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 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 nnp-predict example for RPBE-D3 water (see
examples/nnp-predict/H2O_RPBE-D3 directory).
The initial output section (corresponding to 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 Parallelization).
*******************************************************************************
NNP LIBRARY v2.0.0
------------------
Git branch : master
Git revision: 7b42366 (7b423664b02ff4e4979301b4a136ac3221f46be2)
Number of OpenMP threads: 2
*******************************************************************************
The next section (nnp::Mode::loadSettingsFile()) names which settings file is
used and how many keywords (see Keywords) were found. If
problems (unknown or multiply defined keywords) occur, warnings will be issued
in this section.
*** 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 nnp-norm and here) this section lists the required quantities to convert to normalized (internal) units.
*** 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
*******************************************************************************
*** SETUP: ELEMENT MAP ********************************************************
Number of element strings found: 2
Element 0: H ( 1)
Element 1: O ( 8)
*******************************************************************************
*** 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.
*******************************************************************************
*** 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)
*******************************************************************************
*** 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
*******************************************************************************
*** 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
-------------------------------------------------------------------------------
*******************************************************************************
*** 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
-------------------------------------------------------------------------------
*******************************************************************************
*** 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
-------------------------------------------------------------------------------
*******************************************************************************
*** 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
*******************************************************************************
*** 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
*******************************************************************************