.. _libnnp: The libnnp core library ======================= .. warning:: Documentation under construction... The ``libnnp`` library provides all the basic ingredients for HDNNP generation or application. For instance, it contains classes for symmetry functions, a neural network class and data storage classes. Furthermore, a top-level class (nnp::Mode) combines all these building blocks to form a working HDNNP setup. Most of the provided tools and the :ref:`LAMMPS interface ` make use of this Mode class and its setup methods. Consequently, the screen and log output will often look similar. This page will walk you through the library output as produced by the :ref:`nnp-predict` example for RPBE-D3 water (see ``examples/nnp-predict/H2O_RPBE-D3`` directory). The initial output section (corresponding to :func:`nnp::Mode::initialize`) is simply stating the current version, git branch and commit ID (if available). If the library was compiled with OpenMP support, the number of used threads is also provided (see :ref:`Parallelization `). .. code-block:: none ******************************************************************************* NNP LIBRARY v2.0.0 ------------------ Git branch : master Git revision: 7b42366 (7b423664b02ff4e4979301b4a136ac3221f46be2) Number of OpenMP threads: 2 ******************************************************************************* The next section (:func:`nnp::Mode::loadSettingsFile`) names which settings file is used and how many keywords (see :ref:`Keywords `) were found. If problems (unknown or multiply defined keywords) occur, warnings will be issued in this section. .. code-block:: none *** SETUP: SETTINGS FILE ****************************************************** Settings file name: input.nn Read 167 lines. Found 102 lines with keywords. ******************************************************************************* If data set normalization is used (see the corresponding tool :ref:`nnp-norm` and :ref:`here `) this section lists the required quantities to convert to normalized (internal) units. .. code-block:: none *** SETUP: NORMALIZATION ****************************************************** Data set normalization is used. Mean energy per atom : -2.5521343547039809E+01 Conversion factor energy : 2.4265748255366972E+02 Conversion factor length : 5.8038448995319847E+00 ******************************************************************************* .. code-block:: none *** SETUP: ELEMENT MAP ******************************************************** Number of element strings found: 2 Element 0: H ( 1) Element 1: O ( 8) ******************************************************************************* .. code-block:: none *** SETUP: ELEMENTS *********************************************************** Number of elements is consistent: 2 Atomic energy offsets per element: Element 0: 0.00000000E+00 Element 1: 0.00000000E+00 Energy offsets are automatically subtracted from reference energies. ******************************************************************************* .. code-block:: none *** SETUP: CUTOFF FUNCTIONS *************************************************** Parameter alpha for inner cutoff: 0.000000 Inner cutoff = Symmetry function cutoff * alpha Equal cutoff function type for all symmetry functions: CutoffFunction::CT_TANHU (2) f(r) = tanh^3(1 - r/rc) ******************************************************************************* .. code-block:: none *** SETUP: SYMMETRY FUNCTIONS ************************************************* Abbreviations: -------------- ind .... Symmetry function index. ec ..... Central atom element. ty ..... Symmetry function type. e1 ..... Neighbor 1 element. e2 ..... Neighbor 2 element. eta .... Gaussian width eta. rs ..... Shift distance of Gaussian. la ..... Angle prefactor lambda. zeta ... Angle term exponent zeta. rc ..... Cutoff radius. ct ..... Cutoff type. ca ..... Cutoff alpha. ln ..... Line number in settings file. Short range atomic symmetry functions element H : ------------------------------------------------------------------------------- ind ec ty e1 e2 eta rs la zeta rc ct ca ln ------------------------------------------------------------------------------- 1 H 2 H 1.000E-03 0.000E+00 1.200E+01 2 0.00 98 2 H 2 O 1.000E-03 0.000E+00 1.200E+01 2 0.00 108 3 H 2 H 1.000E-02 0.000E+00 1.200E+01 2 0.00 99 4 H 2 O 1.000E-02 0.000E+00 1.200E+01 2 0.00 109 5 H 2 H 3.000E-02 0.000E+00 1.200E+01 2 0.00 100 6 H 2 O 3.000E-02 0.000E+00 1.200E+01 2 0.00 110 7 H 2 H 6.000E-02 0.000E+00 1.200E+01 2 0.00 101 8 H 2 O 6.000E-02 0.000E+00 1.200E+01 2 0.00 111 9 H 2 O 1.500E-01 9.000E-01 1.200E+01 2 0.00 112 10 H 2 H 1.500E-01 1.900E+00 1.200E+01 2 0.00 102 11 H 2 O 3.000E-01 9.000E-01 1.200E+01 2 0.00 113 12 H 2 H 3.000E-01 1.900E+00 1.200E+01 2 0.00 103 13 H 2 O 6.000E-01 9.000E-01 1.200E+01 2 0.00 114 14 H 2 H 6.000E-01 1.900E+00 1.200E+01 2 0.00 104 15 H 2 O 1.500E+00 9.000E-01 1.200E+01 2 0.00 115 16 H 2 H 1.500E+00 1.900E+00 1.200E+01 2 0.00 105 17 H 3 O O 1.000E-03 0.000E+00 -1 4.0 1.200E+01 2 0.00 162 18 H 3 O O 1.000E-03 0.000E+00 1 4.0 1.200E+01 2 0.00 161 19 H 3 H O 1.000E-02 0.000E+00 -1 4.0 1.200E+01 2 0.00 152 20 H 3 H O 1.000E-02 0.000E+00 1 4.0 1.200E+01 2 0.00 150 21 H 3 H O 3.000E-02 0.000E+00 -1 1.0 1.200E+01 2 0.00 147 22 H 3 O O 3.000E-02 0.000E+00 -1 1.0 1.200E+01 2 0.00 160 23 H 3 H O 3.000E-02 0.000E+00 1 1.0 1.200E+01 2 0.00 145 24 H 3 O O 3.000E-02 0.000E+00 1 1.0 1.200E+01 2 0.00 159 25 H 3 H O 7.000E-02 0.000E+00 -1 1.0 1.200E+01 2 0.00 142 26 H 3 H O 7.000E-02 0.000E+00 1 1.0 1.200E+01 2 0.00 140 27 H 3 H O 2.000E-01 0.000E+00 1 1.0 1.200E+01 2 0.00 137 ------------------------------------------------------------------------------- Short range atomic symmetry functions element O : ------------------------------------------------------------------------------- ind ec ty e1 e2 eta rs la zeta rc ct ca ln ------------------------------------------------------------------------------- 1 O 2 H 1.000E-03 0.000E+00 1.200E+01 2 0.00 117 2 O 2 O 1.000E-03 0.000E+00 1.200E+01 2 0.00 127 3 O 2 H 1.000E-02 0.000E+00 1.200E+01 2 0.00 118 4 O 2 O 1.000E-02 0.000E+00 1.200E+01 2 0.00 128 5 O 2 H 3.000E-02 0.000E+00 1.200E+01 2 0.00 119 6 O 2 O 3.000E-02 0.000E+00 1.200E+01 2 0.00 129 7 O 2 H 6.000E-02 0.000E+00 1.200E+01 2 0.00 120 8 O 2 O 6.000E-02 0.000E+00 1.200E+01 2 0.00 130 9 O 2 H 1.500E-01 9.000E-01 1.200E+01 2 0.00 121 10 O 2 O 1.500E-01 4.000E+00 1.200E+01 2 0.00 131 11 O 2 H 3.000E-01 9.000E-01 1.200E+01 2 0.00 122 12 O 2 O 3.000E-01 4.000E+00 1.200E+01 2 0.00 132 13 O 2 H 6.000E-01 9.000E-01 1.200E+01 2 0.00 123 14 O 2 O 6.000E-01 4.000E+00 1.200E+01 2 0.00 133 15 O 2 H 1.500E+00 9.000E-01 1.200E+01 2 0.00 124 16 O 2 O 1.500E+00 4.000E+00 1.200E+01 2 0.00 134 17 O 3 H O 1.000E-03 0.000E+00 -1 4.0 1.200E+01 2 0.00 157 18 O 3 O O 1.000E-03 0.000E+00 -1 4.0 1.200E+01 2 0.00 167 19 O 3 H O 1.000E-03 0.000E+00 1 4.0 1.200E+01 2 0.00 156 20 O 3 O O 1.000E-03 0.000E+00 1 4.0 1.200E+01 2 0.00 166 21 O 3 H H 1.000E-02 0.000E+00 -1 4.0 1.200E+01 2 0.00 151 22 O 3 H H 1.000E-02 0.000E+00 1 4.0 1.200E+01 2 0.00 149 23 O 3 H H 3.000E-02 0.000E+00 -1 1.0 1.200E+01 2 0.00 146 24 O 3 H O 3.000E-02 0.000E+00 -1 1.0 1.200E+01 2 0.00 155 25 O 3 O O 3.000E-02 0.000E+00 -1 1.0 1.200E+01 2 0.00 165 26 O 3 H H 3.000E-02 0.000E+00 1 1.0 1.200E+01 2 0.00 144 27 O 3 H O 3.000E-02 0.000E+00 1 1.0 1.200E+01 2 0.00 154 28 O 3 O O 3.000E-02 0.000E+00 1 1.0 1.200E+01 2 0.00 164 29 O 3 H H 7.000E-02 0.000E+00 -1 1.0 1.200E+01 2 0.00 141 30 O 3 H H 7.000E-02 0.000E+00 1 1.0 1.200E+01 2 0.00 139 ------------------------------------------------------------------------------- Minimum cutoff radius for element H: 12.000000 Minimum cutoff radius for element O: 12.000000 Maximum cutoff radius (global) : 12.000000 ******************************************************************************* .. code-block:: none *** SETUP: SYMMETRY FUNCTION GROUPS ******************************************* Abbreviations: -------------- ind .... Symmetry function group index. ec ..... Central atom element. ty ..... Symmetry function type. e1 ..... Neighbor 1 element. e2 ..... Neighbor 2 element. eta .... Gaussian width eta. rs ..... Shift distance of Gaussian. la ..... Angle prefactor lambda. zeta ... Angle term exponent zeta. rc ..... Cutoff radius. ct ..... Cutoff type. ca ..... Cutoff alpha. ln ..... Line number in settings file. mi ..... Member index. sfi .... Symmetry function index. e ...... Recalculate exponential term. Short range atomic symmetry function groups element H : ------------------------------------------------------------------------------- ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e ------------------------------------------------------------------------------- 1 H 2 H * * 1.200E+01 2 0.00 * * * - - - - 1.000E-03 0.000E+00 - - - 97 1 1 - - - - 1.000E-02 0.000E+00 - - - 98 2 3 - - - - 3.000E-02 0.000E+00 - - - 99 3 5 - - - - 6.000E-02 0.000E+00 - - - 100 4 7 - - - - 1.500E-01 1.900E+00 - - - 101 5 10 - - - - 3.000E-01 1.900E+00 - - - 102 6 12 - - - - 6.000E-01 1.900E+00 - - - 103 7 14 - - - - 1.500E+00 1.900E+00 - - - 104 8 16 2 H 2 O * * 1.200E+01 2 0.00 * * * - - - - 1.000E-03 0.000E+00 - - - 107 1 2 - - - - 1.000E-02 0.000E+00 - - - 108 2 4 - - - - 3.000E-02 0.000E+00 - - - 109 3 6 - - - - 6.000E-02 0.000E+00 - - - 110 4 8 - - - - 1.500E-01 9.000E-01 - - - 111 5 9 - - - - 3.000E-01 9.000E-01 - - - 112 6 11 - - - - 6.000E-01 9.000E-01 - - - 113 7 13 - - - - 1.500E+00 9.000E-01 - - - 114 8 15 3 H 3 H O * * * * 1.200E+01 2 0.00 * * * * - - - - - 1.000E-02 0.000E+00 -1 4.0 - - - 151 1 19 1 - - - - - 1.000E-02 0.000E+00 1 4.0 - - - 149 2 20 0 - - - - - 3.000E-02 0.000E+00 -1 1.0 - - - 146 3 21 1 - - - - - 3.000E-02 0.000E+00 1 1.0 - - - 144 4 23 0 - - - - - 7.000E-02 0.000E+00 -1 1.0 - - - 141 5 25 1 - - - - - 7.000E-02 0.000E+00 1 1.0 - - - 139 6 26 0 - - - - - 2.000E-01 0.000E+00 1 1.0 - - - 136 7 27 1 4 H 3 O O * * * * 1.200E+01 2 0.00 * * * * - - - - - 1.000E-03 0.000E+00 -1 4.0 - - - 161 1 17 1 - - - - - 1.000E-03 0.000E+00 1 4.0 - - - 160 2 18 0 - - - - - 3.000E-02 0.000E+00 -1 1.0 - - - 159 3 22 1 - - - - - 3.000E-02 0.000E+00 1 1.0 - - - 158 4 24 0 ------------------------------------------------------------------------------- Short range atomic symmetry function groups element O : ------------------------------------------------------------------------------- ind ec ty e1 e2 eta rs la zeta rc ct ca ln mi sfi e ------------------------------------------------------------------------------- 1 O 2 H * * 1.200E+01 2 0.00 * * * - - - - 1.000E-03 0.000E+00 - - - 116 1 1 - - - - 1.000E-02 0.000E+00 - - - 117 2 3 - - - - 3.000E-02 0.000E+00 - - - 118 3 5 - - - - 6.000E-02 0.000E+00 - - - 119 4 7 - - - - 1.500E-01 9.000E-01 - - - 120 5 9 - - - - 3.000E-01 9.000E-01 - - - 121 6 11 - - - - 6.000E-01 9.000E-01 - - - 122 7 13 - - - - 1.500E+00 9.000E-01 - - - 123 8 15 2 O 2 O * * 1.200E+01 2 0.00 * * * - - - - 1.000E-03 0.000E+00 - - - 126 1 2 - - - - 1.000E-02 0.000E+00 - - - 127 2 4 - - - - 3.000E-02 0.000E+00 - - - 128 3 6 - - - - 6.000E-02 0.000E+00 - - - 129 4 8 - - - - 1.500E-01 4.000E+00 - - - 130 5 10 - - - - 3.000E-01 4.000E+00 - - - 131 6 12 - - - - 6.000E-01 4.000E+00 - - - 132 7 14 - - - - 1.500E+00 4.000E+00 - - - 133 8 16 3 O 3 H H * * * * 1.200E+01 2 0.00 * * * * - - - - - 1.000E-02 0.000E+00 -1 4.0 - - - 150 1 21 1 - - - - - 1.000E-02 0.000E+00 1 4.0 - - - 148 2 22 0 - - - - - 3.000E-02 0.000E+00 -1 1.0 - - - 145 3 23 1 - - - - - 3.000E-02 0.000E+00 1 1.0 - - - 143 4 26 0 - - - - - 7.000E-02 0.000E+00 -1 1.0 - - - 140 5 29 1 - - - - - 7.000E-02 0.000E+00 1 1.0 - - - 138 6 30 0 4 O 3 H O * * * * 1.200E+01 2 0.00 * * * * - - - - - 1.000E-03 0.000E+00 -1 4.0 - - - 156 1 17 1 - - - - - 1.000E-03 0.000E+00 1 4.0 - - - 155 2 19 0 - - - - - 3.000E-02 0.000E+00 -1 1.0 - - - 154 3 24 1 - - - - - 3.000E-02 0.000E+00 1 1.0 - - - 153 4 27 0 5 O 3 O O * * * * 1.200E+01 2 0.00 * * * * - - - - - 1.000E-03 0.000E+00 -1 4.0 - - - 166 1 18 1 - - - - - 1.000E-03 0.000E+00 1 4.0 - - - 165 2 20 0 - - - - - 3.000E-02 0.000E+00 -1 1.0 - - - 164 3 25 1 - - - - - 3.000E-02 0.000E+00 1 1.0 - - - 163 4 28 0 ------------------------------------------------------------------------------- ******************************************************************************* .. code-block:: none *** SETUP: NEURAL NETWORKS **************************************************** Normalize neurons (all elements): 0 ------------------------------------------------------------------------------- Atomic short range NN for element H : Number of weights : 1325 Number of biases : 51 Number of connections: 1376 Architecture 27 25 25 1 ------------------------------------------------------------------------------- 1 G t t l 2 G t t 3 G t t 4 G t t 5 G t t 6 G t t 7 G t t 8 G t t 9 G t t 10 G t t 11 G t t 12 G t t 13 G t t 14 G t t 15 G t t 16 G t t 17 G t t 18 G t t 19 G t t 20 G t t 21 G t t 22 G t t 23 G t t 24 G t t 25 G t t 26 G 27 G ------------------------------------------------------------------------------- Atomic short range NN for element O : Number of weights : 1400 Number of biases : 51 Number of connections: 1451 Architecture 30 25 25 1 ------------------------------------------------------------------------------- 1 G t t l 2 G t t 3 G t t 4 G t t 5 G t t 6 G t t 7 G t t 8 G t t 9 G t t 10 G t t 11 G t t 12 G t t 13 G t t 14 G t t 15 G t t 16 G t t 17 G t t 18 G t t 19 G t t 20 G t t 21 G t t 22 G t t 23 G t t 24 G t t 25 G t t 26 G 27 G 28 G 29 G 30 G ------------------------------------------------------------------------------- ******************************************************************************* .. code-block:: none *** SETUP: SYMMETRY FUNCTION SCALING ****************************************** Equal scaling type for all symmetry functions: Scaling type::ST_SCALECENTER (3) Gs = Smin + (Smax - Smin) * (G - Gmean) / (Gmax - Gmin) Smin = 0.000000 Smax = 1.000000 Symmetry function scaling statistics from file: scaling.data ------------------------------------------------------------------------------- Abbreviations: -------------- ind ..... Symmetry function index. min ..... Minimum symmetry function value. max ..... Maximum symmetry function value. mean .... Mean symmetry function value. sigma ... Standard deviation of symmetry function values. sf ...... Scaling factor for derivatives. Smin .... Desired minimum scaled symmetry function value. Smax .... Desired maximum scaled symmetry function value. t ....... Scaling type. Scaling data for symmetry functions element H : ------------------------------------------------------------------------------- ind min max mean sigma sf Smin Smax t ------------------------------------------------------------------------------- 1 1.09E+00 9.62E+00 2.27E+00 6.79E-01 1.17E-01 0.00 1.00 3 2 7.33E-01 5.00E+00 1.33E+00 3.39E-01 2.34E-01 0.00 1.00 3 3 7.60E-01 7.14E+00 1.65E+00 5.08E-01 1.57E-01 0.00 1.00 3 4 5.48E-01 3.77E+00 1.02E+00 2.54E-01 3.11E-01 0.00 1.00 3 5 4.01E-01 4.15E+00 9.09E-01 2.98E-01 2.67E-01 0.00 1.00 3 6 3.62E-01 2.27E+00 6.49E-01 1.48E-01 5.25E-01 0.00 1.00 3 7 1.89E-01 2.23E+00 4.57E-01 1.60E-01 4.90E-01 0.00 1.00 3 8 2.67E-01 1.32E+00 4.24E-01 8.05E-02 9.49E-01 0.00 1.00 3 9 2.45E-01 9.48E-01 3.62E-01 5.30E-02 1.42E+00 0.00 1.00 3 10 2.22E-01 2.76E+00 5.39E-01 2.01E-01 3.94E-01 0.00 1.00 3 11 1.47E-01 5.56E-01 2.68E-01 2.62E-02 2.45E+00 0.00 1.00 3 12 9.91E-02 1.73E+00 2.96E-01 1.16E-01 6.14E-01 0.00 1.00 3 13 6.51E-02 3.45E-01 1.85E-01 1.97E-02 3.57E+00 0.00 1.00 3 14 3.17E-02 9.13E-01 1.50E-01 5.35E-02 1.13E+00 0.00 1.00 3 15 2.92E-03 2.65E-01 7.65E-02 1.88E-02 3.82E+00 0.00 1.00 3 16 3.21E-04 2.87E-01 4.58E-02 2.33E-02 3.49E+00 0.00 1.00 3 17 2.47E-04 1.38E-01 1.77E-02 9.75E-03 7.23E+00 0.00 1.00 3 18 5.10E-03 5.83E-01 2.39E-02 3.78E-02 1.73E+00 0.00 1.00 3 19 3.23E-04 2.16E-01 1.71E-02 1.40E-02 4.63E+00 0.00 1.00 3 20 4.96E-02 1.69E+00 1.45E-01 1.10E-01 6.11E-01 0.00 1.00 3 21 3.41E-03 3.16E-01 1.84E-02 2.01E-02 3.20E+00 0.00 1.00 3 22 1.31E-04 1.03E-01 6.37E-03 6.61E-03 9.76E+00 0.00 1.00 3 23 3.38E-02 9.16E-01 8.13E-02 5.79E-02 1.13E+00 0.00 1.00 3 24 4.17E-04 1.58E-01 4.66E-03 9.86E-03 6.35E+00 0.00 1.00 3 25 7.35E-04 5.92E-02 3.70E-03 3.31E-03 1.71E+01 0.00 1.00 3 26 8.98E-03 1.94E-01 2.41E-02 1.10E-02 5.40E+00 0.00 1.00 3 27 2.12E-04 8.78E-03 2.06E-03 5.88E-04 1.17E+02 0.00 1.00 3 ------------------------------------------------------------------------------- Scaling data for symmetry functions element O : ------------------------------------------------------------------------------- ind min max mean sigma sf Smin Smax t ------------------------------------------------------------------------------- 1 1.51E+00 1.00E+01 2.65E+00 6.78E-01 1.18E-01 0.00 1.00 3 2 4.44E-01 4.62E+00 9.66E-01 3.37E-01 2.39E-01 0.00 1.00 3 3 1.19E+00 7.53E+00 2.03E+00 5.06E-01 1.58E-01 0.00 1.00 3 4 2.76E-01 3.39E+00 6.59E-01 2.50E-01 3.21E-01 0.00 1.00 3 5 8.06E-01 4.54E+00 1.30E+00 2.94E-01 2.68E-01 0.00 1.00 3 6 1.05E-01 1.89E+00 3.07E-01 1.42E-01 5.60E-01 0.00 1.00 3 7 5.69E-01 2.62E+00 8.48E-01 1.57E-01 4.89E-01 0.00 1.00 3 8 2.33E-02 9.36E-01 1.11E-01 6.98E-02 1.10E+00 0.00 1.00 3 9 5.14E-01 1.85E+00 7.25E-01 9.80E-02 7.46E-01 0.00 1.00 3 10 1.11E-01 2.91E+00 4.75E-01 2.34E-01 3.57E-01 0.00 1.00 3 11 3.53E-01 1.07E+00 5.35E-01 4.52E-02 1.39E+00 0.00 1.00 3 12 3.04E-02 2.53E+00 3.17E-01 2.10E-01 4.00E-01 0.00 1.00 3 13 1.60E-01 6.63E-01 3.70E-01 3.08E-02 1.99E+00 0.00 1.00 3 14 2.78E-03 2.30E+00 1.77E-01 1.86E-01 4.35E-01 0.00 1.00 3 15 9.56E-03 3.91E-01 1.53E-01 2.79E-02 2.62E+00 0.00 1.00 3 16 3.75E-06 2.04E+00 5.41E-02 1.43E-01 4.91E-01 0.00 1.00 3 17 2.47E-03 3.43E-01 1.67E-02 2.19E-02 2.93E+00 0.00 1.00 3 18 1.74E-05 5.63E-02 9.55E-04 3.36E-03 1.78E+01 0.00 1.00 3 19 5.48E-02 3.02E+00 2.04E-01 2.01E-01 3.37E-01 0.00 1.00 3 20 1.38E-03 4.99E-01 1.28E-02 3.18E-02 2.01E+00 0.00 1.00 3 21 6.69E-03 2.67E-01 3.09E-02 1.71E-02 3.84E+00 0.00 1.00 3 22 1.70E-02 1.42E+00 7.63E-02 9.29E-02 7.14E-01 0.00 1.00 3 23 1.98E-02 4.08E-01 4.88E-02 2.55E-02 2.58E+00 0.00 1.00 3 24 5.28E-04 2.33E-01 7.21E-03 1.45E-02 4.30E+00 0.00 1.00 3 25 1.11E-05 3.53E-02 4.25E-04 2.05E-03 2.83E+01 0.00 1.00 3 26 1.60E-02 8.22E-01 5.08E-02 5.28E-02 1.24E+00 0.00 1.00 3 27 3.99E-03 7.86E-01 3.69E-02 5.05E-02 1.28E+00 0.00 1.00 3 28 4.05E-05 9.84E-02 1.21E-03 5.79E-03 1.02E+01 0.00 1.00 3 29 6.04E-03 9.93E-02 1.62E-02 5.52E-03 1.07E+01 0.00 1.00 3 30 2.96E-03 1.55E-01 1.16E-02 8.94E-03 6.59E+00 0.00 1.00 3 ------------------------------------------------------------------------------- ******************************************************************************* .. code-block:: none *** SETUP: NEURAL NETWORK WEIGHTS ********************************************* Weight file name format: weights.%03zu.data Weight file for element H: weights.001.data Weight file for element O: weights.008.data ******************************************************************************* .. code-block:: none *** SETUP: SYMMETRY FUNCTION STATISTICS *************************************** Equal symmetry function statistics for all elements. Collect min/max/mean/sigma : 0 Collect extrapolation warnings : 0 Write extrapolation warnings immediately to stderr: 1 Halt on any extrapolation warning : 0 *******************************************************************************