diff --git a/serial_interface/tests/force_fields/published_params.liqC.2+3b.cubic.txt b/serial_interface/tests/force_fields/published_params.liqC.2+3b.cubic.txt index 8f7a594..4fbf5c7 100644 --- a/serial_interface/tests/force_fields/published_params.liqC.2+3b.cubic.txt +++ b/serial_interface/tests/force_fields/published_params.liqC.2+3b.cubic.txt @@ -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 @@ -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 @@ -35,19 +43,19 @@ 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: @@ -55,118 +63,118 @@ TRIPLETTYPE PARAMS: 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