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HOTFIX: Fix typos in published_params.liqC.2+3b.cubic.txt #76

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HOTFIX: Fix typos in published_params.liqC.2+3b.cubic.txt #76

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260 changes: 134 additions & 126 deletions serial_interface/tests/force_fields/published_params.liqC.2+3b.cubic.txt
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Original file line number Diff line number Diff line change
Expand Up @@ -5,6 +5,14 @@
! WARNING: This force field is only intended for liquid carbon from 5000 and 2.43 gcc
! WARNING: This force field comes with no guarantees
!
! Date 2017-04-20
!
! Number of columns = 42
! Number of rows = 19968
! RMS force error = 26.386221144
! max variable = 14555.2621494
!

USECOUL: false
FITCOUL: false
USEPOVR: false
Expand All @@ -26,7 +34,7 @@ ATOM PAIRS: 1

FCUT TYPE: CUBIC

PAIR CHEBYSHEV PENALTY DIST: 0.1
PAIR CHEBYSHEV PENALTY DIST: 0.10
PAIR CHEBYSHEV PENALTY SCALING: 1E4

ATOM PAIR TRIPLETS: 1
Expand All @@ -35,138 +43,138 @@ PAIR CHEBYSHEV PARAMS

PAIRTYPE PARAMS: 0 C C

0 -193.326134994944
1 148.498863658217
2 214.455184418575
3 -164.061084959493
4 102.566511788509
5 -37.147779951753
6 19.573812201308
7 -12.076253670189
8 5.628047688573
9 -0.895311473712
10 -0.119863027670
11 0.731250078111
0 -193.32613499494448
1 148.49886365821709
2 214.45518441857513
3 -164.06108495949388
4 102.56651178850956
5 -37.147779951753215
6 19.573812201308275
7 -12.076253670188912
8 5.6280476885734068
9 -0.89531147371245368
10 -0.11986302767044243
11 0.7312500781107083

TRIPLET CHEBYSHEV PARAMS

TRIPLETTYPE PARAMS:
INDEX: 0 ATOMS: C C C
PAIRS: CC CC CC UNIQUE: 30 TOTAL: 112
index | powers | equiv index | param index | parameter
----------------------------------------------------------------------------
0 0 1 1 0 0 8138.7153729519900
1 0 1 2 1 1 -14839.6206155776000
2 0 1 3 2 2 -231.1738029632030
3 0 1 4 3 3 1501.6320071280000
4 0 2 1 1 1 -14839.6206155776000
5 0 2 2 5 4 6313.7884758194000
6 0 2 3 6 5 -16032.4079317923000
7 0 2 4 7 6 4864.2158256774200
8 0 3 1 2 2 -231.1738029632030
9 0 3 2 6 5 -16032.4079317923000
10 0 3 3 10 7 10056.5429972544000
11 0 3 4 11 8 -8178.1774141674400
12 0 4 1 3 3 1501.6320071280000
13 0 4 2 7 6 4864.2158256774200
14 0 4 3 11 8 -8178.1774141674400
15 0 4 4 15 9 409.8224562574690
16 1 0 1 0 0 8138.7153729519900
17 1 0 2 1 1 -14839.6206155776000
18 1 0 3 2 2 -231.1738029632030
19 1 0 4 3 3 1501.6320071280000
20 1 1 0 0 0 8138.7153729519900
21 1 1 1 21 10 -3189.0620555796000
22 1 1 2 22 11 -9786.4761744845000
23 1 1 3 23 12 10338.346699892100
24 1 1 4 24 13 -5248.8534337189600
25 1 2 0 1 1 -14839.6206155776000
26 1 2 1 22 11 -9786.4761744845000
27 1 2 2 27 14 10875.8884522321000
28 1 2 3 28 15 139.6270901323080
29 1 2 4 29 16 -462.5724590061150
30 1 3 0 2 2 -231.1738029632030
31 1 3 1 23 12 10338.346699892100
32 1 3 2 28 15 139.6270901323080
33 1 3 3 33 17 -3980.6744914911900
34 1 3 4 34 18 8016.0845776238000
35 1 4 0 3 3 1501.6320071280000
36 1 4 1 24 13 -5248.8534337189600
37 1 4 2 29 16 -462.5724590061150
38 1 4 3 34 18 8016.0845776238000
39 1 4 4 39 19 463.5663547885580
40 2 0 1 1 1 -14839.6206155776000
41 2 0 2 5 4 6313.7884758194000
42 2 0 3 6 5 -16032.4079317923000
43 2 0 4 7 6 4864.2158256774200
44 2 1 0 1 1 -14839.6206155776000
45 2 1 1 22 11 -9786.4761744845000
46 2 1 2 27 14 10875.8884522321000
47 2 1 3 28 15 139.6270901323080
48 2 1 4 29 16 -462.5724590061150
49 2 2 0 5 4 6313.7884758194000
50 2 2 1 27 14 10875.8884522321000
51 2 2 2 51 20 -28355.0456118214000
52 2 2 3 52 21 -15378.3385469471000
53 2 2 4 53 22 6038.2311840050700
54 2 3 0 6 5 -16032.4079317923000
55 2 3 1 28 15 139.6270901323080
56 2 3 2 52 21 -15378.3385469471000
57 2 3 3 57 23 14555.2621494198000
58 2 3 4 58 24 -12866.0516634516000
59 2 4 0 7 6 4864.2158256774200
60 2 4 1 29 16 -462.5724590061150
61 2 4 2 53 22 6038.2311840050700
62 2 4 3 58 24 -12866.0516634516000
63 2 4 4 63 25 1118.5039064606600
64 3 0 1 2 2 -231.1738029632030
65 3 0 2 6 5 -16032.4079317923000
66 3 0 3 10 7 10056.5429972544000
67 3 0 4 11 8 -8178.1774141674400
68 3 1 0 2 2 -231.1738029632030
69 3 1 1 23 12 10338.346699892100
70 3 1 2 28 15 139.6270901323080
71 3 1 3 33 17 -3980.6744914911900
72 3 1 4 34 18 8016.0845776238000
73 3 2 0 6 5 -16032.4079317923000
74 3 2 1 28 15 139.6270901323080
75 3 2 2 52 21 -15378.3385469471000
76 3 2 3 57 23 14555.2621494198000
77 3 2 4 58 24 -12866.0516634516000
78 3 3 0 10 7 10056.5429972544000
79 3 3 1 33 17 -3980.6744914911900
80 3 3 2 57 23 14555.2621494198000
81 3 3 3 81 26 -10476.1197079816000
82 3 3 4 82 27 12183.60551036930000
83 3 4 0 11 8 -8178.1774141674400
84 3 4 1 34 18 8016.0845776238000
85 3 4 2 58 24 -12866.0516634516000
86 3 4 3 82 27 12183.60551036930000
87 3 4 4 87 28 -7671.98323239133000
88 4 0 1 3 3 1501.6320071280000
89 4 0 2 7 6 4864.2158256774200
90 4 0 3 11 8 -8178.1774141674400
91 4 0 4 15 9 409.8224562574690
92 4 1 0 3 3 1501.6320071280000
93 4 1 1 24 13 -5248.8534337189600
94 4 1 2 29 16 -462.5724590061150
95 4 1 3 34 18 8016.0845776238000
96 4 1 4 39 19 463.5663547885580
97 4 2 0 7 6 4864.2158256774200
98 4 2 1 29 16 -462.5724590061150
99 4 2 2 53 22 6038.2311840050700
100 4 2 3 58 24 -12866.0516634516000
101 4 2 4 63 25 1118.5039064606600
102 4 3 0 11 8 -8178.1774141674400
103 4 3 1 34 18 8016.0845776238000
104 4 3 2 58 24 -12866.0516634516000
105 4 3 3 82 27 12183.60551036930000
106 4 3 4 87 28 -7671.98323239133000
107 4 4 0 15 9 409.8224562574690
108 4 4 1 39 19 463.5663547885580
109 4 4 2 63 25 1118.5039064606600
110 4 4 3 87 28 -7671.98323239133000
111 4 4 4 111 29 365.47119592756700
0 0 1 1 0 0 8138.7153729519996
1 0 1 2 1 1 -14839.62061557766
2 0 1 3 2 2 -231.1738029632038
3 0 1 4 3 3 1501.6320071280034
4 0 2 1 1 1 -14839.62061557766
5 0 2 2 5 4 6313.788475819405
6 0 2 3 6 5 -16032.407931792393
7 0 2 4 7 6 4864.2158256774228
8 0 3 1 2 2 -231.1738029632038
9 0 3 2 6 5 -16032.407931792393
10 0 3 3 10 7 10056.542997254441
11 0 3 4 11 8 -8178.177414167445
12 0 4 1 3 3 1501.6320071280034
13 0 4 2 7 6 4864.2158256774228
14 0 4 3 11 8 -8178.177414167445
15 0 4 4 15 9 409.82245625746918
16 1 0 1 0 0 8138.7153729519996
17 1 0 2 1 1 -14839.62061557766
18 1 0 3 2 2 -231.1738029632038
19 1 0 4 3 3 1501.6320071280034
20 1 1 0 0 0 8138.7153729519996
21 1 1 1 21 10 -3189.0620555796022
22 1 1 2 22 11 -9786.4761744845091
23 1 1 3 23 12 10338.346699892114
24 1 1 4 24 13 -5248.8534337189631
25 1 2 0 1 1 -14839.62061557766
26 1 2 1 22 11 -9786.4761744845091
27 1 2 2 27 14 10875.88845223218
28 1 2 3 28 15 139.62709013230869
29 1 2 4 29 16 -462.57245900611588
30 1 3 0 2 2 -231.1738029632038
31 1 3 1 23 12 10338.346699892114
32 1 3 2 28 15 139.62709013230869
33 1 3 3 33 17 -3980.6744914911942
34 1 3 4 34 18 8016.0845776238039
35 1 4 0 3 3 1501.6320071280034
36 1 4 1 24 13 -5248.8534337189631
37 1 4 2 29 16 -462.57245900611588
38 1 4 3 34 18 8016.0845776238039
39 1 4 4 39 19 463.56635478855878
40 2 0 1 1 1 -14839.62061557766
41 2 0 2 5 4 6313.788475819405
42 2 0 3 6 5 -16032.407931792393
43 2 0 4 7 6 4864.2158256774228
44 2 1 0 1 1 -14839.62061557766
45 2 1 1 22 11 -9786.4761744845091
46 2 1 2 27 14 10875.88845223218
47 2 1 3 28 15 139.62709013230869
48 2 1 4 29 16 -462.57245900611588
49 2 2 0 5 4 6313.788475819405
50 2 2 1 27 14 10875.88845223218
51 2 2 2 51 20 -28355.045611821457
52 2 2 3 52 21 -15378.338546947198
53 2 2 4 53 22 6038.2311840050706
54 2 3 0 6 5 -16032.407931792393
55 2 3 1 28 15 139.62709013230869
56 2 3 2 52 21 -15378.338546947198
57 2 3 3 57 23 14555.262149419883
58 2 3 4 58 24 -12866.051663451693
59 2 4 0 7 6 4864.2158256774228
60 2 4 1 29 16 -462.57245900611588
61 2 4 2 53 22 6038.2311840050706
62 2 4 3 58 24 -12866.051663451693
63 2 4 4 63 25 1118.5039064606626
64 3 0 1 2 2 -231.1738029632038
65 3 0 2 6 5 -16032.407931792393
66 3 0 3 10 7 10056.542997254441
67 3 0 4 11 8 -8178.177414167445
68 3 1 0 2 2 -231.1738029632038
69 3 1 1 23 12 10338.346699892114
70 3 1 2 28 15 139.62709013230869
71 3 1 3 33 17 -3980.6744914911942
72 3 1 4 34 18 8016.0845776238039
73 3 2 0 6 5 -16032.407931792393
74 3 2 1 28 15 139.62709013230869
75 3 2 2 52 21 -15378.338546947198
76 3 2 3 57 23 14555.262149419883
77 3 2 4 58 24 -12866.051663451693
78 3 3 0 10 7 10056.542997254441
79 3 3 1 33 17 -3980.6744914911942
80 3 3 2 57 23 14555.262149419883
81 3 3 3 81 26 -10476.119707981632
82 3 3 4 82 27 10582.627943318761
83 3 4 0 11 8 -8178.177414167445
84 3 4 1 34 18 8016.0845776238039
85 3 4 2 58 24 -12866.051663451693
86 3 4 3 82 27 10582.627943318761
87 3 4 4 87 28 -4625.3887485399482
88 4 0 1 3 3 1501.6320071280034
89 4 0 2 7 6 4864.2158256774228
90 4 0 3 11 8 -8178.177414167445
91 4 0 4 15 9 409.82245625746918
92 4 1 0 3 3 1501.6320071280034
93 4 1 1 24 13 -5248.8534337189631
94 4 1 2 29 16 -462.57245900611588
95 4 1 3 34 18 8016.0845776238039
96 4 1 4 39 19 463.56635478855878
97 4 2 0 7 6 4864.2158256774228
98 4 2 1 29 16 -462.57245900611588
99 4 2 2 53 22 6038.2311840050706
100 4 2 3 58 24 -12866.051663451693
101 4 2 4 63 25 1118.5039064606626
102 4 3 0 11 8 -8178.177414167445
103 4 3 1 34 18 8016.0845776238039
104 4 3 2 58 24 -12866.051663451693
105 4 3 3 82 27 10582.627943318761
106 4 3 4 87 28 -4625.3887485399482
107 4 4 0 15 9 409.82245625746918
108 4 4 1 39 19 463.56635478855878
109 4 4 2 63 25 1118.5039064606626
110 4 4 3 87 28 -4625.3887485399482
111 4 4 4 111 29 -2146.872001834904


PAIRMAPS: 1
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