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update unit test reference

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This commit is contained in:
Axel Kohlmeyer
2021-12-03 14:20:23 -05:00
parent 2d6e4d4d79
commit 71edaca36c
2 changed files with 119 additions and 119 deletions
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114
unittest/force-styles/tests/bond-fene_nm_split.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 29 Sep 2021
date_generated: Sat Oct 9 10:50:06 2021
lammps_version: 27 Oct 2021
date_generated: Fri Dec 3 14:19:54 2021
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
@ -21,70 +21,70 @@ extract: ! |
kappa 1
r0 1
natoms: 29
init_energy: 7104.397243467098
init_energy: 7104.538647187164
init_stress: ! |-
-4.9974418418800024e+03 -4.7362215926437166e+03 -6.8040884945036196e+03 -2.4269885820704613e+02 -6.6893685373439507e+02 -4.4330499138079961e+02
-4.9973815323625913e+03 -4.7361840472269523e+03 -6.8040395883503370e+03 -2.4269128277669373e+02 -6.6891138241387910e+02 -4.4331343074095361e+02
init_forces: ! |2
1 1.5242572570076550e+02 -3.0525053876113145e+02 -6.3459419332107848e+02
2 -3.5351582997441767e+02 -2.9091624009722693e+02 4.1607805832781457e+02
3 1.0551607801362286e+02 2.2402000096101051e+02 1.4606149128857666e+02
4 3.5537143603745920e+02 -9.9624710911830235e+01 2.5214515191437891e+02
1 1.5241450143465187e+02 -3.0525977546573915e+02 -6.3458098267970195e+02
2 -3.5350460570830404e+02 -2.9090700339261923e+02 4.1606484768643804e+02
3 1.0551830305471503e+02 2.2401937719372620e+02 1.4606307001232116e+02
4 3.5536921099636709e+02 -9.9624087144545939e+01 2.5214357319063441e+02
5 7.9720020262024519e+01 1.2250810321475352e+02 -4.0706067052901318e+02
6 1.0186311271601760e+02 -1.8392795492209765e+02 -5.1595948083014969e+02
6 1.0184572276286774e+02 -1.8391374409419583e+02 -5.1597162813841442e+02
7 -4.0003839507681207e+01 2.0519187988030288e+02 1.0237011026132983e+03
8 1.2652853558937529e+02 2.3391491599506555e+01 1.4926743758333714e+02
8 1.2654592554252514e+02 2.3377280771604660e+01 1.4927958489160193e+02
9 -1.2784757582569983e+02 -1.3769968301295265e+02 -5.6576982718291401e+02
10 5.3144960748116084e+01 2.0682679138164241e+02 -1.1012793207246887e+02
10 5.3144960748116091e+01 2.0682679138164244e+02 -1.1012793207246887e+02
11 9.0056609319223625e+01 2.2307819276380619e+02 3.6602637579091163e+02
12 -7.9800015530847332e+01 -2.2710835283762215e+01 -5.6425367454079357e+01
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19 3.6803420870363448e+02 2.3544833528119514e+02 4.4586262125506545e+02
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21 1.7530000271774043e+02 2.2134894285710348e+02 -6.6583012739562821e+02
22 3.2454001444420487e+02 7.8649201103816580e+01 5.0916711557197374e+02
23 -4.9984001716194530e+02 -2.9999814396092006e+02 1.5666301182365447e+02
24 -1.5679133653626826e+02 5.9193607682634206e+02 -3.5591848499590157e+02
25 4.6478359688537853e+02 -7.4823424107551176e+01 3.9073484597754532e+02
26 -3.0799226034911027e+02 -5.1711265271879086e+02 -3.4816360981643761e+01
27 -7.4220583788956276e+01 6.5764368695517567e+02 -2.2071984289822808e+02
28 4.6718290842881504e+02 -2.0077389283014068e+02 3.1610048906698665e+02
29 -3.9296986653394498e+02 -4.5687856255748363e+02 -9.5382476753234926e+01
run_energy: 7049.064892732971
29 -3.9296232463985876e+02 -4.5686979412503501e+02 -9.5380646168758574e+01
run_energy: 7049.171322970109
run_stress: ! |-
-4.9544537294084921e+03 -4.6990786802394741e+03 -6.7358259485597500e+03 -2.3243615417430098e+02 -6.6040549019029072e+02 -4.4409899824020960e+02
-4.9544161293431789e+03 -4.6990550365348445e+03 -6.7357951494828403e+03 -2.3243877860807157e+02 -6.6038849056571530e+02 -4.4410638672086759e+02
run_forces: ! |2
1 1.4925983031685172e+02 -3.0497083968530137e+02 -6.2785004353354520e+02
2 -3.5056364126429798e+02 -2.8969952351591542e+02 4.1047769257414330e+02
3 1.0821908241736585e+02 2.2086830389174429e+02 1.4249364552465997e+02
4 3.5360670692578447e+02 -9.8402290565275962e+01 2.5161858483443120e+02
5 7.9391882565501177e+01 1.2222910651682955e+02 -4.0476666850000527e+02
6 1.0150591719305311e+02 -1.8307416869088564e+02 -5.1022087559371505e+02
7 -3.9689138516522647e+01 2.0474960285508303e+02 1.0194778505307928e+03
8 1.2493343882487973e+02 2.2706828498309378e+01 1.4336244583489145e+02
9 -1.2680330531345831e+02 -1.3607570936546315e+02 -5.6105848198213926e+02
10 5.2822737790855207e+01 2.0635124724894325e+02 -1.0738768061696499e+02
11 8.9826435936581646e+01 2.2259034820489015e+02 3.6462605823748959e+02
12 -8.1326918679988140e+01 -2.4222619001654095e+01 -5.4504843508870621e+01
13 -4.2028875171520781e+02 1.6533816435088903e+02 7.7424105001913865e+00
14 1.6053129423887424e+02 -3.2120333893490177e+01 4.1639322333190864e+02
15 1.1795904046077080e+01 -4.2279121689089789e+02 -1.5159249405276367e+02
16 -5.8035825809879213e+02 5.8260240315276610e+02 6.3789796223981784e+02
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18 1.1063735175507777e+01 1.6539459792001850e+02 -6.9050118655584185e+02
19 3.6444586513570022e+02 2.3398803396332579e+02 4.3946894487558853e+02
20 -3.7550960031120798e+02 -3.9938263188334429e+02 2.5103224168025329e+02
21 1.7289462884071349e+02 2.1683312673920801e+02 -6.5625089286618493e+02
22 3.2226376138781012e+02 7.8912157385653657e+01 5.0261255249179834e+02
23 -4.9515839022852361e+02 -2.9574528412486166e+02 1.5363834037438656e+02
24 -1.5408887270703531e+02 5.8248994349035354e+02 -3.4958188610540782e+02
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28 4.6272718835628712e+02 -1.9779274984554888e+02 3.1223775307584066e+02
29 -3.8884077704454114e+02 -4.5164251561511276e+02 -9.5582721123527151e+01
1 1.4925184076342319e+02 -3.0497744106969486e+02 -6.2784067871414572e+02
2 -3.5055563426526174e+02 -2.8969290648665157e+02 4.1046831743568976e+02
3 1.0822066499019527e+02 2.2086785758674949e+02 1.4249480367106142e+02
4 3.5360507900323955e+02 -9.8401837560273805e+01 2.5161742643297779e+02
5 7.9391884770676285e+01 1.2222910560980677e+02 -4.0476666600643921e+02
6 1.0148964708467207e+02 -1.8306087075965752e+02 -5.1023226196445353e+02
7 -3.9689179395515843e+01 2.0474963404677590e+02 1.0194778084830103e+03
8 1.2494972036721282e+02 2.2693521195529684e+01 1.4337384460208744e+02
9 -1.2680327854648024e+02 -1.3607572678714394e+02 -5.6105845449910407e+02
10 5.2822761335347593e+01 2.0635121732402425e+02 -1.0738766733609498e+02
11 8.9826435940718611e+01 2.2259034819967130e+02 3.6462605823988332e+02
12 -8.1329798000939590e+01 -2.4224591946313410e+01 -5.4503253889220076e+01
13 -4.2028471353530676e+02 1.6533657154228302e+02 7.7423382445151354e+00
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19 3.6443523192099309e+02 2.3398120441416819e+02 4.3945613416480091e+02
20 -3.7550733885526159e+02 -3.9938023389395323e+02 2.5103076209762855e+02
21 1.7289611658869148e+02 2.1683350109152377e+02 -6.5624862555490085e+02
22 3.2226229246629543e+02 7.8911796487282629e+01 5.0261026779229326e+02
23 -4.9515840905498692e+02 -2.9574529757880640e+02 1.5363835776260760e+02
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27 -7.3889199777519138e+01 6.4943202311030745e+02 -2.1665571654975884e+02
28 4.6272717765429780e+02 -1.9779275870683830e+02 3.1223774949848246e+02
29 -3.8883797787677867e+02 -4.5163926440346921e+02 -9.5582032948723636e+01
...

124
unittest/force-styles/tests/mol-pair-nm_cut_split.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 29 Sep 2021
date_generated: Sat Oct 9 11:26:42 2021
lammps_version: 27 Oct 2021
date_generated: Fri Dec 3 14:19:54 2021
epsilon: 5e-13
skip_tests:
prerequisites: ! |
@ -33,72 +33,72 @@ extract: ! |
nn 2
mm 2
natoms: 29
init_vdwl: 39.68125781175099
init_vdwl: 184.46055463786212
init_coul: 0
init_stress: ! |2-
1.7809916651725811e+02 1.1104302135791248e+02 1.9305826499896273e+02 7.7292929739115309e+01 5.7368543693575859e+01 -8.8194275299675660e+00
5.3838190519561294e+02 5.4370888866042401e+02 1.1549423729943153e+03 -1.8851357922205918e+02 4.4535538593228559e+00 1.6572955388078447e+02
init_forces: ! |2
1 -3.9314000409716314e+01 -3.2355823852291948e+01 4.6268319998899742e+01
2 3.9312055883575489e+01 3.2350311908851104e+01 -4.6269491919818385e+01
3 7.4437905452719655e-01 9.5624284181099833e-02 -4.3795987796292385e-01
4 -5.7485633230062216e-01 1.6146511208060726e-01 -4.0785551615920118e-01
5 -1.6512781873754992e-01 -2.5392542718429723e-01 8.4571746501621803e-01
6 2.9975294404432518e-03 -2.2166545624280687e-03 -2.1367533687591798e-04
7 9.7681899922498808e-04 4.4716351747860152e-04 4.9354121800304542e-03
8 -1.9676224700924607e+01 -2.1193771515817161e+01 -8.7081901150531834e+01
1 -5.8010753095576453e+00 6.7019475304167301e+01 8.2636805547527302e+01
2 3.9312055883575447e+01 3.2350311908851069e+01 -4.6269491919818336e+01
3 -3.5305111899706318e+01 -9.6504324302794672e+01 -3.5088931543566190e+01
4 -5.8409040695096015e-01 1.5448113553260867e-01 -4.1551985279380638e-01
5 -2.0046651942407759e-01 -3.4223055809276309e-01 8.7871234802730946e-01
6 -2.0721364706498824e+02 2.4016237943042879e+02 2.8700056551899644e+02
7 1.4604553825101560e+01 -8.3802360854506233e+01 -4.2794566606285696e+02
8 3.6138770853796672e+01 -2.7258004708576987e+01 9.9538777711653978e+01
9 1.9677324629694770e+01 2.1192619795334007e+01 8.7076054788266745e+01
10 1.6935689328442996e-01 4.2587953615631680e-01 6.9317370117433452e-01
11 -1.6961627260362433e-01 -4.1992778750378118e-01 -6.9102942421862990e-01
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14 -2.5135966919090408e-01 5.0693343437559137e-02 -6.4882033213846202e-01
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20 -6.7887957840977349e-04 -6.0612946821197620e-04 -9.5069077661971357e-05
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13 6.0847461884614340e-01 -2.4087582512536920e-01 -1.1429443490171888e-02
14 -2.5135966919090386e-01 5.0693343437559095e-02 -6.4882033213846146e-01
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19 -3.8285183184657459e-03 -2.3670865665501185e-03 -5.1320932088365729e-03
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21 -1.7771101916350986e+01 -2.0266633257241402e+01 5.6070531525240284e+01
22 -2.6828196427086496e+01 -6.5013719610173153e+00 -4.2091321161763851e+01
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26 2.7784301129627654e+01 4.6650009976909971e+01 3.1405189423721294e+00
27 1.2878799997680169e+01 -5.6365384292184224e+01 2.2564079535768347e+01
28 -4.4799160574539883e+01 1.9253173801592030e+01 -3.0311698334899067e+01
29 3.1920395724814831e+01 3.7112241385139740e+01 7.7475953310800270e+00
run_vdwl: 39.68090284982813
run_vdwl: 182.54322998463735
run_coul: 0
run_stress: ! |2-
1.7904847452026354e+02 1.1138298909831008e+02 1.9177217740237450e+02 7.7401560029133080e+01 5.8141232937100277e+01 -8.7628588707845214e+00
5.3683122198288640e+02 5.4178378802457769e+02 1.1353333493010725e+03 -1.8652393510886540e+02 5.7315943542766883e+00 1.6367637460475797e+02
run_forces: ! |2
1 -3.8897644834358530e+01 -3.2078504269011979e+01 4.5616044716567174e+01
2 3.8895701864260928e+01 3.2072998172385951e+01 -4.5617217433486388e+01
3 7.4071629020441987e-01 9.6813775621074891e-02 -4.3697005957192381e-01
4 -5.7168316597970048e-01 1.5985421317933102e-01 -4.0664785762383021e-01
5 -1.6464195938107570e-01 -2.5350738539335943e-01 8.4352225150323557e-01
6 2.9939217933030583e-03 -2.2214698075865773e-03 -2.3127739733439935e-04
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...