1 0 : O c 1 H c 2 H c 3 -------------------------------------------------------------------------------- Brillouin zone sampling points : -------------------------------------------------------------------------------- Point number x y z Weight -------------------------------------------------------------------------------- 1 0.000000 0.000000 0.000000 1.00000000 -------------------------------------------------------------------------------- ******************************************************************************** * General input information * ******************************************************************************** Species output for all configurations : -------------------------------------------------------------------------------- Species Type Atomic Atomic Charge Radii (Angs) Library Number Mass (e) Cova Ionic VDW Symbol -------------------------------------------------------------------------------- O Core 8 16.00 0.000000 0.730 0.000 1.360 H Core 1 1.01 0.000000 0.370 0.000 1.080 -------------------------------------------------------------------------------- Accuracy factor for short range sums = 12.000 Electrostatics method = Direct Coulomb Analytic derivatives to be used Time limit = Infinity Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- H c O c Harmonic Harmonic k2 5.9300000 eV*Ang^-2 0.000 1 Bond Harmonic r0 1.0120000 Ang Harmonic k3 0.0000000 eV*Ang^-3 Harmonic k4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- Intramolecular Three-body potentials : -------------------------------------------------------------------------------- Atoms Potential Parameter Value Units Cutoffs(Ang) 1 / 2 / 3 Min / Max -------------------------------------------------------------------------------- O core Harmonic Three-body cnst 33.261360 eV*rad^-2 0.000 1 Bond H core Three-body angl 113.24000 degrees 0.000 1 Bond H core Three-body k4 0.0000000 eV*rad^-4 0.000 1 Bond Three-body k3 0.0000000 eV*rad^-3 -------------------------------------------------------------------------------- Number of variables = 4 Number of observables = 8 -------------------------------------------------------------------------------- Observable no. Type Observable Weight Reference Confign -------------------------------------------------------------------------------- 1 Mode 1609.540000 0.1000 1 1 1 2 Mode 3871.900000 0.1000 1 2 1 3 Derivative 0.000000 1.0000 2 x 1 4 Derivative 0.000000 1.0000 2 y 1 5 Derivative 0.000000 1.0000 2 z 1 6 Derivative 0.000000 1.0000 3 x 1 7 Derivative 0.000000 1.0000 3 y 1 8 Derivative 0.000000 1.0000 3 z 1 -------------------------------------------------------------------------------- Variables : -------------------------------------------------------------------------------- Parameter No. Parameter Value Parameter Type Species -------------------------------------------------------------------------------- 1 5.930000 Harmonic k2 2 1.012000 Harmonic r0 3 33.261360 Three-body cnst 1 4 113.240000 Three-body angl 1 -------------------------------------------------------------------------------- Symmetry not used for fitting First derivatives of residuals to be used in fitting Maximum no. of cycles = 5000 Maximum step size = 1000.0000 Tolerance on parameters = 0.0000100 Tolerance on function = 0.0000100 Tolerance on gradient = 0.0001000 Differencing interval = 0.0001000 Dumpfile to be written after every cycle Start of fitting : Cycle: 0 Sum sqs: 1553526.600129 Gnorm:1533357.363914 CPU: 0.005 ** Hessian calculated ** Cycle: 1 Sum sqs: 693528.408914 Gnorm:1245720.929084 CPU: 0.006 Cycle: 2 Sum sqs: 631630.319644 Gnorm:1805124.167740 CPU: 0.007 Cycle: 3 Sum sqs: 517335.392388 Gnorm: 712873.611059 CPU: 0.008 Cycle: 4 Sum sqs: 497766.331507 Gnorm: 777306.760437 CPU: 0.009 Cycle: 5 Sum sqs: 441962.022136 Gnorm: 828768.695191 CPU: 0.010 Cycle: 6 Sum sqs: 264315.372833 Gnorm: 449692.768706 CPU: 0.011 Cycle: 7 Sum sqs: 219663.865866 Gnorm:1286672.215538 CPU: 0.012 Cycle: 8 Sum sqs: 84890.011804 Gnorm: 463799.399065 CPU: 0.013 Cycle: 9 Sum sqs: 47946.947470 Gnorm: 667799.274371 CPU: 0.014 Cycle: 10 Sum sqs: 13837.728496 Gnorm: 45366.600831 CPU: 0.015 Cycle: 11 Sum sqs: 13667.832575 Gnorm: 40693.181202 CPU: 0.015 Cycle: 12 Sum sqs: 13553.003313 Gnorm: 90756.215615 CPU: 0.016 Cycle: 13 Sum sqs: 9861.834972 Gnorm: 25387.972232 CPU: 0.017 Cycle: 14 Sum sqs: 7475.026831 Gnorm: 151217.836978 CPU: 0.018 Cycle: 15 Sum sqs: 4376.769477 Gnorm: 47211.256373 CPU: 0.019 Cycle: 16 Sum sqs: 2275.596913 Gnorm: 71691.689738 CPU: 0.020 Cycle: 17 Sum sqs: 1892.808911 Gnorm: 32036.885254 CPU: 0.021 Cycle: 18 Sum sqs: 1190.869931 Gnorm: 19550.170784 CPU: 0.022 Cycle: 19 Sum sqs: 998.839005 Gnorm: 27971.202218 CPU: 0.023 Cycle: 20 Sum sqs: 848.931008 Gnorm: 11515.365641 CPU: 0.024 ** Hessian calculated ** Cycle: 21 Sum sqs: 808.037790 Gnorm: 2667.758617 CPU: 0.025 Cycle: 22 Sum sqs: 805.020257 Gnorm: 2766.623259 CPU: 0.026 Cycle: 23 Sum sqs: 750.209261 Gnorm: 3589.129634 CPU: 0.027 Cycle: 24 Sum sqs: 697.945068 Gnorm: 12839.942450 CPU: 0.028 Cycle: 25 Sum sqs: 642.236193 Gnorm: 21963.001126 CPU: 0.029 Cycle: 26 Sum sqs: 266.787129 Gnorm: 5758.310462 CPU: 0.030 Cycle: 27 Sum sqs: 173.426744 Gnorm: 15601.556404 CPU: 0.031 Cycle: 28 Sum sqs: 102.919069 Gnorm: 14566.639462 CPU: 0.032 Cycle: 29 Sum sqs: 62.710468 Gnorm: 14286.835000 CPU: 0.033 Cycle: 30 Sum sqs: 43.509041 Gnorm: 4835.803382 CPU: 0.034 Cycle: 31 Sum sqs: 37.520891 Gnorm: 1842.259733 CPU: 0.034 Cycle: 32 Sum sqs: 37.307795 Gnorm: 139.580908 CPU: 0.035 Cycle: 33 Sum sqs: 37.298266 Gnorm: 191.276180 CPU: 0.036 Cycle: 34 Sum sqs: 37.198287 Gnorm: 273.753613 CPU: 0.037 Cycle: 35 Sum sqs: 15.319897 Gnorm: 7919.819481 CPU: 0.038 Cycle: 36 Sum sqs: 2.641533 Gnorm: 3122.219240 CPU: 0.039 Cycle: 37 Sum sqs: 1.636499 Gnorm: 5104.480548 CPU: 0.040 Cycle: 38 Sum sqs: 0.624048 Gnorm: 588.298229 CPU: 0.041 Cycle: 39 Sum sqs: 0.514149 Gnorm: 1018.568659 CPU: 0.041 Cycle: 40 Sum sqs: 0.041708 Gnorm: 754.089634 CPU: 0.042 ** Hessian calculated ** Cycle: 41 Sum sqs: 0.020722 Gnorm: 16.822291 CPU: 0.043 Cycle: 42 Sum sqs: 0.019994 Gnorm: 16.610371 CPU: 0.044 Cycle: 43 Sum sqs: 0.019138 Gnorm: 16.776030 CPU: 0.045 Cycle: 44 Sum sqs: 0.013416 Gnorm: 315.067936 CPU: 0.046 Cycle: 45 Sum sqs: 0.000522 Gnorm: 0.350568 CPU: 0.047 Cycle: 46 Sum sqs: 0.000516 Gnorm: 0.015279 CPU: 0.047 **** Fit completed successfully **** Final sum of squares = 0.000516 Final gradient norm = 0.015279 Final values of parameters : -------------------------------------------------------------------------------- Parameter No. Parameter Parameter Parameter Type Species Original Final -------------------------------------------------------------------------------- 1 5.930000 53.192993 Harmonic k2 2 1.012000 0.961133 Harmonic r0 3 33.261360 4.130808 Three-body cnst 1 4 113.240000 105.676500 Three-body angl 1 -------------------------------------------------------------------------------- Final values of numerical parameter gradients : -------------------------------------------------------------------------------- Parameter No. Parameter Gradient Parameter Type Species -------------------------------------------------------------------------------- 1 -0.000588 Harmonic k2 2 0.009627 Harmonic r0 3 -0.011849 Three-body cnst 1 4 0.000140 Three-body angl 1 -------------------------------------------------------------------------------- Final values of residuals : -------------------------------------------------------------------------------- Observable no. Type Observable Calculated Residual Error(%) -------------------------------------------------------------------------------- 1 Mode 1609.54000 1609.54012 0.00000 0.000 2 Mode 3871.90000 3871.89998 0.00000 -0.000 3 Derivative 0.00000 -0.01261 0.00016 4 Derivative 0.00000 0.00000 0.00000 5 Derivative 0.00000 -0.00955 0.00009 6 Derivative 0.00000 -0.01299 0.00017 7 Derivative 0.00000 0.00000 0.00000 8 Derivative 0.00000 0.00986 0.00010 -------------------------------------------------------------------------------- Comparison of initial and final observables : -------------------------------------------------------------------------------- Observable no. Type Observable Initial Final -------------------------------------------------------------------------------- 1 Mode 0.9796 1609.54000 4559.06217 1609.54012 2 Mode 0.9842 3871.90000 1257.59601 3871.89998 3 Derivative 0.00000 2.99493 -0.01261 4 Derivative 0.00000 0.00000 0.00000 5 Derivative 0.00000 -3.45160 -0.00955 6 Derivative 0.00000 -2.99666 -0.01299 7 Derivative 0.00000 0.00000 0.00000 8 Derivative 0.00000 -3.45421 0.00986 -------------------------------------------------------------------------------- Maximum range for interatomic potentials = 100000.000000 Angstroms Intramolecular potentials : -------------------------------------------------------------------------------- Atom Types Potential Parameter Value Units Cutoffs(Ang) 1 2 Min / Max -------------------------------------------------------------------------------- H c O c Harmonic Harmonic k2 53.192993 eV*Ang^-2 0.000 1 Bond Harmonic r0 0.96113292 Ang Harmonic k3 0.0000000 eV*Ang^-3 Harmonic k4 0.0000000 eV*Ang^-4 -------------------------------------------------------------------------------- Intramolecular Three-body potentials : -------------------------------------------------------------------------------- Atoms Potential Parameter Value Units Cutoffs(Ang) 1 / 2 / 3 Min / Max -------------------------------------------------------------------------------- O core Harmonic Three-body cnst 4.1308075 eV*rad^-2 0.000 1 Bond H core Three-body angl 105.67650 degrees 0.000 1 Bond H core Three-body k4 0.0000000 eV*rad^-4 0.000 1 Bond Three-body k3 0.0000000 eV*rad^-3 -------------------------------------------------------------------------------- Total time to end of fitting = 0.0478 seconds ******************************************************************************** * Output for configuration 1 * ******************************************************************************** Components of energy : -------------------------------------------------------------------------------- Interatomic potentials = 0.00000485 eV Three-body potentials = 0.00000000 eV Monopole - monopole (real) = 0.00000000 eV -------------------------------------------------------------------------------- Total lattice energy = 0.00000485 eV -------------------------------------------------------------------------------- Total lattice energy = 0.0005 kJ/mol -------------------------------------------------------------------------------- Peak dynamic memory used = 1.76 MB Timing analysis for GULP : -------------------------------------------------------------------------------- Task / Subroutine Time (Seconds) -------------------------------------------------------------------------------- Calculation of real space energy and derivatives 0.0037 Calculation of three-body energy and derivatives 0.0038 Calculation of molecules and connectivity 0.0027 Calculation of phonons 0.0102 Sum of squares for fitting 0.0088 Global summation overhead 0.0005 -------------------------------------------------------------------------------- Total CPU time 0.0479 -------------------------------------------------------------------------------- Dump file written as example48.res Job Finished at 15:39.12 28th July 2019