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update yaml file for force style unit tests with higher precision numbers

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This commit is contained in:
Axel Kohlmeyer
2022-03-18 22:44:50 -04:00
parent c80a182150
commit ad5235a764
357 changed files with 4852 additions and 4573 deletions
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118
unittest/force-styles/tests/angle-charmm.yaml
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@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:23 2021
lammps_version: 17 Feb 2022
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
angle charmm
@ -14,73 +14,73 @@ angle_coeff: ! |
2 46.1 111.3 0.0 0.000
3 40.0 120.0 35.0 2.410
4 33.0 108.5 30.0 2.163
equilibrium: 4 1.9216075064457565 1.9425514574696887 2.0943951023931953 1.8936822384138474
equilibrium: 4 1.9216075064457567 1.9425514574696887 2.0943951023931953 1.8936822384138476
extract: ! ""
natoms: 29
init_energy: 85.4248638845977
init_energy: 85.42486388459771
init_stress: ! |2-
1.8143089201050887e+02 -4.4008327668528100e+00 1.1809359848490450e+02 1.3470039754098281e+02 9.3127587748087279e+01 2.3868960580224421e+01
1.8143089201050884e+02 -4.4008327668528047e+00 1.1809359848490450e+02 1.3470039754098283e+02 9.3127587748087336e+01 2.3868960580224417e+01
init_forces: ! |2
1 3.8386618977092809e+01 9.2563644890222108e+00 -2.2416069655629478e+01
2 4.8047222128896552e+00 5.8908874219218736e+00 -3.6078250436995862e+00
3 2.6714408920784543e+00 -2.3742017076932243e-02 2.1100086635874408e+01
4 -1.9280446193919857e+01 -1.0907565986617040e+01 -2.0121340659982309e+01
5 -1.8343508172093760e+01 -4.1071023429215984e+01 1.6108594011594683e+01
6 2.1238309901668043e+01 5.7121253219257824e+00 -1.6787970380345595e+01
1 3.8386618977092809e+01 9.2563644890222072e+00 -2.2416069655629496e+01
2 4.8047222128896561e+00 5.8908874219218834e+00 -3.6078250436995782e+00
3 2.6714408920784418e+00 -2.3742017076909150e-02 2.1100086635874433e+01
4 -1.9280446193919854e+01 -1.0907565986617049e+01 -2.0121340659982323e+01
5 -1.8343508172093753e+01 -4.1071023429215998e+01 1.6108594011594683e+01
6 2.1238309901668035e+01 5.7121253219257753e+00 -1.6787970380345595e+01
7 -2.5311264980599468e+01 1.9532283354226724e+01 -2.4286994823128929e+01
8 1.0452003565543395e+01 -2.3201291666991558e+01 9.0068263361646899e+01
8 1.0452003565543388e+01 -2.3201291666991573e+01 9.0068263361646899e+01
9 -1.5916624143704812e+01 1.6483610301406415e+01 -4.1516194400253736e-01
10 1.5262370040243479e+01 1.7209374979747956e+01 -5.0097168024346068e+01
10 1.5262370040243503e+01 1.7209374979747970e+01 -5.0097168024346075e+01
11 -2.1025039799233362e+01 -6.8138721666064477e+00 9.3257489337892920e+00
12 -3.7942492100969893e+00 -1.8949256479033437e+01 7.2924357616797710e+00
13 2.6829248438599908e+01 -1.8477615701199301e+01 7.6270643598239811e+00
14 -9.1419604634794620e+00 -5.8258733174381518e+00 -3.5139934203515040e+01
15 -3.9745927947694284e+00 2.5196516981363281e+01 3.2110867442129567e+01
16 -2.9503839293712968e+00 2.5409363689785007e+01 -7.2255876751122914e+00
17 9.3355659152692783e-02 5.7971422477959977e-01 -3.5350080967767701e+00
18 7.0507994374434446e-02 7.3680637947826888e-01 -2.9901987340388825e+00
19 -1.8729001948214922e+01 -1.6361947190261777e+01 -3.2134590021289293e+00
20 1.8658493953840487e+01 1.5625140810783508e+01 6.2036577361678118e+00
21 1.5269813353706816e+00 1.9115283296031365e+00 -5.7126680835892021e+00
22 -2.4212822369319898e+01 -1.1732635537541306e+01 -7.1373318326447102e+00
23 2.2685841033949217e+01 9.8211072079381694e+00 1.2849999916233912e+01
24 -5.8307622758841404e-01 2.2664518498581661e+00 -1.3493584963979171e+00
25 -1.9566415223447844e+01 -1.2547949048865153e+01 -1.0241193948074248e+01
26 2.0149491451036258e+01 1.0281497199006987e+01 1.1590552444472165e+01
27 -1.2828590583680111e-01 1.0531267905268624e+00 -3.5872993954368049e-01
28 -2.1397316777571888e+01 -6.8536308873550515e+00 -1.0104593869135021e+01
29 2.1525602683408689e+01 5.8005040968281891e+00 1.0463323808678702e+01
run_energy: 85.0418773515778
12 -3.7942492100969689e+00 -1.8949256479033416e+01 7.2924357616797462e+00
13 2.6829248438599905e+01 -1.8477615701199312e+01 7.6270643598239891e+00
14 -9.1419604634794709e+00 -5.8258733174381589e+00 -3.5139934203515040e+01
15 -3.9745927947694355e+00 2.5196516981363274e+01 3.2110867442129582e+01
16 -2.9503839293713172e+00 2.5409363689785017e+01 -7.2255876751122869e+00
17 9.3355659152699166e-02 5.7971422477959100e-01 -3.5350080967767656e+00
18 7.0507994374434446e-02 7.3680637947827243e-01 -2.9901987340389060e+00
19 -1.8729001948214929e+01 -1.6361947190261784e+01 -3.2134590021289191e+00
20 1.8658493953840495e+01 1.5625140810783511e+01 6.2036577361678251e+00
21 1.5269813353706887e+00 1.9115283296031436e+00 -5.7126680835892234e+00
22 -2.4212822369319909e+01 -1.1732635537541313e+01 -7.1373318326447031e+00
23 2.2685841033949220e+01 9.8211072079381694e+00 1.2849999916233926e+01
24 -5.8307622758841759e-01 2.2664518498581856e+00 -1.3493584963979277e+00
25 -1.9566415223447848e+01 -1.2547949048865167e+01 -1.0241193948074246e+01
26 2.0149491451036265e+01 1.0281497199006981e+01 1.1590552444472173e+01
27 -1.2828590583680111e-01 1.0531267905268855e+00 -3.5872993954368759e-01
28 -2.1397316777571895e+01 -6.8536308873550649e+00 -1.0104593869135021e+01
29 2.1525602683408696e+01 5.8005040968281794e+00 1.0463323808678709e+01
run_energy: 85.04187735157775
run_stress: ! |2-
1.8012121267556859e+02 -4.6946144659715401e+00 1.1788231937577407e+02 1.3413231562226755e+02 9.2660175182735685e+01 2.3291837947470942e+01
1.8012121267556856e+02 -4.6946144659715507e+00 1.1788231937577407e+02 1.3413231562226755e+02 9.2660175182735713e+01 2.3291837947470960e+01
run_forces: ! |2
1 3.8118215247385578e+01 9.3158891150979617e+00 -2.2235196779381894e+01
2 4.7446383048075313e+00 5.6766508464956900e+00 -3.6982594464011989e+00
3 3.1149110433173788e+00 -2.9235876910292546e-01 2.0771850131756278e+01
4 -1.9213776668483394e+01 -1.0713679638456888e+01 -1.9827377096781120e+01
5 -1.8462986210023516e+01 -4.0912757647333258e+01 1.6016557702839879e+01
6 2.1320408843036898e+01 5.6489845377932966e+00 -1.6840267466256492e+01
1 3.8118215247385585e+01 9.3158891150979528e+00 -2.2235196779381909e+01
2 4.7446383048075331e+00 5.6766508464957006e+00 -3.6982594464011900e+00
3 3.1149110433173663e+00 -2.9235876910289882e-01 2.0771850131756295e+01
4 -1.9213776668483387e+01 -1.0713679638456899e+01 -1.9827377096781134e+01
5 -1.8462986210023505e+01 -4.0912757647333265e+01 1.6016557702839879e+01
6 2.1320408843036891e+01 5.6489845377932895e+00 -1.6840267466256492e+01
7 -2.5337148538378756e+01 1.9575167714362749e+01 -2.4211425008511085e+01
8 1.0402500234579088e+01 -2.3124673095658373e+01 9.0001704276300842e+01
8 1.0402500234579081e+01 -2.3124673095658380e+01 9.0001704276300842e+01
9 -1.5935169154860102e+01 1.6504102172504812e+01 -4.0325180892868806e-01
10 1.5361132526764665e+01 1.6972436102402419e+01 -5.0009834334305353e+01
10 1.5361132526764687e+01 1.6972436102402433e+01 -5.0009834334305346e+01
11 -2.1009023103269463e+01 -6.7853788579354752e+00 9.3150254065112641e+00
12 -4.1242681396404217e+00 -1.8884325060764713e+01 7.5941409807812175e+00
13 2.6716685384920325e+01 -1.8479210646320460e+01 7.6519504974846377e+00
14 -8.9813963745393934e+00 -5.6081411585049104e+00 -3.4974606169627144e+01
15 -3.9068665424157736e+00 2.5127983108798688e+01 3.1708967596018880e+01
16 -2.8902838051274999e+00 2.5379491745385284e+01 -7.2873773066545091e+00
17 8.2426951926853897e-02 5.9981953123609699e-01 -3.5726011748455146e+00
18 6.2973687099251663e-02 6.3250354487009020e-01 -2.5567134127911926e+00
19 -1.8456670000846625e+01 -1.6104493093882169e+01 -3.3376194263865493e+00
20 1.8393696313747373e+01 1.5471989549012079e+01 5.8943328391777419e+00
21 1.4361256154637871e+00 1.7851691643692806e+00 -5.3662421470650266e+00
22 -2.4004457378745911e+01 -1.1572072140686995e+01 -7.2248711252066702e+00
23 2.2568331763282124e+01 9.7869029763177142e+00 1.2591113272271697e+01
24 -5.1634756740144283e-01 2.0044573777520096e+00 -1.1921659540752660e+00
25 -1.9528421728171214e+01 -1.2408015443757698e+01 -1.0307901340145479e+01
26 2.0044769295572657e+01 1.0403558066005688e+01 1.1500067294220745e+01
27 -1.1702126880387453e-01 9.5304786947607312e-01 -3.2276094262571320e-01
28 -2.1371463893292912e+01 -6.8023506048817319e+00 -1.0118342451922880e+01
29 2.1488485162096786e+01 5.8493027354056588e+00 1.0441103394548593e+01
12 -4.1242681396404004e+00 -1.8884325060764695e+01 7.5941409807811837e+00
13 2.6716685384920318e+01 -1.8479210646320471e+01 7.6519504974846466e+00
14 -8.9813963745394023e+00 -5.6081411585049210e+00 -3.4974606169627137e+01
15 -3.9068665424157807e+00 2.5127983108798684e+01 3.1708967596018894e+01
16 -2.8902838051275208e+00 2.5379491745385291e+01 -7.2873773066545056e+00
17 8.2426951926860337e-02 5.9981953123608811e-01 -3.5726011748455102e+00
18 6.2973687099255216e-02 6.3250354487009375e-01 -2.5567134127912157e+00
19 -1.8456670000846632e+01 -1.6104493093882176e+01 -3.3376194263865395e+00
20 1.8393696313747377e+01 1.5471989549012083e+01 5.8943328391777552e+00
21 1.4361256154637942e+00 1.7851691643692877e+00 -5.3662421470650470e+00
22 -2.4004457378745922e+01 -1.1572072140687002e+01 -7.2248711252066622e+00
23 2.2568331763282128e+01 9.7869029763177142e+00 1.2591113272271709e+01
24 -5.1634756740144638e-01 2.0044573777520309e+00 -1.1921659540752767e+00
25 -1.9528421728171217e+01 -1.2408015443757712e+01 -1.0307901340145477e+01
26 2.0044769295572664e+01 1.0403558066005681e+01 1.1500067294220754e+01
27 -1.1702126880387453e-01 9.5304786947609621e-01 -3.2276094262572208e-01
28 -2.1371463893292919e+01 -6.8023506048817461e+00 -1.0118342451922880e+01
29 2.1488485162096794e+01 5.8493027354056499e+00 1.0441103394548602e+01
...

128
unittest/force-styles/tests/angle-class2.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 14 Dec 2021
date_generated: Tue Dec 21 11:26:44 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 1e-12
skip_tests:
prerequisites: ! |
@ -22,73 +22,73 @@ angle_coeff: ! |
1 ba 20.0 0.0 1.5 1.5
3 ba 10.0 10.0 1.5 1.5
4 ba 0.0 20.0 1.5 1.5
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 46.440896837749044
init_energy: 46.44089683774903
init_stress: ! |2-
1.1893382158997322e+02 -8.8291447119046992e+01 -1.8868912456859972e+00 1.1299617626314146e+02 -8.5358891009896780e+00 7.6967639957246794e+00
1.1893382158997319e+02 -8.8291447119047007e+01 -1.8868912456860043e+00 1.1299617626314139e+02 -8.5358891009898059e+00 7.6967639957246767e+00
init_forces: ! |2
1 4.9843771864003834e+01 3.0925122596911816e+00 -3.5312722193312226e+01
2 -7.6547115157834666e-01 -6.1978334793953476e+00 -4.9838162348189323e+00
3 -2.0132137208074248e+01 6.1565994561526715e+01 5.8548546756498347e+01
4 -1.1800898073962109e+01 -2.7342191490108263e+01 3.6024091179236257e+00
5 -3.5756372747916700e+01 -5.0661360858658405e+01 -1.9085859271498553e+01
6 5.0734800121225135e+01 -1.5633459340466136e+01 -3.6451541950394720e+01
7 -1.8030285239813821e+01 1.7009172193091111e+01 1.5544411167675971e+00
8 -1.5632958318497042e+01 -2.1571227015465091e+01 7.4636601692831320e+01
9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992157e+00
10 4.9412614063426892e+00 3.2891848318072718e+01 -5.8999099084298045e+01
1 4.9843771864003813e+01 3.0925122596912038e+00 -3.5312722193312169e+01
2 -7.6547115157835133e-01 -6.1978334793953787e+00 -4.9838162348189563e+00
3 -2.0132137208074187e+01 6.1565994561526658e+01 5.8548546756498297e+01
4 -1.1800898073962115e+01 -2.7342191490108249e+01 3.6024091179236541e+00
5 -3.5756372747916728e+01 -5.0661360858658362e+01 -1.9085859271498556e+01
6 5.0734800121225135e+01 -1.5633459340466121e+01 -3.6451541950394727e+01
7 -1.8030285239813821e+01 1.7009172193091111e+01 1.5544411167675989e+00
8 -1.5632958318497032e+01 -2.1571227015465091e+01 7.4636601692831306e+01
9 -1.4606126670427546e+01 1.7088847325775880e+01 3.5265027966992148e+00
10 4.9412614063426377e+00 3.2891848318072718e+01 -5.8999099084298024e+01
11 -2.0537012066379056e+01 -7.0930129287428976e+00 7.5068656204459945e+00
12 1.3804183606931298e+01 6.4447653590032914e+00 -2.7232856026007504e+01
13 3.5360349619705711e-01 9.1396982628926138e-01 4.4753951517849107e+00
14 9.6171168365401805e+00 -1.2052302426663841e+01 -3.9493877514992031e+00
15 6.4860723734536965e+00 -7.3468753785680629e+00 2.2291265160011950e+01
16 -2.1230106290243054e+00 1.3874285421512146e+01 6.8398804299585079e+00
17 3.6034624009792791e+00 -4.9831323468942506e+00 3.0333746689077179e+00
18 8.4504245756073892e-01 5.5042293626682808e+00 -2.1046811461460457e+01
19 -6.5342341140829419e+00 -7.9348302620004993e+00 8.7785874834232587e+00
20 5.6891916565222029e+00 2.4306008993322186e+00 1.2268223978037199e+01
21 7.8687847056106097e+00 9.2247825951126554e+00 -2.6147407661059020e+01
22 -1.3528173582118603e+01 -8.9511461518324538e+00 8.6148798736605858e+00
23 5.6593888765079932e+00 -2.7363644328020120e-01 1.7532527787398436e+01
24 -4.3228091413199312e+00 1.8218035887352222e+01 -1.0563459250035294e+01
25 -4.1518972409293955e+00 -1.2576945219214169e+01 1.7476216234117312e+00
26 8.4747063822493267e+00 -5.6410906681380535e+00 8.8158376266235621e+00
27 -1.9941459534406549e+00 1.7618141002760062e+01 -5.9162802776486032e+00
28 -4.8714180504657234e+00 -1.0506429973856317e+01 1.3714179563487131e-01
29 6.8655640039063783e+00 -7.1117110289037466e+00 5.7791384820137317e+00
run_energy: 46.04254213414856
12 1.3804183606931208e+01 6.4447653590032559e+00 -2.7232856026007383e+01
13 3.5360349619706588e-01 9.1396982628928802e-01 4.4753951517848503e+00
14 9.6171168365402409e+00 -1.2052302426663832e+01 -3.9493877514992173e+00
15 6.4860723734537205e+00 -7.3468753785680603e+00 2.2291265160011921e+01
16 -2.1230106290242547e+00 1.3874285421512122e+01 6.8398804299585017e+00
17 3.6034624009792626e+00 -4.9831323468942275e+00 3.0333746689077010e+00
18 8.4504245756073360e-01 5.5042293626682657e+00 -2.1046811461460404e+01
19 -6.5342341140829223e+00 -7.9348302620004780e+00 8.7785874834232374e+00
20 5.6891916565221887e+00 2.4306008993322124e+00 1.2268223978037167e+01
21 7.8687847056105955e+00 9.2247825951126377e+00 -2.6147407661058978e+01
22 -1.3528173582118580e+01 -8.9511461518324378e+00 8.6148798736605734e+00
23 5.6593888765079843e+00 -2.7363644328020054e-01 1.7532527787398404e+01
24 -4.3228091413199223e+00 1.8218035887352180e+01 -1.0563459250035271e+01
25 -4.1518972409293831e+00 -1.2576945219214139e+01 1.7476216234117292e+00
26 8.4747063822493054e+00 -5.6410906681380393e+00 8.8158376266235408e+00
27 -1.9941459534406523e+00 1.7618141002760016e+01 -5.9162802776485890e+00
28 -4.8714180504657065e+00 -1.0506429973856289e+01 1.3714179563487300e-01
29 6.8655640039063588e+00 -7.1117110289037271e+00 5.7791384820137157e+00
run_energy: 46.04254213414853
run_stress: ! |2-
1.1725321346181148e+02 -8.7851127936553254e+01 -1.2820805825603960e+00 1.1164348489319656e+02 -9.3238396977559397e+00 6.5868867241338807e+00
1.1725321346181143e+02 -8.7851127936553269e+01 -1.2820805825604045e+00 1.1164348489319646e+02 -9.3238396977560285e+00 6.5868867241338478e+00
run_forces: ! |2
1 4.9310488854556048e+01 3.4204699131043999e+00 -3.4719646460390109e+01
2 -8.0299294685685085e-01 -6.5454065929116556e+00 -5.2863994125400326e+00
3 -1.9344188743451483e+01 6.1008236345827427e+01 5.7990450617574737e+01
4 -1.1820915021801847e+01 -2.6960419197209372e+01 3.9252515610422387e+00
5 -3.5905034771726200e+01 -5.0435101635947014e+01 -1.9146824911182328e+01
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7 -1.8043757960499846e+01 1.7038616039733434e+01 1.5516900804512148e+00
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9 -1.4632487393832747e+01 1.7116771489893083e+01 3.5369114786793467e+00
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13 3.0043046271322960e-01 7.8431109074530148e-01 4.5328635576848786e+00
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9 -1.4632487393832745e+01 1.7116771489893079e+01 3.5369114786793459e+00
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22 -1.3116044133706540e+01 -8.6583255717724636e+00 8.4434021193141167e+00
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24 -4.2497082139356825e+00 1.7742951256065716e+01 -1.0303002556901196e+01
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27 -2.0048516565658518e+00 1.7446299537442094e+01 -5.8315780788096037e+00
28 -4.7894277572886796e+00 -1.0406054769833107e+01 1.3027326655161764e-01
29 6.7942794138545315e+00 -7.0402447676089874e+00 5.7013048122579857e+00
...

130
unittest/force-styles/tests/angle-class2_p6.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 14 Dec 2021
date_generated: Tue Dec 21 11:26:44 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
@ -22,73 +22,73 @@ angle_coeff: ! |
1 ba 20.0 0.0 1.5 1.5
3 ba 10.0 10.0 1.5 1.5
4 ba 0.0 20.0 1.5 1.5
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 46.440802879647805
init_energy: 46.44080287964778
init_stress: ! |2-
1.1893137300688346e+02 -8.8292852846966269e+01 -1.8830369346769591e+00 1.1299640161336661e+02 -8.5357507162235464e+00 7.6984154056027378e+00
1.1893137300688339e+02 -8.8292852846966298e+01 -1.8830369346769484e+00 1.1299640161336652e+02 -8.5357507162236566e+00 7.6984154056027361e+00
init_forces: ! |2
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2 -7.6547138150424543e-01 -6.1978353410493483e+00 -4.9838177318164663e+00
3 -2.0133026476712903e+01 6.1564484240393824e+01 5.8546474701306153e+01
4 -1.1800938660819003e+01 -2.7342192898717585e+01 3.6024657641736728e+00
5 -3.5755844374603512e+01 -5.0659575042462862e+01 -1.9085218337836995e+01
6 5.0735338623572588e+01 -1.5634063045804186e+01 -3.6453557303514501e+01
7 -1.8030037186030640e+01 1.7008949856719713e+01 1.5544953754976136e+00
8 -1.5631909549634866e+01 -2.1569309751931716e+01 7.4640481484122148e+01
9 -1.4606116746275049e+01 1.7088845087132935e+01 3.5265010989798080e+00
10 4.9396801101823433e+00 3.2889776085852560e+01 -5.8999793708728561e+01
11 -2.0536178089795950e+01 -7.0922505905966178e+00 7.5061958159305604e+00
12 1.3803472075865960e+01 6.4452957521954772e+00 -2.7233422277061912e+01
13 3.5360433418053783e-01 9.1397190361994329e-01 4.4753960144004115e+00
14 9.6170274864467693e+00 -1.2052366363084635e+01 -3.9493583144003042e+00
15 6.4860666434559526e+00 -7.3468740092959814e+00 2.2291260899220667e+01
16 -2.1230180699866263e+00 1.3874295634189895e+01 6.8398950350932433e+00
17 3.6034623942756108e+00 -4.9831323377644736e+00 3.0333746639811334e+00
18 8.4504245006193557e-01 5.5042292843060157e+00 -2.1046811143441026e+01
19 -6.5342340222655810e+00 -7.9348301476147052e+00 8.7785873472291236e+00
20 5.6891915722036455e+00 2.4306008633086891e+00 1.2268223796211903e+01
21 7.8687833650945196e+00 9.2247809170080028e+00 -2.6147402645985622e+01
22 -1.3528171195048888e+01 -8.9511445243295924e+00 8.6148781007624322e+00
23 5.6593878299543681e+00 -2.7363639267841045e-01 1.7532524545223190e+01
24 -4.3228091005958014e+00 1.8218035729055110e+01 -1.0563459155791266e+01
25 -4.1518972082628096e+00 -1.2576945109768744e+01 1.7476216055126070e+00
26 8.4747063088586110e+00 -5.6410906192863681e+00 8.8158375502786583e+00
27 -1.9941459528172638e+00 1.7618140997642513e+01 -5.9162802759053958e+00
28 -4.8714180491026431e+00 -1.0506429970796459e+01 1.3714179556379100e-01
29 6.8655640019199069e+00 -7.1117110268460557e+00 5.7791384803416053e+00
run_energy: 46.04245232805462
1 4.9843888867383015e+01 3.0919808206030872e+00 -3.5311373179346624e+01
2 -7.6547138150424920e-01 -6.1978353410493758e+00 -4.9838177318164902e+00
3 -2.0133026476712857e+01 6.1564484240393746e+01 5.8546474701306124e+01
4 -1.1800938660819003e+01 -2.7342192898717560e+01 3.6024657641736915e+00
5 -3.5755844374603534e+01 -5.0659575042462826e+01 -1.9085218337836995e+01
6 5.0735338623572602e+01 -1.5634063045804170e+01 -3.6453557303514508e+01
7 -1.8030037186030640e+01 1.7008949856719717e+01 1.5544953754976154e+00
8 -1.5631909549634852e+01 -2.1569309751931709e+01 7.4640481484122134e+01
9 -1.4606116746275049e+01 1.7088845087132931e+01 3.5265010989798085e+00
10 4.9396801101822838e+00 3.2889776085852553e+01 -5.8999793708728539e+01
11 -2.0536178089795950e+01 -7.0922505905966178e+00 7.5061958159305595e+00
12 1.3803472075865866e+01 6.4452957521954453e+00 -2.7233422277061791e+01
13 3.5360433418054760e-01 9.1397190361996983e-01 4.4753960144003520e+00
14 9.6170274864468333e+00 -1.2052366363084626e+01 -3.9493583144003184e+00
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19 -6.5342340222655615e+00 -7.9348301476146830e+00 8.7785873472291005e+00
20 5.6891915722036313e+00 2.4306008633086833e+00 1.2268223796211871e+01
21 7.8687833650945063e+00 9.2247809170079869e+00 -2.6147402645985579e+01
22 -1.3528171195048865e+01 -8.9511445243295782e+00 8.6148781007624180e+00
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24 -4.3228091005957916e+00 1.8218035729055067e+01 -1.0563459155791243e+01
25 -4.1518972082627981e+00 -1.2576945109768713e+01 1.7476216055126050e+00
26 8.4747063088585897e+00 -5.6410906192863539e+00 8.8158375502786370e+00
27 -1.9941459528172620e+00 1.7618140997642467e+01 -5.9162802759053807e+00
28 -4.8714180491026253e+00 -1.0506429970796431e+01 1.3714179556379275e-01
29 6.8655640019198874e+00 -7.1117110268460362e+00 5.7791384803415884e+00
run_energy: 46.042452328054594
run_stress: ! |2-
1.1725078883087194e+02 -8.7852531332776422e+01 -1.2782508811995987e+00 1.1164371026778049e+02 -9.3237176305934248e+00 6.5885234111489295e+00
1.1725078883087188e+02 -8.7852531332776451e+01 -1.2782508811996294e+00 1.1164371026778038e+02 -9.3237176305935101e+00 6.5885234111489037e+00
run_forces: ! |2
1 4.9310604335655682e+01 3.4199456337672487e+00 -3.4718316191911107e+01
2 -8.0299317271452264e-01 -6.5454081333117653e+00 -5.2864006747626604e+00
3 -1.9345060126536442e+01 6.1006753750400470e+01 5.7988403049659411e+01
4 -1.1820957153105841e+01 -2.6960422682106536e+01 3.9253092142830135e+00
5 -3.5904516097808205e+01 -5.0433344031821314e+01 -1.9146190690682918e+01
6 5.0729808044888514e+01 -1.5704289267936588e+01 -3.6492333161602460e+01
7 -1.8043506480508537e+01 1.7038390298430201e+01 1.5517454554100727e+00
8 -1.5551557230614444e+01 -2.1587186230569777e+01 7.4584717878493251e+01
9 -1.4632477702925939e+01 1.7116769814092336e+01 3.5369096257061594e+00
10 5.0161578855418893e+00 3.2653366582115979e+01 -5.8914707964769292e+01
11 -2.0525187366514267e+01 -7.0595502886286221e+00 7.4984902661515953e+00
12 1.3522823846822945e+01 6.2519930281569955e+00 -2.6686365074578834e+01
13 3.0043118312382699e-01 7.8431307047186760e-01 4.5328641811452499e+00
14 9.6739544192178748e+00 -1.1603985265483198e+01 -3.9204779603734119e+00
15 6.5345389143893406e+00 -7.2391722622226151e+00 2.1740132205563690e+01
16 -2.0494503520587521e+00 1.3825967887607892e+01 6.7882109957643362e+00
17 3.5873870531468781e+00 -4.9641419029625879e+00 3.0180088465038910e+00
18 7.9531229968056927e-01 5.2629626038099762e+00 -2.0172278856982508e+01
19 -6.1997998900621667e+00 -7.5645532403308380e+00 8.4605117488474431e+00
20 5.4044875903815974e+00 2.3015906365208618e+00 1.1711767108135064e+01
21 7.6462488915955822e+00 8.9238353733854954e+00 -2.5489456437353834e+01
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27 -2.0048516561480048e+00 1.7446299534047586e+01 -5.8315780776594286e+00
28 -4.7894277563898591e+00 -1.0406054767803472e+01 1.3027326650644638e-01
29 6.7942794125378638e+00 -7.0402447662441157e+00 5.7013048111529825e+00
1 4.9310604335655675e+01 3.4199456337672629e+00 -3.4718316191911057e+01
2 -8.0299317271452653e-01 -6.5454081333117946e+00 -5.2864006747626835e+00
3 -1.9345060126536413e+01 6.1006753750400385e+01 5.7988403049659354e+01
4 -1.1820957153105855e+01 -2.6960422682106511e+01 3.9253092142830441e+00
5 -3.5904516097808234e+01 -5.0433344031821257e+01 -1.9146190690682918e+01
6 5.0729808044888529e+01 -1.5704289267936559e+01 -3.6492333161602460e+01
7 -1.8043506480508533e+01 1.7038390298430201e+01 1.5517454554100727e+00
8 -1.5551557230614433e+01 -2.1587186230569756e+01 7.4584717878493237e+01
9 -1.4632477702925939e+01 1.7116769814092336e+01 3.5369096257061590e+00
10 5.0161578855418476e+00 3.2653366582115964e+01 -5.8914707964769271e+01
11 -2.0525187366514270e+01 -7.0595502886286194e+00 7.4984902661515953e+00
12 1.3522823846822874e+01 6.2519930281569565e+00 -2.6686365074578760e+01
13 3.0043118312383787e-01 7.8431307047189580e-01 4.5328641811452268e+00
14 9.6739544192179032e+00 -1.1603985265483175e+01 -3.9204779603734159e+00
15 6.5345389143893629e+00 -7.2391722622226151e+00 2.1740132205563661e+01
16 -2.0494503520587024e+00 1.3825967887607865e+01 6.7882109957643282e+00
17 3.5873870531468612e+00 -4.9641419029625649e+00 3.0180088465038741e+00
18 7.9531229968056660e-01 5.2629626038099619e+00 -2.0172278856982462e+01
19 -6.1997998900621516e+00 -7.5645532403308184e+00 8.4605117488474235e+00
20 5.4044875903815850e+00 2.3015906365208560e+00 1.1711767108135039e+01
21 7.6462488915955644e+00 8.9238353733854758e+00 -2.5489456437353780e+01
22 -1.3116042308945500e+01 -8.6583243315139331e+00 8.4434007553408730e+00
23 5.4697934173499361e+00 -2.6551104187154317e-01 1.7046055682012906e+01
24 -4.2497081893768822e+00 1.7742951160853970e+01 -1.0303002500248244e+01
25 -3.9777181560986214e+00 -1.2246864045350190e+01 1.7323644544198307e+00
26 8.2274263454755037e+00 -5.4960871155037818e+00 8.5706380458284137e+00
27 -2.0048516561480003e+00 1.7446299534047537e+01 -5.8315780776594144e+00
28 -4.7894277563898440e+00 -1.0406054767803441e+01 1.3027326650644755e-01
29 6.7942794125378443e+00 -7.0402447662440961e+00 5.7013048111529665e+00
...

9
unittest/force-styles/tests/angle-cosine.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:23 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle cosine
@ -17,7 +18,7 @@ angle_coeff: ! |
equilibrium: 4 3.141592653589793 3.141592653589793 3.141592653589793 3.141592653589793
extract: ! ""
natoms: 29
init_energy: 1347.86708569396
init_energy: 1347.8670856939623
init_stress: ! |2-
9.7042018787767176e+01 -4.8524910053092775e+01 -4.8517108734674437e+01 2.1991310128767722e+02 1.5350601447035655e+02 4.9763634294547245e+01
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 -1.3169752428031160e+01 1.0811335053602835e+02 -3.6826995619636030e+01
28 -2.8796447607995553e+01 -6.4642561032416026e+01 1.5016412228095177e+00
29 4.1966200036026713e+01 -4.3470789503612323e+01 3.5325354396826512e+01
run_energy: 1345.58352455998
run_energy: 1345.583524559977
run_stress: ! |2-
9.6442128885179770e+01 -4.8453952330886217e+01 -4.7988176554293645e+01 2.1952791027456863e+02 1.5268865805166467e+02 4.9751785588281081e+01
run_forces: ! |2

119
unittest/force-styles/tests/angle-cosine_delta.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:23 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
angle cosine/delta
@ -14,73 +15,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! ""
natoms: 29
init_energy: 20.6509813301781
init_energy: 20.65098133017812
init_stress: ! |2-
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4.0957903125808471e+01 -2.2499632589286236e+01 -1.8458270536522217e+01 3.4849378298981264e+01 -4.9327943096381759e+00 -2.6124108916945294e+00
init_forces: ! |2
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4 -4.3564633502451349e+00 -1.0062417183984063e+01 2.1642186242701555e+00
5 -1.5386439746171837e+01 -2.3440313238754001e+01 -1.0067874149174443e+01
6 9.6873286040902009e+00 6.5740743013877889e-02 -2.6313308270088607e+00
1 1.6023996455832325e+01 2.4226311046592137e+00 -1.8589204266697958e+01
2 -9.3711866901463381e-02 -7.5876216223294790e-01 -6.1013759002633705e-01
3 -6.0380408211033587e-01 2.6993032298913775e+01 2.7951913775716850e+01
4 -4.3564633502451269e+00 -1.0062417183984081e+01 2.1642186242701338e+00
5 -1.5386439746171822e+01 -2.3440313238754023e+01 -1.0067874149174445e+01
6 9.6873286040901903e+00 6.5740743013867231e-02 -2.6313308270088624e+00
7 -4.1923658452230708e+00 3.7873664481235689e+00 -9.2297211491112741e-01
8 -4.1328674241018017e+00 -1.3752082356191012e+01 9.4169257319147466e+00
8 -4.1328674241018124e+00 -1.3752082356191019e+01 9.4169257319147519e+00
9 -5.2849046978682424e+00 5.1551127779597277e+00 -6.0440022931290430e-02
10 8.5785584536205288e+00 1.9092658049053338e+01 -1.3500832217121994e+01
10 8.5785584536205555e+00 1.9092658049053345e+01 -1.3500832217122007e+01
11 -8.2548956740792931e+00 -3.8384442674446007e+00 4.3703985032254611e+00
12 -2.2390516462227898e+00 -2.4339015686808949e+00 -5.7125783103934324e+00
13 7.0748633959584506e-01 1.7495942830019429e+00 8.1749690284176868e-01
14 5.0293855034635966e+00 -4.3347315249911311e+00 -2.2794877131015276e+00
15 4.2836129602031878e+00 -2.6803643297135773e+00 7.8342386854077528e+00
16 -1.6475295059196176e+00 4.5975354658004237e+00 4.3681254253354007e-01
17 1.8816655220378866e+00 -2.5626545385335806e+00 1.3828524454567201e+00
18 1.6064693296025112e-01 1.6787555240920562e+00 -6.8129331975319971e+00
19 -1.9670041679005834e+00 -2.4504879220906073e+00 2.9176882347101909e+00
20 1.8063572349403323e+00 7.7173239799855109e-01 3.8952449628218062e+00
21 2.3714039975200185e+00 2.9686059791249670e+00 -8.8717809550958471e+00
22 -4.2227815913111986e+00 -2.8790902397071338e+00 3.1362978814995550e+00
23 1.8513775937911801e+00 -8.9515739417833140e-02 5.7354830735962921e+00
24 -1.4568411370574417e+00 5.6628278324597723e+00 -3.3714304805753397e+00
25 -1.1685952378028404e+00 -3.9152363566022146e+00 6.4031275969728974e-01
26 2.6254363748602820e+00 -1.7475914758575577e+00 2.7311177208780499e+00
27 -6.3244441950917540e-01 5.1918732409438526e+00 -1.7685243510997071e+00
28 -1.3828773692511795e+00 -3.1042973063575339e+00 7.2112563744889890e-02
29 2.0153217887603549e+00 -2.0875759345863187e+00 1.6964117873548172e+00
run_energy: 20.5727973982101
12 -2.2390516462227508e+00 -2.4339015686808576e+00 -5.7125783103934751e+00
13 7.0748633959583906e-01 1.7495942830019229e+00 8.1749690284178111e-01
14 5.0293855034635815e+00 -4.3347315249911471e+00 -2.2794877131015205e+00
15 4.2836129602031709e+00 -2.6803643297135835e+00 7.8342386854077670e+00
16 -1.6475295059196460e+00 4.5975354658004379e+00 4.3681254253354895e-01
17 1.8816655220378973e+00 -2.5626545385335930e+00 1.3828524454567255e+00
18 1.6064693296025290e-01 1.6787555240920624e+00 -6.8129331975320220e+00
19 -1.9670041679005905e+00 -2.4504879220906162e+00 2.9176882347102016e+00
20 1.8063572349403376e+00 7.7173239799855375e-01 3.8952449628218204e+00
21 2.3714039975200247e+00 2.9686059791249759e+00 -8.8717809550958702e+00
22 -4.2227815913112092e+00 -2.8790902397071427e+00 3.1362978814995639e+00
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24 -1.4568411370574479e+00 5.6628278324597936e+00 -3.3714304805753512e+00
25 -1.1685952378028448e+00 -3.9152363566022288e+00 6.4031275969729240e-01
26 2.6254363748602927e+00 -1.7475914758575648e+00 2.7311177208780588e+00
27 -6.3244441950917718e-01 5.1918732409438757e+00 -1.7685243510997146e+00
28 -1.3828773692511866e+00 -3.1042973063575481e+00 7.2112563744890223e-02
29 2.0153217887603638e+00 -2.0875759345863276e+00 1.6964117873548243e+00
run_energy: 20.572797398210106
run_stress: ! |2-
4.0414601145881797e+01 -2.2259720000355941e+01 -1.8154881145525859e+01 3.4356097430708736e+01 -5.1760682620031746e+00 -3.0219001073831366e+00
4.0414601145881797e+01 -2.2259720000355955e+01 -1.8154881145525852e+01 3.4356097430708779e+01 -5.1760682620031364e+00 -3.0219001073831251e+00
run_forces: ! |2
1 1.5854493147994463e+01 2.5625041903632990e+00 -1.8403707584219074e+01
2 -1.0778147157154860e-01 -8.7954374413254754e-01 -7.1033263283978343e-01
3 -3.5903740231366399e-01 2.6747382244473819e+01 2.7776094765308599e+01
4 -4.3667455132583095e+00 -9.9043336720964916e+00 2.2554137013680173e+00
5 -1.5435306686274910e+01 -2.3368620551346389e+01 -1.0071205010683155e+01
6 9.7004722937708081e+00 2.8185574443378769e-02 -2.6469111215932317e+00
1 1.5854493147994468e+01 2.5625041903632799e+00 -1.8403707584219106e+01
2 -1.0778147157154638e-01 -8.7954374413252623e-01 -7.1033263283976922e-01
3 -3.5903740231368531e-01 2.6747382244473858e+01 2.7776094765308645e+01
4 -4.3667455132582980e+00 -9.9043336720965058e+00 2.2554137013679947e+00
5 -1.5435306686274892e+01 -2.3368620551346410e+01 -1.0071205010683158e+01
6 9.7004722937707939e+00 2.8185574443369887e-02 -2.6469111215932326e+00
7 -4.2051376166149819e+00 3.8059875922956321e+00 -9.2948254913796591e-01
8 -4.0811558306056366e+00 -1.3725195219352727e+01 9.4305267102762294e+00
8 -4.0811558306056437e+00 -1.3725195219352738e+01 9.4305267102762365e+00
9 -5.3018040121457650e+00 5.1712375236873847e+00 -5.5170438746634645e-02
10 8.5884631851414461e+00 1.8977169595422655e+01 -1.3503733846157104e+01
10 8.5884631851414728e+00 1.8977169595422669e+01 -1.3503733846157115e+01
11 -8.2489793835708181e+00 -3.8307795657532537e+00 4.3670355271621792e+00
12 -2.2854196014067192e+00 -2.5730964210485894e+00 -5.5327026624884059e+00
13 6.8857552776933595e-01 1.7099649678302427e+00 8.4476951940004152e-01
14 5.0388676050555610e+00 -4.1380632752237574e+00 -2.2619786920581975e+00
15 4.2713089863647529e+00 -2.6164691252678391e+00 7.6327855841331669e+00
16 -1.6264161996020330e+00 4.5902884407035538e+00 4.2906258286847176e-01
17 1.8756029712680160e+00 -2.5566185549983746e+00 1.3795361474068404e+00
18 1.5949074618033343e-01 1.6020315457790026e+00 -6.4757984092122172e+00
19 -1.8652368265982293e+00 -2.3286173150011660e+00 2.7801057275919874e+00
20 1.7057460804178959e+00 7.2658576922216334e-01 3.6956926816202298e+00
21 2.3015994659382839e+00 2.8609989652412136e+00 -8.6002184142673883e+00
22 -4.0843967543541453e+00 -2.7748751066344628e+00 3.0465239349836288e+00
23 1.7827972884158614e+00 -8.6123858606750758e-02 5.5536944792837595e+00
24 -1.4105671680157137e+00 5.4757757163247867e+00 -3.2567653472769451e+00
25 -1.1213719131694582e+00 -3.7848791001392357e+00 6.1939772997236853e-01
26 2.5319390811851719e+00 -1.6908966161855510e+00 2.6373676173045766e+00
27 -6.3028932344593258e-01 5.1333019072248991e+00 -1.7384473964198532e+00
28 -1.3620336377103737e+00 -3.0692701554272013e+00 6.6735136389115601e-02
29 1.9923229611563062e+00 -2.0640317517976978e+00 1.6717122600307377e+00
12 -2.2854196014066837e+00 -2.5730964210485521e+00 -5.5327026624884477e+00
13 6.8857552776933151e-01 1.7099649678302227e+00 8.4476951940005041e-01
14 5.0388676050555423e+00 -4.1380632752237698e+00 -2.2619786920581912e+00
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16 -1.6264161996020632e+00 4.5902884407035716e+00 4.2906258286847709e-01
17 1.8756029712680284e+00 -2.5566185549983906e+00 1.3795361474068475e+00
18 1.5949074618033343e-01 1.6020315457790089e+00 -6.4757984092122420e+00
19 -1.8652368265982364e+00 -2.3286173150011749e+00 2.7801057275919980e+00
20 1.7057460804179030e+00 7.2658576922216600e-01 3.6956926816202440e+00
21 2.3015994659382928e+00 2.8609989652412211e+00 -8.6002184142674114e+00
22 -4.0843967543541595e+00 -2.7748751066344699e+00 3.0465239349836377e+00
23 1.7827972884158667e+00 -8.6123858606751036e-02 5.5536944792837737e+00
24 -1.4105671680157181e+00 5.4757757163248080e+00 -3.2567653472769562e+00
25 -1.1213719131694626e+00 -3.7848791001392499e+00 6.1939772997237075e-01
26 2.5319390811851807e+00 -1.6908966161855581e+00 2.6373676173045855e+00
27 -6.3028932344593613e-01 5.1333019072249222e+00 -1.7384473964198608e+00
28 -1.3620336377103808e+00 -3.0692701554272155e+00 6.6735136389115879e-02
29 1.9923229611563169e+00 -2.0640317517977067e+00 1.6717122600307448e+00
...

9
unittest/force-styles/tests/angle-cosine_shift.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:23 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
angle cosine/shift
@ -17,7 +18,7 @@ angle_coeff: ! |
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: -2039.67450933491
init_energy: -2039.6745093349107
init_stress: ! |2-
2.2236590310678018e+01 -2.1731920007845627e+01 -5.0467030283239134e-01 2.2818792439800895e+01 -6.9536967934807379e+00 -2.1412469755446228e-01
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 -7.1800548840952522e-02 5.8942625899320822e-01 -2.0077814766093691e-01
28 -1.5699617393892926e-01 -3.5242662198670610e-01 8.1868406068466293e-03
29 2.2879672277988178e-01 -2.3699963700650206e-01 1.9259130705409028e-01
run_energy: -2039.70992482657
run_energy: -2039.7099248265658
run_stress: ! |2-
2.1884369028041654e+01 -2.1572961501206787e+01 -3.1140752683487311e-01 2.2503542416936284e+01 -7.1010323713779107e+00 -4.7667733522911088e-01
run_forces: ! |2

7
unittest/force-styles/tests/angle-cosine_shift_exp.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle cosine/shift/exp
@ -50,7 +51,7 @@ init_forces: ! |2
27 -1.6606843149042227e-01 1.3632917281328529e+00 -4.6438241208243458e-01
28 -3.6311851060900069e-01 -8.1513215809039241e-01 1.8935451056965480e-02
29 5.2918694209942296e-01 -5.4815957004246063e-01 4.4544696102546910e-01
run_energy: -2037.80459205009
run_energy: -2037.8045920500874
run_stress: ! |2-
3.0879668883081692e+01 -4.0694932235648714e+01 9.8152633525670350e+00 2.4448196341774814e+01 -4.5553409231643682e+00 5.0039677219877552e+00
run_forces: ! |2

119
unittest/force-styles/tests/angle-cosine_squared.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle cosine/squared
@ -14,73 +15,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! ""
natoms: 29
init_energy: 36.0116244857696
init_energy: 36.01162448576962
init_stress: ! |2-
8.2725682858254814e+01 -6.8273473783801748e+01 -1.4452209074453092e+01 7.7211820652748884e+01 -2.5730361871697109e+01 -4.8550526943318175e+00
8.2725682858254856e+01 -6.8273473783801762e+01 -1.4452209074453098e+01 7.7211820652748969e+01 -2.5730361871697024e+01 -4.8550526943318051e+00
init_forces: ! |2
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2 -9.6870113058109242e-01 -7.8433371215415635e+00 -6.3070024406835765e+00
3 -9.2887870880926160e-01 5.3520449092007297e+01 5.1945694004505512e+01
4 -1.3446595520418755e+01 -2.2181069771530421e+01 1.0187597408474065e+01
5 -3.9879387313832964e+01 -4.8090587210852910e+01 -2.2283342123406275e+01
6 3.5485163529718072e+01 -5.1574456061476726e+00 -1.9921134582499548e+01
1 3.9967364035766622e+01 8.6912955121737685e+00 -3.1895072718403618e+01
2 -9.6870113058108842e-01 -7.8433371215415324e+00 -6.3070024406835508e+00
3 -9.2887870880929801e-01 5.3520449092007375e+01 5.1945694004505597e+01
4 -1.3446595520418740e+01 -2.2181069771530449e+01 1.0187597408474025e+01
5 -3.9879387313832936e+01 -4.8090587210852945e+01 -2.2283342123406275e+01
6 3.5485163529718058e+01 -5.1574456061476903e+00 -1.9921134582499548e+01
7 -1.3113357770588081e+01 1.1704818642812134e+01 -2.8585672059625198e+00
8 -7.5834275795270720e+00 -2.7651000658863325e+01 5.5534056932796943e+01
8 -7.5834275795270933e+00 -2.7651000658863346e+01 5.5534056932796958e+01
9 -1.3472959118352961e+01 1.3914938083600443e+01 -3.4218403222459060e-01
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10 1.2247520733235303e+01 4.1033325862807864e+01 -5.0764387285481320e+01
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18 1.4133855043441645e-01 1.4769835186809783e+00 -5.9940771018886343e+00
19 -1.7305871495119738e+00 -2.1559603061393431e+00 2.5670071511139465e+00
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21 3.1048427588597933e+00 3.8867501226417454e+00 -1.1615686270844733e+01
22 -5.5288229503451953e+00 -3.7695485426384652e+00 4.1063065497000011e+00
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26 2.1023516416108494e+00 -1.3994061495128705e+00 2.1869773264743495e+00
27 -2.5470038587839250e-01 2.0908906413094188e+00 -7.1222675189387996e-01
28 -5.5691755465898818e-01 -1.2501742404876248e+00 2.9041441818330599e-02
29 8.1161794053738068e-01 -8.4071640082179400e-01 6.8318531007554939e-01
run_energy: 35.7964731709877
12 -9.1828648227776988e+00 -9.9772460049552336e+00 -8.2675858964899867e+00
13 2.5145600252057023e+00 6.3654259163401594e+00 -1.8817284503281773e-01
14 1.4059070105311509e+01 -8.7509516574438209e+00 -6.1079079436202601e+00
15 1.1315677074901195e+01 -5.6933727403424967e+00 1.6802631741136228e+01
16 7.2828609161899882e-01 8.8805455458997216e+00 4.5572456695616728e+00
17 1.3295389605285957e+00 -1.8107091889879587e+00 9.7708980760074582e-01
18 1.4133855043441823e-01 1.4769835186809903e+00 -5.9940771018886831e+00
19 -1.7305871495119884e+00 -2.1559603061393608e+00 2.5670071511139674e+00
20 1.5892485990775702e+00 6.7897678745837042e-01 3.4270699507747162e+00
21 3.1048427588598053e+00 3.8867501226417613e+00 -1.1615686270844780e+01
22 -5.5288229503452175e+00 -3.7695485426384807e+00 4.1063065497000180e+00
23 2.4239801914854122e+00 -1.1720158000328063e-01 7.5093797211447626e+00
24 -1.1665841097451679e+00 4.5345815666034062e+00 -2.6997159303819274e+00
25 -9.3576753186570205e-01 -3.1351754170905228e+00 5.1273860390755788e-01
26 2.1023516416108698e+00 -1.3994061495128833e+00 2.1869773264743695e+00
27 -2.5470038587839849e-01 2.0908906413094668e+00 -7.1222675189389639e-01
28 -5.5691755465900084e-01 -1.2501742404876537e+00 2.9041441818331265e-02
29 8.1161794053739933e-01 -8.4071640082181331e-01 6.8318531007556516e-01
run_energy: 35.79647317098771
run_stress: ! |2-
8.1386079163985897e+01 -6.7672385446129056e+01 -1.3713693717856859e+01 7.5931272732679375e+01 -2.6246397151461188e+01 -5.8523230432862601e+00
8.1386079163985940e+01 -6.7672385446129070e+01 -1.3713693717856865e+01 7.5931272732679474e+01 -2.6246397151461110e+01 -5.8523230432862299e+00
run_forces: ! |2
1 3.9504298737934299e+01 9.0362064390205923e+00 -3.1339457751434480e+01
2 -1.0002265079899280e+00 -8.1563440981107718e+00 -6.5866597501694137e+00
3 -2.9707237672744302e-01 5.2915623881067980e+01 5.1462135248962241e+01
4 -1.3474759165646581e+01 -2.1796354081389847e+01 1.0404041775592727e+01
5 -3.9969510582025805e+01 -4.7883964205194445e+01 -2.2295653940762463e+01
6 3.5513144692452883e+01 -5.2230478544001331e+00 -1.9967331414759983e+01
1 3.9504298737934313e+01 9.0362064390205674e+00 -3.1339457751434537e+01
2 -1.0002265079899235e+00 -8.1563440981107398e+00 -6.5866597501693889e+00
3 -2.9707237672747233e-01 5.2915623881068072e+01 5.1462135248962333e+01
4 -1.3474759165646567e+01 -2.1796354081389875e+01 1.0404041775592695e+01
5 -3.9969510582025791e+01 -4.7883964205194495e+01 -2.2295653940762470e+01
6 3.5513144692452862e+01 -5.2230478544001508e+00 -1.9967331414759990e+01
7 -1.3141080293140208e+01 1.1737017796016362e+01 -2.8719233967504918e+00
8 -7.5072163530686016e+00 -2.7612742492512091e+01 5.5531252764148959e+01
8 -7.5072163530686158e+00 -2.7612742492512112e+01 5.5531252764148974e+01
9 -1.3496615614426194e+01 1.3939678288256896e+01 -3.3102772174179584e-01
10 1.2306280437647038e+01 4.0751132927235759e+01 -5.0707025556664895e+01
10 1.2306280437647091e+01 4.0751132927235773e+01 -5.0707025556664917e+01
11 -1.9057013299568268e+01 -6.9239381290868431e+00 8.9185294031013740e+00
12 -9.2656690702987667e+00 -1.0263709057962135e+01 -7.8624630945648750e+00
13 2.4489502984114528e+00 6.2284887545653573e+00 -8.8034212951717095e-02
14 1.4050613823675080e+01 -8.2707042101779802e+00 -6.0540825820707997e+00
15 1.1284464526661036e+01 -5.5287408576449808e+00 1.6299463854690750e+01
16 7.8869229788968109e-01 8.8407924519403771e+00 4.5226970079595503e+00
17 1.3127184482203083e+00 -1.7893955516240998e+00 9.6553936741530322e-01
18 1.2694956105094679e-01 1.2751722153999723e+00 -5.1545565105565174e+00
19 -1.4846968851065028e+00 -1.8535321439652668e+00 2.2128825320928631e+00
20 1.3577473240555560e+00 5.7835992856529450e-01 2.9416739784636539e+00
21 2.9244787860493995e+00 3.6352659652262287e+00 -1.0927678024393749e+01
22 -5.1895978704720935e+00 -3.5257644330904849e+00 3.8710622844172722e+00
23 2.2651190844226941e+00 -1.0950153213574376e-01 7.0566157399764782e+00
24 -1.0411087961103460e+00 4.0415481427544702e+00 -2.4037464775633905e+00
25 -8.2768762397509377e-01 -2.7935515297939277e+00 4.5714842187279736e-01
26 1.8687964200854397e+00 -1.2479966129605424e+00 1.9465980556905931e+00
27 -2.3770330946966578e-01 1.9359478428067436e+00 -6.5562900876955288e-01
28 -5.1370135722491139e-01 -1.1575378709264035e+00 2.5153324043681036e-02
29 7.5140466669457717e-01 -7.7840997188034011e-01 6.3047568472587190e-01
12 -9.2656690702987063e+00 -1.0263709057962082e+01 -7.8624630945649550e+00
13 2.4489502984114413e+00 6.2284887545653271e+00 -8.8034212951693114e-02
14 1.4050613823675054e+01 -8.2707042101780051e+00 -6.0540825820707909e+00
15 1.1284464526661015e+01 -5.5287408576449932e+00 1.6299463854690782e+01
16 7.8869229788963136e-01 8.8407924519404091e+00 4.5226970079595601e+00
17 1.3127184482203269e+00 -1.7893955516241253e+00 9.6553936741531721e-01
18 1.2694956105094768e-01 1.2751722153999840e+00 -5.1545565105565654e+00
19 -1.4846968851065168e+00 -1.8535321439652841e+00 2.2128825320928840e+00
20 1.3577473240555691e+00 5.7835992856529994e-01 2.9416739784636818e+00
21 2.9244787860494128e+00 3.6352659652262442e+00 -1.0927678024393799e+01
22 -5.1895978704721166e+00 -3.5257644330905000e+00 3.8710622844172891e+00
23 2.2651190844227038e+00 -1.0950153213574421e-01 7.0566157399765093e+00
24 -1.0411087961103569e+00 4.0415481427545128e+00 -2.4037464775634154e+00
25 -8.2768762397510254e-01 -2.7935515297939570e+00 4.5714842187280236e-01
26 1.8687964200854594e+00 -1.2479966129605558e+00 1.9465980556906133e+00
27 -2.3770330946967155e-01 1.9359478428067920e+00 -6.5562900876956920e-01
28 -5.1370135722492427e-01 -1.1575378709264323e+00 2.5153324043681646e-02
29 7.5140466669459582e-01 -7.7840997188035954e-01 6.3047568472588755e-01
...

9
unittest/force-styles/tests/angle-cross.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle cross
@ -17,7 +18,7 @@ angle_coeff: ! |
equilibrium: 4 1.8675022996339325 1.911135530933791 1.7139133254584316 1.7435839227423353
extract: ! ""
natoms: 29
init_energy: -138.932277153618
init_energy: -138.93227715361755
init_stress: ! |-
-4.2805178950841440e+02 -6.8931627675603272e+02 -1.3391464673179194e+03 1.7315796064284467e+02 -4.7373177498509762e+01 -1.2493656046964831e+02
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 4.7585743845211717e+01 1.8785871750636648e+01 2.1506067119647888e+01
28 -4.9785651292999155e+01 1.9503981519706528e+00 -2.8387090726034970e+01
29 2.1999074477874405e+00 -2.0736269902607301e+01 6.8810236063870809e+00
run_energy: -143.17285626124
run_energy: -143.17285626124033
run_stress: ! |-
-4.2136943025425171e+02 -6.8143523471945389e+02 -1.3373080481523612e+03 1.7225234470532837e+02 -5.0415065989752279e+01 -1.2628092326319543e+02
run_forces: ! |2

9
unittest/force-styles/tests/angle-fourier.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle fourier
@ -17,7 +18,7 @@ angle_coeff: ! |
equilibrium: 4 3.141592653589793 1.5707963267948966 1.5707963267948966 1.8234765819369754
extract: ! ""
natoms: 29
init_energy: 400.840366320102
init_energy: 400.84036632010225
init_stress: ! |-
-3.4848246942069039e+01 -6.9916377270952140e+01 1.0476462421302121e+02 7.3441393659189799e+01 -2.0375978361282911e+01 1.2021327066292979e+01
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 400.532578826681
run_energy: 400.53257882668106
run_stress: ! |-
-3.5033990243752221e+01 -6.9683360450913014e+01 1.0471735069466519e+02 7.3091958599418575e+01 -2.0600460353197874e+01 1.1646840154687229e+01
run_forces: ! |2

15
unittest/force-styles/tests/angle-gaussian.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle gaussian
@ -17,7 +18,7 @@ angle_coeff: ! |
equilibrium: 4 1.5376350710070041 1.4887658519511628 1.5376350710070041 1.4887658519511628
extract: ! ""
natoms: 29
init_energy: 57.7940091589437
init_energy: 57.794009158943744
init_stress: ! |2-
1.8540667929702014e-02 -2.1128225814185397e-02 2.5875578844833853e-03 1.9120388327532396e-02 4.4564216146325795e-03 9.8400107526492309e-03
init_forces: ! |2
@ -52,12 +53,12 @@ init_forces: ! |2
29 3.6388435810152746e-03 -3.7693048980153125e-03 3.0630230753232656e-03
run_energy: 57.7939328926191
run_stress: ! |2-
1.8333297775264226e-02 -2.1096486667701031e-02 2.7631888924368117e-03 1.9016013391593267e-02 4.3940373471828961e-03 9.6831700037143531e-03
1.8333297775264226e-02 -2.1096486667701031e-02 2.7631888924368117e-03 1.9016013391593270e-02 4.3940373471828970e-03 9.6831700037143548e-03
run_forces: ! |2
1 1.9869422162142472e-03 -1.9353557824978272e-04 -2.3006702071328641e-03
1 1.9869422162142486e-03 -1.9353557824978353e-04 -2.3006702071328633e-03
2 3.3476059893797837e-05 2.7319932557553025e-04 2.2063210015606759e-04
3 -3.4876540425126176e-04 2.0590710647431592e-03 3.3392846732858885e-03
4 -4.7868102566407460e-04 -1.0516647507108046e-03 2.6031681319326416e-04
3 -3.4876540425126285e-04 2.0590710647431618e-03 3.3392846732858885e-03
4 -4.7868102566407493e-04 -1.0516647507108072e-03 2.6031681319326361e-04
5 -1.6499221858598965e-03 -1.9312689427161936e-03 -9.0479891915083840e-04
6 7.7122074651881124e-03 -8.1501276471632952e-03 -1.0025269020742612e-02
7 -4.2683877840090532e-03 3.8176212404067746e-03 -9.3444409464597659e-04

119
unittest/force-styles/tests/angle-harmonic.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 7.5e-13
skip_tests:
prerequisites: ! |
atom full
angle harmonic
@ -14,73 +15,73 @@ angle_coeff: ! |
2 45.0 111.0
3 50.0 120.0
4 100.0 108.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_energy: 41.53081789649104
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026529e+01 -2.5347135708427588e+00 9.2043419883119697e+01 -2.8187238090404989e+01 -1.5291148024927028e+00
8.9723357320869297e+01 -8.7188643750026529e+01 -2.5347135708427655e+00 9.2043419883119782e+01 -2.8187238090404904e+01 -1.5291148024926793e+00
init_forces: ! |2
1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01
2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00
3 -5.9057050592858884e+00 5.3263619873546183e+01 5.2353380124691370e+01
4 -1.6032230038990651e+01 -2.4560529343731371e+01 1.2891625920422349e+01
5 -4.4802331573497668e+01 -4.8300919461089343e+01 -2.3310767889219321e+01
6 4.7083124388174838e+01 -9.5212933434476135e+00 -3.2526392870546800e+01
1 4.7865489310693540e+01 7.8760925902181516e+00 -3.2694525514709866e+01
2 -1.1124882516177341e+00 -9.0075464203887403e+00 -7.2431691227364459e+00
3 -5.9057050592859328e+00 5.3263619873546261e+01 5.2353380124691469e+01
4 -1.6032230038990633e+01 -2.4560529343731403e+01 1.2891625920422307e+01
5 -4.4802331573497639e+01 -4.8300919461089379e+01 -2.3310767889219324e+01
6 4.7083124388174824e+01 -9.5212933434476312e+00 -3.2526392870546800e+01
7 -1.6208182775476303e+01 1.4458587960739102e+01 -3.5314745459502710e+00
8 -6.5664612141880827e+00 -2.5126850154274180e+01 8.2187944731423329e+01
8 -6.5664612141881040e+00 -2.5126850154274202e+01 8.2187944731423329e+01
9 -1.5504395262358301e+01 1.6121044185227817e+01 -4.2007069622477866e-01
10 9.9863759179364777e+00 4.1873540105704535e+01 -6.6085640966037388e+01
10 9.9863759179365275e+00 4.1873540105704549e+01 -6.6085640966037403e+01
11 -2.0441876158908627e+01 -6.5186824168985984e+00 9.0023620309811072e+00
12 -1.0772126658369636e+01 -1.0807367300158273e+01 -9.6049647456797036e+00
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14 1.5267407478336423e+01 -9.4754911480231527e+00 -6.6307012925544306e+00
15 1.2402914209534794e+01 -6.2644630791613860e+00 1.8484576795819905e+01
16 3.8927757686513598e-01 1.0690061587911142e+01 6.1542759189377589e+00
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18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00
19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00
20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00
21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01
22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00
23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00
24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00
25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01
26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00
27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01
28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01
run_energy: 41.2832373902946
12 -1.0772126658369565e+01 -1.0807367300158219e+01 -9.6049647456797871e+00
13 2.8847886813946291e+00 7.2973241014859198e+00 -1.0414233993842981e-01
14 1.5267407478336393e+01 -9.4754911480231776e+00 -6.6307012925544200e+00
15 1.2402914209534773e+01 -6.2644630791613967e+00 1.8484576795819933e+01
16 3.8927757686508357e-01 1.0690061587911176e+01 6.1542759189377696e+00
17 1.4664194297570785e+00 -1.9971277376602425e+00 1.0776844613215999e+00
18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990434e+00
19 -1.9328033033421670e+00 -2.4078805870919706e+00 2.8669575541313534e+00
20 1.7749495845934338e+00 7.5831406587195394e-01 3.8275172235676900e+00
21 3.4186149299343742e+00 4.2795410364249484e+00 -1.2789555411020650e+01
22 -6.0875600315279677e+00 -4.1504951869796605e+00 4.5212856070195766e+00
23 2.6689451015935934e+00 -1.2904584944528752e-01 8.2682698040010738e+00
24 -1.3053945393770587e+00 5.0741459325183271e+00 -3.0209518576073018e+00
25 -1.0471133765834284e+00 -3.5082261409793856e+00 5.7374874908501228e-01
26 2.3525079159604871e+00 -1.5659197915389413e+00 2.4472031085222894e+00
27 -2.8720725187343754e-01 2.3577465459557132e+00 -8.0312673032168869e-01
28 -6.2799575211500369e-01 -1.4097313073755862e+00 3.2747938980616453e-02
29 9.1520300398844123e-01 -9.4801523858012704e-01 7.7037879134107223e-01
run_energy: 41.28323739029463
run_stress: ! |2-
8.8236221596506653e+01 -8.6492260623309548e+01 -1.7439609731970818e+00 9.0601855980531212e+01 -2.8735005690485036e+01 -2.6097632235197925e+00
8.8236221596506681e+01 -8.6492260623309562e+01 -1.7439609731970940e+00 9.0601855980531312e+01 -2.8735005690484968e+01 -2.6097632235197477e+00
run_forces: ! |2
1 4.7316793853445823e+01 8.2815577813110419e+00 -3.2021703111755414e+01
2 -1.1508196824491370e+00 -9.3814982172707779e+00 -7.5761211707510405e+00
3 -5.1083163691832354e+00 5.2667553294971555e+01 5.1784852458007521e+01
4 -1.6078177452606020e+01 -2.4156048365236188e+01 1.3140924677013139e+01
5 -4.4915734474022308e+01 -4.8095168640411785e+01 -2.3331149037574153e+01
6 4.7077916942842364e+01 -9.5906213020089943e+00 -3.2570331503075479e+01
1 4.7316793853445830e+01 8.2815577813110188e+00 -3.2021703111755464e+01
2 -1.1508196824491330e+00 -9.3814982172707460e+00 -7.5761211707510139e+00
3 -5.1083163691832576e+00 5.2667553294971619e+01 5.1784852458007592e+01
4 -1.6078177452605999e+01 -2.4156048365236213e+01 1.3140924677013103e+01
5 -4.4915734474022280e+01 -4.8095168640411821e+01 -2.3331149037574161e+01
6 4.7077916942842350e+01 -9.5906213020090156e+00 -3.2570331503075487e+01
7 -1.6228599672412471e+01 1.4485102617342370e+01 -3.5441153194985300e+00
8 -6.5097893981550552e+00 -2.5117582302614508e+01 8.2131369512415986e+01
8 -6.5097893981550730e+00 -2.5117582302614530e+01 8.2131369512416001e+01
9 -1.5527440970965937e+01 1.6147270375910470e+01 -4.0812004993325646e-01
10 1.0070812216240931e+01 4.1571532807578770e+01 -6.5968810328796309e+01
10 1.0070812216240984e+01 4.1571532807578805e+01 -6.5968810328796337e+01
11 -2.0431584971707451e+01 -6.4817395192247664e+00 8.9879981618991636e+00
12 -1.0884695976714742e+01 -1.1067390190389069e+01 -9.1551242768939716e+00
13 2.8052913970098916e+00 7.1296301666595223e+00 1.3173039168658640e-02
14 1.5254877537873556e+01 -8.9700095533297102e+00 -6.5719846903613259e+00
15 1.2392009100171009e+01 -6.0827695435257185e+00 1.7929674392339564e+01
16 4.7158712437382944e-01 1.0631038523396501e+01 6.0960085687560248e+00
17 1.4458707962589461e+00 -1.9708579331587084e+00 1.0634586790394374e+00
18 1.4201882413835776e-01 1.4265339757773212e+00 -5.7663956896747468e+00
19 -1.6609130686729214e+00 -2.0735307593210943e+00 2.4755525101126916e+00
20 1.5188942445345637e+00 6.4699678354377321e-01 3.2908431795620547e+00
21 3.2242729509516277e+00 4.0079233768385976e+00 -1.2047892238650938e+01
22 -5.7215184687399532e+00 -3.8871624402883245e+00 4.2679223469272056e+00
23 2.4972455177883255e+00 -1.2076093655027353e-01 7.7799698917237325e+00
24 -1.1661978296905358e+00 4.5271404898674401e+00 -2.6925565853369919e+00
25 -9.2712094527151212e-01 -3.1291890525016810e+00 5.1208215565053306e-01
26 2.0933187749620479e+00 -1.3979514373657593e+00 2.1804744296864591e+00
27 -2.6804542538019893e-01 2.1830651328697592e+00 -7.3931790038943679e-01
28 -5.7927072943126978e-01 -1.3052929090347605e+00 2.8365455885795143e-02
29 8.4731615481146871e-01 -8.7777222383499887e-01 7.1095244450364159e-01
12 -1.0884695976714678e+01 -1.1067390190389006e+01 -9.1551242768940568e+00
13 2.8052913970098801e+00 7.1296301666594912e+00 1.3173039168682621e-02
14 1.5254877537873529e+01 -8.9700095533297350e+00 -6.5719846903613162e+00
15 1.2392009100170984e+01 -6.0827695435257292e+00 1.7929674392339596e+01
16 4.7158712437377481e-01 1.0631038523396533e+01 6.0960085687560355e+00
17 1.4458707962589659e+00 -1.9708579331587350e+00 1.0634586790394520e+00
18 1.4201882413835909e-01 1.4265339757773337e+00 -5.7663956896747992e+00
19 -1.6609130686729365e+00 -2.0735307593211125e+00 2.4755525101127143e+00
20 1.5188942445345774e+00 6.4699678354377899e-01 3.2908431795620849e+00
21 3.2242729509516406e+00 4.0079233768386153e+00 -1.2047892238650988e+01
22 -5.7215184687399772e+00 -3.8871624402883409e+00 4.2679223469272234e+00
23 2.4972455177883366e+00 -1.2076093655027398e-01 7.7799698917237645e+00
24 -1.1661978296905471e+00 4.5271404898674854e+00 -2.6925565853370195e+00
25 -9.2712094527152167e-01 -3.1291890525017125e+00 5.1208215565053827e-01
26 2.0933187749620688e+00 -1.3979514373657731e+00 2.1804744296864813e+00
27 -2.6804542538020537e-01 2.1830651328698103e+00 -7.3931790038945400e-01
28 -5.7927072943128310e-01 -1.3052929090347909e+00 2.8365455885795865e-02
29 8.4731615481148848e-01 -8.7777222383501941e-01 7.1095244450365813e-01
...

117
unittest/force-styles/tests/angle-hybrid.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle harmonic
@ -15,73 +16,73 @@ angle_coeff: ! |
2 cosine/shift 45.0 111.0
3 cosine/shift 50.0 120.0
4 harmonic 100.0 108.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! ""
natoms: 29
init_energy: -669.446517131318
init_energy: -669.4465171313176
init_stress: ! |2-
1.1051961830323793e+02 -7.7252863271262299e+01 -3.3266755031975606e+01 7.0840668443491779e+01 -3.2285179825521766e+01 -8.4954399672475240e+00
1.1051961830323796e+02 -7.7252863271262314e+01 -3.3266755031975620e+01 7.0840668443491879e+01 -3.2285179825521674e+01 -8.4954399672475063e+00
init_forces: ! |2
1 4.7865489310693519e+01 7.8760925902181782e+00 -3.2694525514709809e+01
2 -1.1124882516177386e+00 -9.0075464203887741e+00 -7.2431691227364725e+00
3 -7.8464038683293458e+00 5.3597306198902082e+01 4.5949203134963497e+01
4 -1.7139238879078722e+01 -2.2545410094742259e+01 1.5248026546532433e+01
5 -4.3688256328733658e+01 -4.9752032532686762e+01 -2.3529307815343643e+01
6 2.8648764882943190e+01 1.2337790027065864e+01 -5.2639289744319786e+00
1 4.7865489310693540e+01 7.8760925902181516e+00 -3.2694525514709866e+01
2 -1.1124882516177341e+00 -9.0075464203887403e+00 -7.2431691227364459e+00
3 -7.8464038683293884e+00 5.3597306198902160e+01 4.5949203134963597e+01
4 -1.7139238879078704e+01 -2.2545410094742291e+01 1.5248026546532390e+01
5 -4.3688256328733630e+01 -4.9752032532686798e+01 -2.3529307815343646e+01
6 2.8648764882943176e+01 1.2337790027065846e+01 -5.2639289744319822e+00
7 -4.0343336515091934e+00 3.5987946950438578e+00 -8.7899903829119208e-01
8 -1.6174053254902834e+01 -2.2525177258640070e+01 3.0320903941419374e+01
8 -1.6174053254902855e+01 -2.2525177258640088e+01 3.0320903941419388e+01
9 -3.8661516758898671e+00 4.0199545660210578e+00 -1.0475700025519963e-01
10 -3.0032116527868182e+00 4.1994567576444879e+01 -2.5298415596686368e+01
10 -3.0032116527867685e+00 4.1994567576444901e+01 -2.5298415596686390e+01
11 -5.0638585095561384e+00 -1.5891547554535275e+00 2.2144297567629816e+00
12 -6.1790965307809529e+00 -1.1264206622804947e+01 -1.1188782345140234e+01
13 3.4429826666366048e+00 8.7466730778639725e+00 -9.1039098685779152e-01
14 8.3991712605582194e+00 -1.5193439937013558e+01 -4.4309323454131615e+00
15 1.5624743100389253e+01 -5.1855624450998707e+00 1.5692344788719437e+01
16 2.6595219522074176e+00 6.8884790729300924e+00 1.0406161101465226e+00
17 1.4664194297570587e+00 -1.9971277376602155e+00 1.0776844613215855e+00
18 1.5785371874873189e-01 1.6495665212200037e+00 -6.6944747776989910e+00
19 -1.9328033033421517e+00 -2.4078805870919515e+00 2.8669575541313312e+00
20 1.7749495845934198e+00 7.5831406587194772e-01 3.8275172235676602e+00
21 3.4186149299343622e+00 4.2795410364249307e+00 -1.2789555411020601e+01
22 -6.0875600315279446e+00 -4.1504951869796436e+00 4.5212856070195588e+00
23 2.6689451015935823e+00 -1.2904584944528708e-01 8.2682698040010418e+00
24 -1.3053945393770472e+00 5.0741459325182818e+00 -3.0209518576072751e+00
25 -1.0471133765834191e+00 -3.5082261409793545e+00 5.7374874908500728e-01
26 2.3525079159604663e+00 -1.5659197915389276e+00 2.4472031085222676e+00
27 -2.8720725187343144e-01 2.3577465459556626e+00 -8.0312673032167137e-01
28 -6.2799575211499037e-01 -1.4097313073755557e+00 3.2747938980615732e-02
29 9.1520300398842180e-01 -9.4801523858010661e-01 7.7037879134105569e-01
12 -6.1790965307808854e+00 -1.1264206622804886e+01 -1.1188782345140316e+01
13 3.4429826666365924e+00 8.7466730778639423e+00 -9.1039098685776532e-01
14 8.3991712605581892e+00 -1.5193439937013583e+01 -4.4309323454131508e+00
15 1.5624743100389232e+01 -5.1855624450998814e+00 1.5692344788719465e+01
16 2.6595219522073652e+00 6.8884790729301244e+00 1.0406161101465337e+00
17 1.4664194297570785e+00 -1.9971277376602425e+00 1.0776844613215999e+00
18 1.5785371874873322e-01 1.6495665212200166e+00 -6.6944747776990434e+00
19 -1.9328033033421670e+00 -2.4078805870919706e+00 2.8669575541313534e+00
20 1.7749495845934338e+00 7.5831406587195394e-01 3.8275172235676900e+00
21 3.4186149299343742e+00 4.2795410364249484e+00 -1.2789555411020650e+01
22 -6.0875600315279677e+00 -4.1504951869796605e+00 4.5212856070195766e+00
23 2.6689451015935934e+00 -1.2904584944528752e-01 8.2682698040010738e+00
24 -1.3053945393770587e+00 5.0741459325183271e+00 -3.0209518576073018e+00
25 -1.0471133765834284e+00 -3.5082261409793856e+00 5.7374874908501228e-01
26 2.3525079159604871e+00 -1.5659197915389413e+00 2.4472031085222894e+00
27 -2.8720725187343754e-01 2.3577465459557132e+00 -8.0312673032168869e-01
28 -6.2799575211500369e-01 -1.4097313073755862e+00 3.2747938980616453e-02
29 9.1520300398844123e-01 -9.4801523858012704e-01 7.7037879134107223e-01
run_energy: -669.682915883011
run_stress: ! |2-
1.0910827460635431e+02 -7.6717747945181756e+01 -3.2390526661172551e+01 6.9397333601070585e+01 -3.2919024520896613e+01 -9.3879103935841197e+00
1.0910827460635434e+02 -7.6717747945181770e+01 -3.2390526661172565e+01 6.9397333601070656e+01 -3.2919024520896521e+01 -9.3879103935840877e+00
run_forces: ! |2
1 4.7317043425228775e+01 8.2803400468351640e+00 -3.2022741474282327e+01
2 -1.1507396121610043e+00 -9.3800428273681664e+00 -7.5750298470193211e+00
3 -7.0722723744612948e+00 5.3120552129380108e+01 4.5464393600034171e+01
4 -1.7156487213177229e+01 -2.2199431380438227e+01 1.5423862413015085e+01
5 -4.3774148945103477e+01 -4.9580631677813287e+01 -2.3555256603215724e+01
6 2.8582136701975742e+01 1.2250206029073558e+01 -5.2918320968928203e+00
1 4.7317043425228789e+01 8.2803400468351374e+00 -3.2022741474282384e+01
2 -1.1507396121609998e+00 -9.3800428273681327e+00 -7.5750298470192945e+00
3 -7.0722723744613241e+00 5.3120552129380208e+01 4.5464393600034256e+01
4 -1.7156487213177211e+01 -2.2199431380438263e+01 1.5423862413015042e+01
5 -4.3774148945103462e+01 -4.9580631677813329e+01 -2.3555256603215732e+01
6 2.8582136701975720e+01 1.2250206029073537e+01 -5.2918320968928239e+00
7 -4.0433921589706658e+00 3.6088512198553104e+00 -8.8346207971269153e-01
8 -1.6100382908522299e+01 -2.2479778216429441e+01 3.0308685247449411e+01
8 -1.6100382908522313e+01 -2.2479778216429455e+01 3.0308685247449418e+01
9 -3.8765997707298476e+00 4.0314231532636722e+00 -1.0094598622123530e-01
10 -3.0127554499097524e+00 4.1839118845102284e+01 -2.5278694388259829e+01
10 -3.0127554499096991e+00 4.1839118845102313e+01 -2.5278694388259844e+01
11 -5.0636093903406154e+00 -1.5836940795577710e+00 2.2122864002357181e+00
12 -6.0437037739721182e+00 -1.1714116472236709e+01 -1.0834285417835348e+01
13 3.3948471920723367e+00 8.6692910641428309e+00 -8.5533159046844065e-01
14 8.3711862952624507e+00 -1.4706373371942306e+01 -4.3599928418467879e+00
15 1.5472767163774250e+01 -5.0378189247377430e+00 1.5256421410739964e+01
16 2.7028526717416108e+00 6.8630083227935339e+00 1.0230239724999741e+00
17 1.4532581472931438e+00 -1.9809038599228157e+00 1.0688992817802037e+00
18 1.4201882413835776e-01 1.4265339757773212e+00 -5.7663956896747468e+00
19 -1.6609130686729214e+00 -2.0735307593210943e+00 2.4755525101126916e+00
20 1.5188942445345637e+00 6.4699678354377321e-01 3.2908431795620547e+00
21 3.2242729509516277e+00 4.0079233768385976e+00 -1.2047892238650938e+01
22 -5.7215184687399532e+00 -3.8871624402883245e+00 4.2679223469272056e+00
23 2.4972455177883255e+00 -1.2076093655027353e-01 7.7799698917237325e+00
24 -1.1661978296905358e+00 4.5271404898674401e+00 -2.6925565853369919e+00
25 -9.2712094527151212e-01 -3.1291890525016810e+00 5.1208215565053306e-01
26 2.0933187749620479e+00 -1.3979514373657593e+00 2.1804744296864591e+00
27 -2.6804542538019893e-01 2.1830651328697592e+00 -7.3931790038943679e-01
28 -5.7927072943126978e-01 -1.3052929090347605e+00 2.8365455885795143e-02
29 8.4731615481146871e-01 -8.7777222383499887e-01 7.1095244450364159e-01
12 -6.0437037739720525e+00 -1.1714116472236649e+01 -1.0834285417835430e+01
13 3.3948471920723255e+00 8.6692910641428007e+00 -8.5533159046841445e-01
14 8.3711862952624205e+00 -1.4706373371942330e+01 -4.3599928418467790e+00
15 1.5472767163774225e+01 -5.0378189247377554e+00 1.5256421410739998e+01
16 2.7028526717415566e+00 6.8630083227935659e+00 1.0230239724999848e+00
17 1.4532581472931634e+00 -1.9809038599228423e+00 1.0688992817802181e+00
18 1.4201882413835909e-01 1.4265339757773337e+00 -5.7663956896747992e+00
19 -1.6609130686729365e+00 -2.0735307593211125e+00 2.4755525101127143e+00
20 1.5188942445345774e+00 6.4699678354377899e-01 3.2908431795620849e+00
21 3.2242729509516406e+00 4.0079233768386153e+00 -1.2047892238650988e+01
22 -5.7215184687399772e+00 -3.8871624402883409e+00 4.2679223469272234e+00
23 2.4972455177883366e+00 -1.2076093655027398e-01 7.7799698917237645e+00
24 -1.1661978296905471e+00 4.5271404898674854e+00 -2.6925565853370195e+00
25 -9.2712094527152167e-01 -3.1291890525017125e+00 5.1208215565053827e-01
26 2.0933187749620688e+00 -1.3979514373657731e+00 2.1804744296864813e+00
27 -2.6804542538020537e-01 2.1830651328698103e+00 -7.3931790038945400e-01
28 -5.7927072943128310e-01 -1.3052929090347909e+00 2.8365455885795865e-02
29 8.4731615481148848e-01 -8.7777222383501941e-01 7.1095244450365813e-01
...

9
unittest/force-styles/tests/angle-mm3.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:24 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
angle mm3
@ -17,7 +18,7 @@ angle_coeff: ! |
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
extract: ! ""
natoms: 29
init_energy: 44.7246154856262
init_energy: 44.72461548562619
init_stress: ! |2-
9.6483539484715550e+01 -7.3120175237333257e+01 -2.3363364247382318e+01 9.6221737253953094e+01 -3.1311135458252629e+01 -1.7557146927751774e+01
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 -2.9077025434585668e-01 2.3869960050754981e+00 -8.1309006692665386e-01
28 -6.3578646910720737e-01 -1.4272199888098533e+00 3.3154199570463894e-02
29 9.2655672345306406e-01 -9.5977601626564502e-01 7.7993586735619003e-01
run_energy: 44.3963062209567
run_energy: 44.39630622095668
run_stress: ! |2-
9.4780140946000415e+01 -7.2437928047641378e+01 -2.2342212898359016e+01 9.4615808363649876e+01 -3.1856450072762396e+01 -1.8642069063830736e+01
run_forces: ! |2

7
unittest/force-styles/tests/angle-quartic.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:25 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 7.5e-13
skip_tests:
prerequisites: ! |
atom full
angle quartic
@ -50,7 +51,7 @@ init_forces: ! |2
27 -2.8661525615948458e-01 2.3528867249007490e+00 -8.0147131396639093e-01
28 -6.2670131824814423e-01 -1.4068255489507977e+00 3.2680438458290273e-02
29 9.1331657440762881e-01 -9.4606117594995109e-01 7.6879087550810066e-01
run_energy: 40.8070328565151
run_energy: 40.807032856515114
run_stress: ! |2-
8.7762099497944007e+01 -8.3994526348801116e+01 -3.7675731491429025e+00 9.0047666438661253e+01 -2.6521811185253604e+01 -2.8086171333623424e+00
run_forces: ! |2

11
unittest/force-styles/tests/angle-table_linear.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:25 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
angle table
@ -14,10 +15,10 @@ angle_coeff: ! |
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! ""
natoms: 29
init_energy: 41.5339263499027
init_energy: 41.53392634990271
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
run_energy: 41.2864477972198
run_energy: 41.286447797219786
run_stress: ! |2-
8.8236221596506653e+01 -8.6492260623309619e+01 -1.7439609731970602e+00 9.0601855980531255e+01 -2.8735005690484979e+01 -2.6097632235196491e+00
run_forces: ! |2

11
unittest/force-styles/tests/angle-table_spline.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:25 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
angle table
@ -14,10 +15,10 @@ angle_coeff: ! |
2 ${input_dir}/angle_table.txt harmonic_2
3 ${input_dir}/angle_table.txt harmonic_3
4 ${input_dir}/angle_table.txt harmonic_4
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! ""
natoms: 29
init_energy: 41.530817896491
init_energy: 41.530817896491016
init_stress: ! |2-
8.9723357320869255e+01 -8.7188643750026586e+01 -2.5347135708426856e+00 9.2043419883119654e+01 -2.8187238090404925e+01 -1.5291148024925465e+00
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 -2.8720725187343266e-01 2.3577465459556737e+00 -8.0312673032167514e-01
28 -6.2799575211499314e-01 -1.4097313073755624e+00 3.2747938980615898e-02
29 9.1520300398842580e-01 -9.4801523858011116e-01 7.7037879134105924e-01
run_energy: 41.2832373902946
run_energy: 41.28323739029464
run_stress: ! |2-
8.8236221596506653e+01 -8.6492260623309605e+01 -1.7439609731970425e+00 9.0601855980531241e+01 -2.8735005690484972e+01 -2.6097632235196544e+00
run_forces: ! |2

7
unittest/force-styles/tests/angle-zero.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:25 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:52 2022
epsilon: 1e-14
skip_tests:
prerequisites: ! |
atom full
angle zero
@ -14,7 +15,7 @@ angle_coeff: ! |
2 111
3 120
4 108.5
equilibrium: 4 1.9216075064457565 1.9373154697137058 2.0943951023931953 1.8936822384138474
equilibrium: 4 1.9216075064457567 1.9373154697137058 2.0943951023931953 1.8936822384138476
extract: ! ""
natoms: 29
init_energy: 0

7
unittest/force-styles/tests/atomic-pair-adp.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: slow
date_generated: Fri Feb 26 23:08:58 2021
date_generated: Fri Mar 18 22:17:36 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair adp
pre_commands: ! ""
@ -13,7 +14,7 @@ pair_coeff: ! |
* * AlCu.adp Al Cu
extract: ! ""
natoms: 32
init_vdwl: -96.3621905354495
init_vdwl: -96.36219053544953
init_coul: 0
init_stress: ! |2-
1.0950940963019309e+02 9.8793143617200286e+01 8.2868514028589203e+01 4.4674243524583641e+00 -1.6359979177752422e+00 3.1824061950082316e+00

9
unittest/force-styles/tests/atomic-pair-atm.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: slow
date_generated: Fri Feb 26 23:08:58 2021
date_generated: Fri Mar 18 22:17:36 2022
epsilon: 5e-12
skip_tests:
prerequisites: ! |
pair atm
pre_commands: ! |
@ -15,7 +16,7 @@ pair_coeff: ! |
* * * 25.0
extract: ! ""
natoms: 32
init_vdwl: 4.29790007480121
init_vdwl: 4.2979000748012135
init_coul: 0
init_stress: ! |2-
1.2907320878711678e+01 1.2784310537300177e+01 1.2989469257199106e+01 3.2388109042463260e-02 4.8727763023580862e-03 -4.0982848248419549e-03
@ -52,7 +53,7 @@ init_forces: ! |2
30 -5.4737231063771909e-02 -7.4768574267284921e-04 -7.9319198647640782e-02
31 -1.6935816002065361e-02 -1.0547543496314456e-01 5.0982604012348082e-02
32 -1.2390716429105794e-01 -7.2578142947119742e-02 -4.1957221348949782e-02
run_vdwl: 4.2978376627225
run_vdwl: 4.297837662722496
run_coul: 0
run_stress: ! |2-
1.2906967061285989e+01 1.2784294465524448e+01 1.2989277437691916e+01 3.2259383532254583e-02 4.8758996531777293e-03 -4.1128361419111841e-03

9
unittest/force-styles/tests/atomic-pair-beck.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:36 2022
epsilon: 2e-12
skip_tests:
prerequisites: ! |
pair beck
pre_commands: ! ""
@ -12,7 +13,7 @@ pair_coeff: ! |
* * 399.671876712 0.0000867636112694 0.675 4.390 0.0003746
extract: ! ""
natoms: 32
init_vdwl: 1.66849238207407
init_vdwl: 1.6684923820740662
init_coul: 0
init_stress: ! |2-
6.1946492027972404e+00 6.0610401681504031e+00 5.8874026063063027e+00 2.0726580449163334e-01 -2.1210358381150402e-02 -8.9415206710373632e-02
@ -49,7 +50,7 @@ init_forces: ! |2
30 -4.2587399053040723e-02 -3.0047441564997463e-02 -8.4420708024142574e-02
31 -2.0646215864156710e-02 -1.1590109109011101e-01 7.4785523155347783e-02
32 -1.9351936790460383e-01 -6.3281924064284692e-02 -2.2278650486481616e-02
run_vdwl: 1.66842323237505
run_vdwl: 1.6684232323750492
run_coul: 0
run_stress: ! |2-
6.1945945010955059e+00 6.0608213175977346e+00 5.8870610876826692e+00 2.0713170028170666e-01 -2.1315978613950362e-02 -8.9579347008543392e-02

9
unittest/force-styles/tests/atomic-pair-born.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:36 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair born
pre_commands: ! ""
@ -12,7 +13,7 @@ pair_coeff: ! |
* * 6.08 0.317 2.340 24.18 11.51
extract: ! ""
natoms: 32
init_vdwl: 836.893711811487
init_vdwl: 836.8937118114866
init_coul: 0
init_stress: ! |2-
2.1907762159508770e+03 2.1533146615415390e+03 2.1384803888060319e+03 3.1458958046100697e+01 -5.2331768978302460e+00 -1.2410855173406260e+01
@ -49,7 +50,7 @@ init_forces: ! |2
30 -1.2005631838887281e+01 -6.4092999695138637e+00 -1.9850411539058847e+01
31 -5.5566952298732328e+00 -2.8420402803389738e+01 1.7818115115845121e+01
32 -4.3603353069761802e+01 -1.4618745302080386e+01 -5.8614805227083417e+00
run_vdwl: 836.525645079158
run_vdwl: 836.5256450791583
run_coul: 0
run_stress: ! |2-
2.1900813819406562e+03 2.1526856543612221e+03 2.1377858496227304e+03 3.1265932019331444e+01 -5.2753088928534844e+00 -1.2351730282986319e+01

8
unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_point.yaml
View File

@ -1,9 +1,9 @@
---
lammps_version: 8 Apr 2021
date_generated: Tue Apr 20 14:47:51 2021
epsilon: 7.5e-13
lammps_version: 17 Feb 2022
tags: unstable
skip_tests: intel single gpu
date_generated: Fri Mar 18 22:17:36 2022
epsilon: 7.5e-13
skip_tests: gpu intel single
prerequisites: ! |
pair buck/coul/cut
fix qeq/point

8
unittest/force-styles/tests/atomic-pair-buck_coul_cut_qeq_shielded.yaml
View File

@ -1,9 +1,9 @@
---
lammps_version: 8 Apr 2021
date_generated: Tue Apr 20 14:48:00 2021
epsilon: 7.5e-13
lammps_version: 17 Feb 2022
tags: unstable
skip_tests: intel single gpu
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 7.5e-13
skip_tests: gpu intel single
prerequisites: ! |
pair buck/coul/cut
fix qeq/shielded

8
unittest/force-styles/tests/atomic-pair-colloid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
@ -22,7 +22,7 @@ pair_coeff: ! |
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250320882681727
init_vdwl: -0.2503208826817271
init_coul: 0
init_stress: ! |2-
1.6687682615057471e+00 1.1747891073356403e+01 1.0083450567161805e+00 -5.5144333681331359e+00 3.4548099128807436e-01 2.8508471154795298e+00
@ -54,7 +54,7 @@ init_forces: ! |2
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.546631276624111
run_vdwl: 0.5466312766241107
run_coul: 0
run_stress: ! |2-
5.6665057159424279e+00 1.4285058934754080e+01 5.9048859060593220e+00 -8.4818814420023418e+00 5.2881315002023017e+00 -1.1970976964673827e+00

76
unittest/force-styles/tests/atomic-pair-colloid_multi.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
@ -22,68 +22,68 @@ pair_coeff: ! |
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250320882681727
init_vdwl: -0.25032088268172703
init_coul: 0
init_stress: ! |2-
1.6687682615057460e+00 1.1747891073356403e+01 1.0083450567161796e+00 -5.5144333681331261e+00 3.4548099128807747e-01 2.8508471154795298e+00
1.6687682615057429e+00 1.1747891073356412e+01 1.0083450567161802e+00 -5.5144333681331181e+00 3.4548099128807563e-01 2.8508471154795316e+00
init_forces: ! |2
1 4.2502214537152215e-02 6.8580119035896499e-03 -6.8677100496229715e-02
2 -2.4409971231138453e-04 -5.8282143696384295e-05 1.8044935805594862e-05
3 -1.5879676810899343e-02 -1.3312213962585376e-02 -1.1959790230130810e-02
4 5.4778343227770802e-04 -2.4424984321614867e-02 -3.6445490162239011e-02
1 4.2502214537152215e-02 6.8580119035896491e-03 -6.8677100496229701e-02
2 -2.4409971231138501e-04 -5.8282143696384431e-05 1.8044935805594903e-05
3 -1.5879676810899353e-02 -1.3312213962585400e-02 -1.1959790230130819e-02
4 5.4778343227770455e-04 -2.4424984321614870e-02 -3.6445490162239004e-02
5 7.4458982140296174e-04 5.3043116325023304e-05 1.1848540218007477e-04
6 2.2466945989092868e+00 -1.1355562227620619e+00 2.3685617789648643e+00
6 2.2466945989092872e+00 -1.1355562227620619e+00 2.3685617789648648e+00
7 -2.9420817632825613e-03 -7.4830177547552715e-04 -1.2326317038179183e-03
8 1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978719e-02
8 1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978722e-02
9 -1.8842568296905022e-02 1.7092235687070117e-02 -1.4248069827099535e-02
10 1.8278642893333091e-04 4.1941592242561833e-04 9.8624961124789412e-05
11 2.5605560774882609e-02 -1.0270993584697993e-01 -1.1452001476172027e-01
12 -1.7190177814447429e+00 4.3689733469585290e+00 1.2971816478430653e+00
10 1.8278642893333118e-04 4.1941592242561681e-04 9.8624961124790605e-05
11 2.5605560774882581e-02 -1.0270993584697991e-01 -1.1452001476172027e-01
12 -1.7190177814447427e+00 4.3689733469585290e+00 1.2971816478430653e+00
13 -1.4111675314136360e-01 4.2420896699357280e-02 -6.2611143561577903e-02
14 -4.1487669742220991e-02 -9.8022075695912841e-03 1.5709450788901494e-01
15 1.8296904307488300e+00 -4.3363458812930853e+00 -1.2757754576582720e+00
15 1.8296904307488295e+00 -4.3363458812930844e+00 -1.2757754576582720e+00
16 1.2006895887469950e-03 8.6089636114693700e-04 4.8031493704482794e-05
17 6.1663662317927744e-04 -2.9235023723413574e-04 3.5387343984160432e-03
17 6.1663662317927733e-04 -2.9235023723413580e-04 3.5387343984160432e-03
18 -3.6474070486619430e-02 -2.2991550342271461e-02 1.6164948715920169e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.4513560799741325e-03 -1.0256280577842596e-03 -6.5496554886125568e-04
21 6.2575756583543186e-03 1.1941945764063822e-03 8.5597303165342044e-04
22 -8.0641944111498032e-04 1.1943078425573997e-04 -9.8433130461350886e-04
21 6.2575756583543186e-03 1.1941945764063822e-03 8.5597303165342033e-04
22 -8.0641944111498043e-04 1.1943078425573997e-04 -9.8433130461350886e-04
23 -2.2951590782728504e+00 1.1606385208734131e+00 -2.3600356755963983e+00
24 7.2701432066201888e-02 7.6224922982964599e-02 1.0727212071804376e-01
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.546631276624111
24 7.2701432066201707e-02 7.6224922982964544e-02 1.0727212071804376e-01
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757869e-04
26 1.0304882476745546e-01 7.8050496446500344e-03 1.9255643852370354e-02
27 -4.3346315050731707e-02 -2.2993111981455643e-02 -1.1392238078737184e-02
run_vdwl: 0.5466312766241109
run_coul: 0
run_stress: ! |2-
5.6665057159424261e+00 1.4285058934754046e+01 5.9048859060592864e+00 -8.4818814420023330e+00 5.2881315002022999e+00 -1.1970976964673721e+00
5.6665057159424252e+00 1.4285058934754080e+01 5.9048859060592900e+00 -8.4818814420023365e+00 5.2881315002022946e+00 -1.1970976964673801e+00
run_forces: ! |2
1 4.0537507872915053e-02 1.0013640201526581e-02 -7.4355259432510867e-02
2 -2.4485071669905174e-04 -5.6491959787860711e-05 1.5762341909211182e-05
3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
4 5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
1 4.0537507872915053e-02 1.0013640201526579e-02 -7.4355259432510881e-02
2 -2.4485071669905206e-04 -5.6491959787860786e-05 1.5762341909211202e-05
3 -1.6525210356374616e-02 -1.0700896145717309e-02 -1.2466738605043484e-02
4 5.0895222294109789e-04 -3.7419904027191121e-02 -5.2521332284172599e-02
5 8.5578946640613943e-04 8.0514060368271588e-05 1.6089100898761854e-04
6 1.0911859985057569e+01 -7.9829483219779931e+00 1.1645117315742235e+01
6 1.0911859985057569e+01 -7.9829483219779931e+00 1.1645117315742233e+01
7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716228e-03
8 1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
8 1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796744e-03
9 -1.5567285888326367e-02 1.4722366247268760e-02 -1.1953767152526074e-02
10 1.8805531793129058e-04 3.7820400166769451e-04 1.4614304834967826e-04
11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
10 1.8805531793129033e-04 3.7820400166769559e-04 1.4614304834967718e-04
11 -1.4864493912734866e-03 -1.0424975640019385e-01 -1.0816074777358381e-01
12 -1.4904584977612405e+00 4.2295428937341466e+00 1.1884379359045367e+00
13 -1.1886876552110689e-01 2.9541662205201678e-02 -4.8308607756838103e-02
14 -4.1308859452544304e-02 -1.3119548152383659e-02 1.5120405320455541e-01
15 1.5979084315924958e+00 -4.1789376696435205e+00 -1.1491971372792293e+00
15 1.5979084315924958e+00 -4.1789376696435196e+00 -1.1491971372792293e+00
16 9.0310163053403483e-04 6.6079222833706974e-04 3.6708366832548456e-05
17 1.8715075729367327e-03 2.1147818438203180e-04 4.1547470949003804e-03
17 1.8715075729367327e-03 2.1147818438203175e-04 4.1547470949003804e-03
18 -3.0456290625962980e-02 -1.9427008524387373e-02 1.3856334852879893e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
21 6.5798593112743053e-03 1.0885497409975236e-03 5.0300594748037915e-04
22 -7.0187004021510127e-04 1.0724877221923711e-04 -8.7584649012749057e-04
23 -1.0963098689741106e+01 8.0069723546503813e+00 -1.1637002224325434e+01
24 4.2791276882802765e-02 7.5413656281613686e-02 9.2510054641217671e-02
21 6.5798593112743053e-03 1.0885497409975234e-03 5.0300594748037904e-04
22 -7.0187004021510192e-04 1.0724877221923722e-04 -8.7584649012749144e-04
23 -1.0963098689741106e+01 8.0069723546503830e+00 -1.1637002224325434e+01
24 4.2791276882802834e-02 7.5413656281613589e-02 9.2510054641217560e-02
25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03
26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02
26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780722e-02
27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
...

70
unittest/force-styles/tests/atomic-pair-colloid_multi_tri.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-13
skip_tests: single
prerequisites: ! |
@ -26,65 +26,65 @@ natoms: 27
init_vdwl: -0.250320882681715
init_coul: 0
init_stress: ! |2-
1.6687682615058241e+00 1.1747891073356824e+01 1.0083450567162384e+00 -5.5144333681333002e+00 3.4548099128804161e-01 2.8508471154796613e+00
1.6687682615058166e+00 1.1747891073356826e+01 1.0083450567162291e+00 -5.5144333681332895e+00 3.4548099128804100e-01 2.8508471154796506e+00
init_forces: ! |2
1 4.2502214537152139e-02 6.8580119035896794e-03 -6.8677100496229632e-02
1 4.2502214537152139e-02 6.8580119035896777e-03 -6.8677100496229618e-02
2 -2.4409971231138493e-04 -5.8282143696384329e-05 1.8044935805594828e-05
3 -1.5879676810899381e-02 -1.3312213962585501e-02 -1.1959790230130862e-02
4 5.4778343227773751e-04 -2.4424984321614905e-02 -3.6445490162238962e-02
3 -1.5879676810899346e-02 -1.3312213962585421e-02 -1.1959790230130829e-02
4 5.4778343227773751e-04 -2.4424984321614926e-02 -3.6445490162238969e-02
5 7.4458982140296185e-04 5.3043116325022762e-05 1.1848540218007482e-04
6 2.2466945989093152e+00 -1.1355562227620701e+00 2.3685617789648945e+00
6 2.2466945989093152e+00 -1.1355562227620704e+00 2.3685617789648945e+00
7 -2.9420817632825631e-03 -7.4830177547552694e-04 -1.2326317038179192e-03
8 1.0456973881919868e-01 -2.8794438516942699e-02 -1.0767233651978712e-02
8 1.0456973881919868e-01 -2.8794438516942696e-02 -1.0767233651978710e-02
9 -1.8842568296904984e-02 1.7092235687070075e-02 -1.4248069827099497e-02
10 1.8278642893333129e-04 4.1941592242561638e-04 9.8624961124791906e-05
11 2.5605560774882380e-02 -1.0270993584698010e-01 -1.1452001476172038e-01
11 2.5605560774882352e-02 -1.0270993584698007e-01 -1.1452001476172038e-01
12 -1.7190177814448016e+00 4.3689733469586800e+00 1.2971816478431131e+00
13 -1.4111675314136379e-01 4.2420896699357342e-02 -6.2611143561578070e-02
14 -4.1487669742221053e-02 -9.8022075695912807e-03 1.5709450788901488e-01
15 1.8296904307488884e+00 -4.3363458812932363e+00 -1.2757754576583198e+00
15 1.8296904307488877e+00 -4.3363458812932354e+00 -1.2757754576583200e+00
16 1.2006895887469950e-03 8.6089636114693700e-04 4.8031493704482679e-05
17 6.1663662317927549e-04 -2.9235023723413927e-04 3.5387343984160471e-03
17 6.1663662317927538e-04 -2.9235023723413927e-04 3.5387343984160467e-03
18 -3.6474070486619471e-02 -2.2991550342271464e-02 1.6164948715920183e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.4513560799741325e-03 -1.0256280577842611e-03 -6.5496554886125568e-04
21 6.2575756583543186e-03 1.1941945764063838e-03 8.5597303165342044e-04
22 -8.0641944111497544e-04 1.1943078425573959e-04 -9.8433130461350322e-04
21 6.2575756583543186e-03 1.1941945764063840e-03 8.5597303165342033e-04
22 -8.0641944111497815e-04 1.1943078425573998e-04 -9.8433130461350604e-04
23 -2.2951590782728784e+00 1.1606385208734213e+00 -2.3600356755964280e+00
24 7.2701432066201735e-02 7.6224922982964224e-02 1.0727212071804387e-01
25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757977e-04
26 1.0304882476745569e-01 7.8050496446502114e-03 1.9255643852370365e-02
27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
run_vdwl: 0.546631276624125
24 7.2701432066201777e-02 7.6224922982964405e-02 1.0727212071804407e-01
25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757988e-04
26 1.0304882476745592e-01 7.8050496446501715e-03 1.9255643852370247e-02
27 -4.3346315050731700e-02 -2.2993111981455646e-02 -1.1392238078737184e-02
run_vdwl: 0.5466312766241253
run_coul: 0
run_stress: ! |2-
5.6665057159425141e+00 1.4285058934754488e+01 5.9048859060595005e+00 -8.4818814420024662e+00 5.2881315002023204e+00 -1.1970976964672442e+00
5.6665057159425096e+00 1.4285058934754492e+01 5.9048859060594117e+00 -8.4818814420024538e+00 5.2881315002023177e+00 -1.1970976964672473e+00
run_forces: ! |2
1 4.0537507872915039e-02 1.0013640201526628e-02 -7.4355259432510909e-02
1 4.0537507872915039e-02 1.0013640201526628e-02 -7.4355259432510895e-02
2 -2.4485071669905233e-04 -5.6491959787860793e-05 1.5762341909211158e-05
3 -1.6525210356374626e-02 -1.0700896145717401e-02 -1.2466738605043531e-02
4 5.0895222294107621e-04 -3.7419904027191864e-02 -5.2521332284173328e-02
3 -1.6525210356374637e-02 -1.0700896145717426e-02 -1.2466738605043538e-02
4 5.0895222294106493e-04 -3.7419904027191808e-02 -5.2521332284173307e-02
5 8.5578946640613932e-04 8.0514060368270612e-05 1.6089100898761840e-04
6 1.0911859985057617e+01 -7.9829483219779238e+00 1.1645117315742368e+01
6 1.0911859985057617e+01 -7.9829483219779247e+00 1.1645117315742368e+01
7 -4.1062783933935310e-03 -1.1807936887044700e-03 -1.9906886909716232e-03
8 1.5636388167915585e-01 -2.6781130173509173e-02 -6.1357481353797629e-03
8 1.5636388167915585e-01 -2.6781130173509173e-02 -6.1357481353797663e-03
9 -1.5567285888326300e-02 1.4722366247268678e-02 -1.1953767152526006e-02
10 1.8805531793129020e-04 3.7820400166769380e-04 1.4614304834967978e-04
11 -1.4864493912745413e-03 -1.0424975640019400e-01 -1.0816074777358338e-01
12 -1.4904584977612991e+00 4.2295428937343154e+00 1.1884379359045845e+00
13 -1.1886876552110487e-01 2.9541662205201210e-02 -4.8308607756837312e-02
10 1.8805531793128995e-04 3.7820400166769499e-04 1.4614304834967859e-04
11 -1.4864493912745413e-03 -1.0424975640019399e-01 -1.0816074777358338e-01
12 -1.4904584977612991e+00 4.2295428937343154e+00 1.1884379359045842e+00
13 -1.1886876552110640e-01 2.9541662205201574e-02 -4.8308607756837901e-02
14 -4.1308859452544325e-02 -1.3119548152383642e-02 1.5120405320455521e-01
15 1.5979084315925551e+00 -4.1789376696436884e+00 -1.1491971372792762e+00
15 1.5979084315925547e+00 -4.1789376696436875e+00 -1.1491971372792762e+00
16 9.0310163053403689e-04 6.6079222833707125e-04 3.6708366832548463e-05
17 1.8715075729367286e-03 2.1147818438202660e-04 4.1547470949003795e-03
17 1.8715075729367283e-03 2.1147818438202654e-04 4.1547470949003804e-03
18 -3.0456290625963053e-02 -1.9427008524387408e-02 1.3856334852879930e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.8134551323710381e-03 -9.2563232531751730e-04 -2.5011200860506922e-04
21 6.5798593112743045e-03 1.0885497409975256e-03 5.0300594748037633e-04
22 -7.0187004021510387e-04 1.0724877221923791e-04 -8.7584649012749393e-04
21 6.5798593112743045e-03 1.0885497409975258e-03 5.0300594748037622e-04
22 -7.0187004021510181e-04 1.0724877221923757e-04 -8.7584649012749144e-04
23 -1.0963098689741154e+01 8.0069723546503138e+00 -1.1637002224325569e+01
24 4.2791276882800683e-02 7.5413656281613561e-02 9.2510054641216644e-02
24 4.2791276882802154e-02 7.5413656281613117e-02 9.2510054641217143e-02
25 -1.6396876440827649e-01 1.5180752630597804e-02 -5.8364823335845511e-03
26 1.2677571346204791e-01 9.1980780160173560e-03 2.1458873742780590e-02
27 -3.3538794640120474e-02 -1.7365037936021819e-02 -8.5471336286569739e-03
26 1.2677571346204786e-01 9.1980780160173664e-03 2.1458873742780608e-02
27 -3.3538794640120356e-02 -1.7365037936021746e-02 -8.5471336286569392e-03
...

76
unittest/force-styles/tests/atomic-pair-colloid_tiled.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-14
skip_tests: single
prerequisites: ! |
@ -22,68 +22,68 @@ pair_coeff: ! |
2 2 10.0 1.0 0.0 0.0 2.5
extract: ! ""
natoms: 27
init_vdwl: -0.250320882681727
init_vdwl: -0.25032088268172703
init_coul: 0
init_stress: ! |2-
1.6687682615057460e+00 1.1747891073356403e+01 1.0083450567161796e+00 -5.5144333681331261e+00 3.4548099128807747e-01 2.8508471154795298e+00
1.6687682615057429e+00 1.1747891073356412e+01 1.0083450567161802e+00 -5.5144333681331181e+00 3.4548099128807563e-01 2.8508471154795316e+00
init_forces: ! |2
1 4.2502214537152215e-02 6.8580119035896499e-03 -6.8677100496229715e-02
2 -2.4409971231138453e-04 -5.8282143696384295e-05 1.8044935805594862e-05
3 -1.5879676810899343e-02 -1.3312213962585376e-02 -1.1959790230130810e-02
4 5.4778343227770802e-04 -2.4424984321614867e-02 -3.6445490162239011e-02
1 4.2502214537152215e-02 6.8580119035896491e-03 -6.8677100496229701e-02
2 -2.4409971231138501e-04 -5.8282143696384431e-05 1.8044935805594903e-05
3 -1.5879676810899353e-02 -1.3312213962585400e-02 -1.1959790230130819e-02
4 5.4778343227770455e-04 -2.4424984321614870e-02 -3.6445490162239004e-02
5 7.4458982140296174e-04 5.3043116325023304e-05 1.1848540218007477e-04
6 2.2466945989092868e+00 -1.1355562227620619e+00 2.3685617789648643e+00
6 2.2466945989092872e+00 -1.1355562227620619e+00 2.3685617789648648e+00
7 -2.9420817632825613e-03 -7.4830177547552715e-04 -1.2326317038179183e-03
8 1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978719e-02
8 1.0456973881919887e-01 -2.8794438516942737e-02 -1.0767233651978722e-02
9 -1.8842568296905022e-02 1.7092235687070117e-02 -1.4248069827099535e-02
10 1.8278642893333091e-04 4.1941592242561833e-04 9.8624961124789412e-05
11 2.5605560774882609e-02 -1.0270993584697993e-01 -1.1452001476172027e-01
12 -1.7190177814447429e+00 4.3689733469585290e+00 1.2971816478430653e+00
10 1.8278642893333118e-04 4.1941592242561681e-04 9.8624961124790605e-05
11 2.5605560774882581e-02 -1.0270993584697991e-01 -1.1452001476172027e-01
12 -1.7190177814447427e+00 4.3689733469585290e+00 1.2971816478430653e+00
13 -1.4111675314136360e-01 4.2420896699357280e-02 -6.2611143561577903e-02
14 -4.1487669742220991e-02 -9.8022075695912841e-03 1.5709450788901494e-01
15 1.8296904307488300e+00 -4.3363458812930853e+00 -1.2757754576582720e+00
15 1.8296904307488295e+00 -4.3363458812930844e+00 -1.2757754576582720e+00
16 1.2006895887469950e-03 8.6089636114693700e-04 4.8031493704482794e-05
17 6.1663662317927744e-04 -2.9235023723413574e-04 3.5387343984160432e-03
17 6.1663662317927733e-04 -2.9235023723413580e-04 3.5387343984160432e-03
18 -3.6474070486619430e-02 -2.2991550342271461e-02 1.6164948715920169e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.4513560799741325e-03 -1.0256280577842596e-03 -6.5496554886125568e-04
21 6.2575756583543186e-03 1.1941945764063822e-03 8.5597303165342044e-04
22 -8.0641944111498032e-04 1.1943078425573997e-04 -9.8433130461350886e-04
21 6.2575756583543186e-03 1.1941945764063822e-03 8.5597303165342033e-04
22 -8.0641944111498043e-04 1.1943078425573997e-04 -9.8433130461350886e-04
23 -2.2951590782728504e+00 1.1606385208734131e+00 -2.3600356755963983e+00
24 7.2701432066201888e-02 7.6224922982964599e-02 1.0727212071804376e-01
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757879e-04
26 1.0304882476745540e-01 7.8050496446500431e-03 1.9255643852370385e-02
27 -4.3346315050731818e-02 -2.2993111981455712e-02 -1.1392238078737215e-02
run_vdwl: 0.546631276624111
24 7.2701432066201707e-02 7.6224922982964544e-02 1.0727212071804376e-01
25 -1.1259499193288544e-01 1.6395143300644177e-02 -9.0439962448757869e-04
26 1.0304882476745546e-01 7.8050496446500344e-03 1.9255643852370354e-02
27 -4.3346315050731707e-02 -2.2993111981455643e-02 -1.1392238078737184e-02
run_vdwl: 0.5466312766241109
run_coul: 0
run_stress: ! |2-
5.6665057159424261e+00 1.4285058934754046e+01 5.9048859060592864e+00 -8.4818814420023330e+00 5.2881315002022999e+00 -1.1970976964673721e+00
5.6665057159424252e+00 1.4285058934754080e+01 5.9048859060592900e+00 -8.4818814420023365e+00 5.2881315002022946e+00 -1.1970976964673801e+00
run_forces: ! |2
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2 -2.4485071669905174e-04 -5.6491959787860711e-05 1.5762341909211182e-05
3 -1.6525210356374609e-02 -1.0700896145717292e-02 -1.2466738605043475e-02
4 5.0895222294109008e-04 -3.7419904027191128e-02 -5.2521332284172585e-02
1 4.0537507872915053e-02 1.0013640201526579e-02 -7.4355259432510881e-02
2 -2.4485071669905206e-04 -5.6491959787860786e-05 1.5762341909211202e-05
3 -1.6525210356374616e-02 -1.0700896145717309e-02 -1.2466738605043484e-02
4 5.0895222294109789e-04 -3.7419904027191121e-02 -5.2521332284172599e-02
5 8.5578946640613943e-04 8.0514060368271588e-05 1.6089100898761854e-04
6 1.0911859985057569e+01 -7.9829483219779931e+00 1.1645117315742235e+01
6 1.0911859985057569e+01 -7.9829483219779931e+00 1.1645117315742233e+01
7 -4.1062783933935344e-03 -1.1807936887044740e-03 -1.9906886909716228e-03
8 1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796735e-03
8 1.5636388167915602e-01 -2.6781130173509270e-02 -6.1357481353796744e-03
9 -1.5567285888326367e-02 1.4722366247268760e-02 -1.1953767152526074e-02
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11 -1.4864493912733895e-03 -1.0424975640019393e-01 -1.0816074777358398e-01
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11 -1.4864493912734866e-03 -1.0424975640019385e-01 -1.0816074777358381e-01
12 -1.4904584977612405e+00 4.2295428937341466e+00 1.1884379359045367e+00
13 -1.1886876552110689e-01 2.9541662205201678e-02 -4.8308607756838103e-02
14 -4.1308859452544304e-02 -1.3119548152383659e-02 1.5120405320455541e-01
15 1.5979084315924958e+00 -4.1789376696435205e+00 -1.1491971372792293e+00
15 1.5979084315924958e+00 -4.1789376696435196e+00 -1.1491971372792293e+00
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17 1.8715075729367327e-03 2.1147818438203180e-04 4.1547470949003804e-03
17 1.8715075729367327e-03 2.1147818438203175e-04 4.1547470949003804e-03
18 -3.0456290625962980e-02 -1.9427008524387373e-02 1.3856334852879893e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.8134551323710407e-03 -9.2563232531751437e-04 -2.5011200860506922e-04
21 6.5798593112743053e-03 1.0885497409975236e-03 5.0300594748037915e-04
22 -7.0187004021510127e-04 1.0724877221923711e-04 -8.7584649012749057e-04
23 -1.0963098689741106e+01 8.0069723546503813e+00 -1.1637002224325434e+01
24 4.2791276882802765e-02 7.5413656281613686e-02 9.2510054641217671e-02
21 6.5798593112743053e-03 1.0885497409975234e-03 5.0300594748037904e-04
22 -7.0187004021510192e-04 1.0724877221923722e-04 -8.7584649012749144e-04
23 -1.0963098689741106e+01 8.0069723546503830e+00 -1.1637002224325434e+01
24 4.2791276882802834e-02 7.5413656281613589e-02 9.2510054641217560e-02
25 -1.6396876440827662e-01 1.5180752630598059e-02 -5.8364823335845528e-03
26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780715e-02
26 1.2677571346204658e-01 9.1980780160170368e-03 2.1458873742780722e-02
27 -3.3538794640120287e-02 -1.7365037936021697e-02 -8.5471336286569340e-03
...

70
unittest/force-styles/tests/atomic-pair-colloid_tiled_tri.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:08:59 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-13
skip_tests: single
prerequisites: ! |
@ -26,65 +26,65 @@ natoms: 27
init_vdwl: -0.250320882681715
init_coul: 0
init_stress: ! |2-
1.6687682615058241e+00 1.1747891073356824e+01 1.0083450567162384e+00 -5.5144333681333002e+00 3.4548099128804161e-01 2.8508471154796613e+00
1.6687682615058166e+00 1.1747891073356826e+01 1.0083450567162291e+00 -5.5144333681332895e+00 3.4548099128804100e-01 2.8508471154796506e+00
init_forces: ! |2
1 4.2502214537152139e-02 6.8580119035896794e-03 -6.8677100496229632e-02
1 4.2502214537152139e-02 6.8580119035896777e-03 -6.8677100496229618e-02
2 -2.4409971231138493e-04 -5.8282143696384329e-05 1.8044935805594828e-05
3 -1.5879676810899381e-02 -1.3312213962585501e-02 -1.1959790230130862e-02
4 5.4778343227773751e-04 -2.4424984321614905e-02 -3.6445490162238962e-02
3 -1.5879676810899346e-02 -1.3312213962585421e-02 -1.1959790230130829e-02
4 5.4778343227773751e-04 -2.4424984321614926e-02 -3.6445490162238969e-02
5 7.4458982140296185e-04 5.3043116325022762e-05 1.1848540218007482e-04
6 2.2466945989093152e+00 -1.1355562227620701e+00 2.3685617789648945e+00
6 2.2466945989093152e+00 -1.1355562227620704e+00 2.3685617789648945e+00
7 -2.9420817632825631e-03 -7.4830177547552694e-04 -1.2326317038179192e-03
8 1.0456973881919868e-01 -2.8794438516942699e-02 -1.0767233651978712e-02
8 1.0456973881919868e-01 -2.8794438516942696e-02 -1.0767233651978710e-02
9 -1.8842568296904984e-02 1.7092235687070075e-02 -1.4248069827099497e-02
10 1.8278642893333129e-04 4.1941592242561638e-04 9.8624961124791906e-05
11 2.5605560774882380e-02 -1.0270993584698010e-01 -1.1452001476172038e-01
11 2.5605560774882352e-02 -1.0270993584698007e-01 -1.1452001476172038e-01
12 -1.7190177814448016e+00 4.3689733469586800e+00 1.2971816478431131e+00
13 -1.4111675314136379e-01 4.2420896699357342e-02 -6.2611143561578070e-02
14 -4.1487669742221053e-02 -9.8022075695912807e-03 1.5709450788901488e-01
15 1.8296904307488884e+00 -4.3363458812932363e+00 -1.2757754576583198e+00
15 1.8296904307488877e+00 -4.3363458812932354e+00 -1.2757754576583200e+00
16 1.2006895887469950e-03 8.6089636114693700e-04 4.8031493704482679e-05
17 6.1663662317927549e-04 -2.9235023723413927e-04 3.5387343984160471e-03
17 6.1663662317927538e-04 -2.9235023723413927e-04 3.5387343984160467e-03
18 -3.6474070486619471e-02 -2.2991550342271464e-02 1.6164948715920183e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.4513560799741325e-03 -1.0256280577842611e-03 -6.5496554886125568e-04
21 6.2575756583543186e-03 1.1941945764063838e-03 8.5597303165342044e-04
22 -8.0641944111497544e-04 1.1943078425573959e-04 -9.8433130461350322e-04
21 6.2575756583543186e-03 1.1941945764063840e-03 8.5597303165342033e-04
22 -8.0641944111497815e-04 1.1943078425573998e-04 -9.8433130461350604e-04
23 -2.2951590782728784e+00 1.1606385208734213e+00 -2.3600356755964280e+00
24 7.2701432066201735e-02 7.6224922982964224e-02 1.0727212071804387e-01
25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757977e-04
26 1.0304882476745569e-01 7.8050496446502114e-03 1.9255643852370365e-02
27 -4.3346315050731436e-02 -2.2993111981455479e-02 -1.1392238078737104e-02
run_vdwl: 0.546631276624125
24 7.2701432066201777e-02 7.6224922982964405e-02 1.0727212071804407e-01
25 -1.1259499193288525e-01 1.6395143300644142e-02 -9.0439962448757988e-04
26 1.0304882476745592e-01 7.8050496446501715e-03 1.9255643852370247e-02
27 -4.3346315050731700e-02 -2.2993111981455646e-02 -1.1392238078737184e-02
run_vdwl: 0.5466312766241253
run_coul: 0
run_stress: ! |2-
5.6665057159425141e+00 1.4285058934754488e+01 5.9048859060595005e+00 -8.4818814420024662e+00 5.2881315002023204e+00 -1.1970976964672442e+00
5.6665057159425096e+00 1.4285058934754492e+01 5.9048859060594117e+00 -8.4818814420024538e+00 5.2881315002023177e+00 -1.1970976964672473e+00
run_forces: ! |2
1 4.0537507872915039e-02 1.0013640201526628e-02 -7.4355259432510909e-02
1 4.0537507872915039e-02 1.0013640201526628e-02 -7.4355259432510895e-02
2 -2.4485071669905233e-04 -5.6491959787860793e-05 1.5762341909211158e-05
3 -1.6525210356374626e-02 -1.0700896145717401e-02 -1.2466738605043531e-02
4 5.0895222294107621e-04 -3.7419904027191864e-02 -5.2521332284173328e-02
3 -1.6525210356374637e-02 -1.0700896145717426e-02 -1.2466738605043538e-02
4 5.0895222294106493e-04 -3.7419904027191808e-02 -5.2521332284173307e-02
5 8.5578946640613932e-04 8.0514060368270612e-05 1.6089100898761840e-04
6 1.0911859985057617e+01 -7.9829483219779238e+00 1.1645117315742368e+01
6 1.0911859985057617e+01 -7.9829483219779247e+00 1.1645117315742368e+01
7 -4.1062783933935310e-03 -1.1807936887044700e-03 -1.9906886909716232e-03
8 1.5636388167915585e-01 -2.6781130173509173e-02 -6.1357481353797629e-03
8 1.5636388167915585e-01 -2.6781130173509173e-02 -6.1357481353797663e-03
9 -1.5567285888326300e-02 1.4722366247268678e-02 -1.1953767152526006e-02
10 1.8805531793129020e-04 3.7820400166769380e-04 1.4614304834967978e-04
11 -1.4864493912745413e-03 -1.0424975640019400e-01 -1.0816074777358338e-01
12 -1.4904584977612991e+00 4.2295428937343154e+00 1.1884379359045845e+00
13 -1.1886876552110487e-01 2.9541662205201210e-02 -4.8308607756837312e-02
10 1.8805531793128995e-04 3.7820400166769499e-04 1.4614304834967859e-04
11 -1.4864493912745413e-03 -1.0424975640019399e-01 -1.0816074777358338e-01
12 -1.4904584977612991e+00 4.2295428937343154e+00 1.1884379359045842e+00
13 -1.1886876552110640e-01 2.9541662205201574e-02 -4.8308607756837901e-02
14 -4.1308859452544325e-02 -1.3119548152383642e-02 1.5120405320455521e-01
15 1.5979084315925551e+00 -4.1789376696436884e+00 -1.1491971372792762e+00
15 1.5979084315925547e+00 -4.1789376696436875e+00 -1.1491971372792762e+00
16 9.0310163053403689e-04 6.6079222833707125e-04 3.6708366832548463e-05
17 1.8715075729367286e-03 2.1147818438202660e-04 4.1547470949003795e-03
17 1.8715075729367283e-03 2.1147818438202654e-04 4.1547470949003804e-03
18 -3.0456290625963053e-02 -1.9427008524387408e-02 1.3856334852879930e-02
19 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
20 -6.8134551323710381e-03 -9.2563232531751730e-04 -2.5011200860506922e-04
21 6.5798593112743045e-03 1.0885497409975256e-03 5.0300594748037633e-04
22 -7.0187004021510387e-04 1.0724877221923791e-04 -8.7584649012749393e-04
21 6.5798593112743045e-03 1.0885497409975258e-03 5.0300594748037622e-04
22 -7.0187004021510181e-04 1.0724877221923757e-04 -8.7584649012749144e-04
23 -1.0963098689741154e+01 8.0069723546503138e+00 -1.1637002224325569e+01
24 4.2791276882800683e-02 7.5413656281613561e-02 9.2510054641216644e-02
24 4.2791276882802154e-02 7.5413656281613117e-02 9.2510054641217143e-02
25 -1.6396876440827649e-01 1.5180752630597804e-02 -5.8364823335845511e-03
26 1.2677571346204791e-01 9.1980780160173560e-03 2.1458873742780590e-02
27 -3.3538794640120474e-02 -1.7365037936021819e-02 -8.5471336286569739e-03
26 1.2677571346204786e-01 9.1980780160173664e-03 2.1458873742780608e-02
27 -3.3538794640120356e-02 -1.7365037936021746e-02 -8.5471336286569392e-03
...

8
unittest/force-styles/tests/atomic-pair-eam.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 6e-12
skip_tests: single
prerequisites: ! |
@ -15,7 +15,7 @@ pair_coeff: ! |
2 2 Cu_u3.eam
extract: ! ""
natoms: 32
init_vdwl: -368.582927487109
init_vdwl: -368.58292748710903
init_coul: 0
init_stress: ! |-
-3.9250135569983178e+02 -4.6446788990492507e+02 -4.1339651642484176e+02 1.9400736722937040e+01 1.1111963280257418e+00 1.2102392154667420e+01
@ -52,7 +52,7 @@ init_forces: ! |2
30 -3.1599376372206285e+00 1.2411259590817284e+01 -3.3705452712365678e+00
31 -4.7553805255326385e+00 2.0807423151379889e+00 9.7968713347922520e+00
32 4.7774045900241520e+00 -3.5862707137300642e+00 -3.6201646908068756e+00
run_vdwl: -368.628082866892
run_vdwl: -368.6280828668923
run_coul: 0
run_stress: ! |-
-3.9249694064943384e+02 -4.6446111054680068e+02 -4.1341521022304943e+02 1.9383267246544207e+01 1.1036774867522274e+00 1.2092041596769240e+01

8
unittest/force-styles/tests/atomic-pair-eam_alloy.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -13,7 +13,7 @@ pair_coeff: ! |
* * CuNi.eam.alloy Cu Ni
extract: ! ""
natoms: 32
init_vdwl: -118.717513292074
init_vdwl: -118.71751329207396
init_coul: 0
init_stress: ! |2-
5.1014257789320709e+01 4.8593729597995065e+01 4.7112736045420640e+01 3.5405588622315474e+00 -1.0857130886013302e+00 -2.7579846998321549e+00
@ -50,7 +50,7 @@ init_forces: ! |2
30 -7.7628811007199061e-01 -1.1864112261858684e+00 -1.7057845890523824e+00
31 -5.5170344013648301e-02 -2.3455335239818620e+00 1.3686542848487442e+00
32 -4.4069686170352860e+00 -9.2275646480965812e-01 -2.8237489589371051e-01
run_vdwl: -118.721845820838
run_vdwl: -118.72184582083834
run_coul: 0
run_stress: ! |2-
5.1008838955726937e+01 4.8584006717520772e+01 4.7099721534677649e+01 3.5410070434379857e+00 -1.0820463688123025e+00 -2.7574764800554417e+00

8
unittest/force-styles/tests/atomic-pair-eam_alloy_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 7.5e-12
skip_tests: single
prerequisites: ! |
@ -14,7 +14,7 @@ pair_coeff: ! |
* * CuNi.eam.alloy Cu Ni
extract: ! ""
natoms: 32
init_vdwl: -2737.69103243002
init_vdwl: -2737.6910324300247
init_coul: 0
init_stress: ! |2-
1.1764167914493003e+03 1.1205980824873511e+03 1.0864455580995223e+03 8.1647231129873333e+01 -2.5037139879634061e+01 -6.3600641311730442e+01
@ -51,7 +51,7 @@ init_forces: ! |2
30 -1.7901630000432078e+01 -2.7359294215609122e+01 -3.9336329099287752e+01
31 -1.2722584214742627e+00 -5.4089290760925913e+01 3.1561919199814835e+01
32 -1.0162711573460497e+02 -2.1279270671809819e+01 -6.5117201231272759e+00
run_vdwl: -2737.72416936454
run_vdwl: -2737.724169364543
run_coul: 0
run_stress: ! |2-
1.1764787620345819e+03 1.1205547781193936e+03 1.0863293163772205e+03 8.1706260194005594e+01 -2.4940094344791824e+01 -6.3614824113069091e+01

8
unittest/force-styles/tests/atomic-pair-eam_cd.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -14,7 +14,7 @@ pair_coeff: ! |
* * FeCr.cdeam Fe Cr
extract: ! ""
natoms: 32
init_vdwl: -77.4194811493259
init_vdwl: -77.41948114932589
init_coul: 0
init_stress: ! |2-
2.9506366554526057e+01 2.9183156291462467e+01 2.2317338076293908e+01 7.8583791220531909e+00 -9.3405164902515037e-01 8.4666514895851674e-01
@ -51,7 +51,7 @@ init_forces: ! |2
30 -4.8386802956274799e-01 6.7845093285518510e-01 -7.2822185494105651e-01
31 -8.5629870279800413e-01 -1.3626475979016444e+00 2.4555267483126282e+00
32 -2.6135587355983043e+00 -1.5330500443455732e+00 -6.7557011932914857e-01
run_vdwl: -77.4214727154924
run_vdwl: -77.42147271549238
run_coul: 0
run_stress: ! |2-
2.9493005554949598e+01 2.9172864836203829e+01 2.2312049668403862e+01 7.8487811034540371e+00 -9.4002654430986221e-01 8.4333891294706553e-01

8
unittest/force-styles/tests/atomic-pair-eam_cd_old.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -14,7 +14,7 @@ pair_coeff: ! |
* * FeCr.cdeam Fe Cr
extract: ! ""
natoms: 32
init_vdwl: -77.3566448928927
init_vdwl: -77.35664489289273
init_coul: 0
init_stress: ! |2-
2.9405509133096274e+01 2.9077568336065784e+01 2.2113739361139935e+01 7.8904933627522267e+00 -9.3663625990408816e-01 8.1130320719355153e-01
@ -51,7 +51,7 @@ init_forces: ! |2
30 -4.8103274177570204e-01 6.7765823339012321e-01 -7.2776907743413610e-01
31 -8.5335875768564051e-01 -1.3518208677019026e+00 2.4663641279666662e+00
32 -2.6142628689137353e+00 -1.5189868845729886e+00 -6.7390297673000232e-01
run_vdwl: -77.3586232494724
run_vdwl: -77.35862324947242
run_coul: 0
run_stress: ! |2-
2.9392159617306476e+01 2.9067390891336895e+01 2.2108618910688079e+01 7.8809332873995865e+00 -9.4254846573098539e-01 8.0805977962507369e-01

8
unittest/force-styles/tests/atomic-pair-eam_cd_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:00 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -15,7 +15,7 @@ pair_coeff: ! |
* * FeCr.cdeam Fe Cr
extract: ! ""
natoms: 32
init_vdwl: -1785.33573859861
init_vdwl: -1785.3357385986067
init_coul: 0
init_stress: ! |2-
6.8043301174259761e+02 6.7297960563391200e+02 5.1465006825793444e+02 1.8121853680469479e+02 -2.1539743820861666e+01 1.9524563154151824e+01
@ -52,7 +52,7 @@ init_forces: ! |2
30 -1.1158262405262278e+01 1.5645450981201224e+01 -1.6793195768740453e+01
31 -1.9746718194509157e+01 -3.1423401701143103e+01 5.6625794900273171e+01
32 -6.0270099286644076e+01 -3.5352975667087023e+01 -1.5579017839726909e+01
run_vdwl: -1785.32443012494
run_vdwl: -1785.3244301249376
run_coul: 0
run_stress: ! |2-
6.8033307307183838e+02 6.7295080184729852e+02 5.1465049023351878e+02 1.8108364252022736e+02 -2.1656087785470721e+01 1.9438707865457804e+01

8
unittest/force-styles/tests/atomic-pair-eam_fs.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: slow
date_generated: Fri Feb 26 23:09:01 2021
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -14,7 +14,7 @@ pair_coeff: ! |
* * AlFe_mm.eam.fs Al Fe
extract: ! ""
natoms: 32
init_vdwl: -108.262111462389
init_vdwl: -108.2621114623893
init_coul: 0
init_stress: ! |2-
9.9880622051717296e+01 9.1747240726677930e+01 8.7601365289659455e+01 5.9087784401945047e+00 -2.1299937451008777e+00 3.4718249594388439e-01
@ -51,7 +51,7 @@ init_forces: ! |2
30 -1.0374660230195671e+00 -1.1402475422746554e+00 -1.7211546087860548e+00
31 -1.0712777798403222e-01 -2.4507774686205819e+00 1.0846841028356100e+00
32 -4.7946208495149687e+00 -2.9144866547588686e+00 -1.3852412930860005e+00
run_vdwl: -108.277148649431
run_vdwl: -108.27714864943073
run_coul: 0
run_stress: ! |2-
9.9846864346759972e+01 9.1717939805174794e+01 8.7564501381757196e+01 5.9037090269161174e+00 -2.1310430207577928e+00 3.4797921426392381e-01

8
unittest/force-styles/tests/atomic-pair-eam_fs_real.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: slow
date_generated: Fri Feb 26 23:09:01 2021
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 7.5e-12
skip_tests: single
prerequisites: ! |
@ -15,7 +15,7 @@ pair_coeff: ! |
* * AlFe_mm.eam.fs Al Fe
extract: ! ""
natoms: 32
init_vdwl: -2496.58372622189
init_vdwl: -2496.583726221894
init_coul: 0
init_stress: ! |2-
2.3033019789742661e+03 2.1157417403924674e+03 2.0201355767292255e+03 1.3625967475023566e+02 -4.9118825128602921e+01 8.0062189596547757e+00
@ -52,7 +52,7 @@ init_forces: ! |2
30 -2.3924536059675400e+01 -2.6294734320753790e+01 -3.9690770192486177e+01
31 -2.4704253734659591e+00 -5.6516273903225319e+01 2.5013410902965866e+01
32 -1.1056658903666084e+02 -6.7209662311916517e+01 -3.1944424716035719e+01
run_vdwl: -2496.65480914656
run_vdwl: -2496.654809146559
run_coul: 0
run_stress: ! |2-
2.3031173686359612e+03 2.1155351475115854e+03 2.0198681219493476e+03 1.3623771207922428e+02 -4.9117004849463832e+01 7.9864065254956884e+00

8
unittest/force-styles/tests/atomic-pair-eam_he.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:01 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -13,7 +13,7 @@ pair_coeff: ! |
* * PdHHe.eam.he Pd He
extract: ! ""
natoms: 32
init_vdwl: -15.3146152609365
init_vdwl: -15.314615260936534
init_coul: 0
init_stress: ! |2-
1.0127679615895376e+02 9.3559970433415444e+01 9.1432412459889193e+01 4.0035576925472673e+00 -9.7686923241135581e-01 2.8980241224200443e+00
@ -50,7 +50,7 @@ init_forces: ! |2
30 1.1712105233973889e-01 -6.9110122964840481e-01 9.5437848811806628e-02
31 1.9388288555816860e-01 -2.0146460156127194e-01 -2.0863139798712499e-01
32 -8.8731897202011578e-01 -3.3482718789714783e+00 -1.5659784019873610e+00
run_vdwl: -15.3236335310355
run_vdwl: -15.323633531035549
run_coul: 0
run_stress: ! |2-
1.0125543392557182e+02 9.3539230810233988e+01 9.1388997082229878e+01 4.0040941706030253e+00 -9.7826716756924303e-01 2.9018476991088571e+00

8
unittest/force-styles/tests/atomic-pair-eam_he_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:02 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 7.5e-12
skip_tests: single
prerequisites: ! |
@ -14,7 +14,7 @@ pair_coeff: ! |
* * PdHHe.eam.he Pd He
extract: ! ""
natoms: 32
init_vdwl: -353.163435640974
init_vdwl: -353.1634356409743
init_coul: 0
init_stress: ! |2-
2.3354985203865667e+03 2.1575442826183294e+03 2.1084816277194832e+03 9.2324238343315059e+01 -2.2527140800613445e+01 6.6830027278251166e+01
@ -51,7 +51,7 @@ init_forces: ! |2
30 2.7008757664122220e+00 -1.5937173770267322e+01 2.2008491889792485e+00
31 4.4710457826753673e+00 -4.6458843160683996e+00 -4.8111545762194012e+00
32 -2.0462062632899592e+01 -7.7212987730343386e+01 -3.6112321671970648e+01
run_vdwl: -353.230598025017
run_vdwl: -353.2305980250169
run_coul: 0
run_stress: ! |2-
2.3352018947327042e+03 2.1575803047701361e+03 2.1079997407908877e+03 9.2286943467903825e+01 -2.2591362673321409e+01 6.6981941401935686e+01

8
unittest/force-styles/tests/atomic-pair-eam_real.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:02 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:37 2022
epsilon: 5e-12
skip_tests: single
prerequisites: ! |
@ -15,7 +15,7 @@ pair_coeff: ! |
2 2 Cu_u3.eam
extract: ! ""
natoms: 32
init_vdwl: -8499.72465987996
init_vdwl: -8499.724659879963
init_coul: 0
init_stress: ! |-
-9.0512967456823608e+03 -1.0710884534079103e+04 -9.5331506234443168e+03 4.4739163983539112e+02 2.5624797371065153e+01 2.7908780729994214e+02
@ -52,7 +52,7 @@ init_forces: ! |2
30 -7.2869896720070074e+01 2.8621045994576787e+02 -7.7726624384065360e+01
31 -1.0966168562269873e+02 4.7983060114616165e+01 2.2592123146266928e+02
32 1.1016957264107174e+02 -8.2701371521245974e+01 -8.3482985240425492e+01
run_vdwl: -8499.63392113313
run_vdwl: -8499.633921133134
run_coul: 0
run_stress: ! |-
-9.0505794012029874e+03 -1.0710658449701059e+04 -9.5327589626093231e+03 4.4723194233718323e+02 2.5525028652344783e+01 2.7889354001643403e+02

11
unittest/force-styles/tests/atomic-pair-edip.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: slow, unstable
date_generated: Fri Feb 26 23:09:02 2021
epsilon: 7e-9
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 7e-09
skip_tests:
prerequisites: ! |
pair edip
pre_commands: ! |
@ -25,7 +26,7 @@ pair_coeff: ! |
* * Si.edip Si
extract: ! ""
natoms: 64
init_vdwl: -182.014209144965
init_vdwl: -182.0142091449655
init_coul: 0
init_stress: ! |-
-4.2173568991101043e+01 1.2184021199203226e+01 -3.1098538904940661e+01 -6.2316960880482128e+01 -1.4775210621376691e+00 6.1691884248437241e+01
@ -94,7 +95,7 @@ init_forces: ! |2
62 2.0868620672462157e+00 1.8643759502358841e+00 -4.5632350322176931e+00
63 -3.5570738268026387e+00 2.5008543365267459e+00 1.1838424424360452e+00
64 5.2916520498671140e+00 -6.4110346546503774e+00 2.1951485692450277e+00
run_vdwl: -182.051160424237
run_vdwl: -182.05116042423737
run_coul: 0
run_stress: ! |-
-4.1363752167737658e+01 1.2469786385410774e+01 -3.0444360293629781e+01 -6.2113035093307580e+01 -1.3949777252200883e+00 6.1189275714908646e+01

9
unittest/force-styles/tests/atomic-pair-eim.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:02 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 2e-11
skip_tests:
prerequisites: ! |
pair eim
pre_commands: ! ""
@ -13,7 +14,7 @@ pair_coeff: ! |
* * Na Li ffield.eim Li Na
extract: ! ""
natoms: 32
init_vdwl: 156.973813987572
init_vdwl: 156.97381398757182
init_coul: 0
init_stress: ! |2-
3.9849889936779880e+02 3.9964339700077471e+02 4.2394135449088486e+02 1.1463564258428973e+00 -1.0274413432821488e+01 -1.2970065269285907e+01
@ -50,7 +51,7 @@ init_forces: ! |2
30 -4.4268691057672088e-01 1.8614184084637593e+00 -3.0635131466682086e+00
31 3.1796191004214864e+00 -2.9038638862283421e+00 1.3534160908852291e+01
32 -1.5023162437974118e+01 -1.0281185077172976e+00 1.4167924044403386e+00
run_vdwl: 156.543907523153
run_vdwl: 156.54390752315328
run_coul: 0
run_stress: ! |2-
3.9785327522503184e+02 3.9895469050745766e+02 4.2324893277634811e+02 1.1324454072042596e+00 -1.0273666048004785e+01 -1.2969144723625490e+01

7
unittest/force-styles/tests/atomic-pair-gauss.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:02 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 5e-12
skip_tests:
prerequisites: ! |
pair gauss
pre_commands: ! ""
@ -13,7 +14,7 @@ pair_coeff: ! |
2 2 0.005 1.1
extract: ! ""
natoms: 32
init_vdwl: -0.563282655796335
init_vdwl: -0.5632826557963347
init_coul: 0
init_stress: ! |-
-7.1147683670454420e-01 -6.1895022673299749e-01 -7.1191426374517874e-01 -1.3771409096140666e-03 8.9168242763744339e-05 -4.5069108788046326e-03

6
unittest/force-styles/tests/atomic-pair-hybrid-eam.yaml
View File

@ -1,8 +1,8 @@
---
lammps_version: 8 Apr 2021
date_generated: Mon Apr 19 08:49:08 2021
epsilon: 2e-10
lammps_version: 17 Feb 2022
tags: unstable
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 2e-10
skip_tests: single
prerequisites: ! |
pair eam/fs

4
unittest/force-styles/tests/atomic-pair-hybrid-eam_fs.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 8 Apr 2021
lammps_version: 17 Feb 2022
tags: slow
date_generated: Mon Apr 19 08:49:08 2021
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 5e-12
skip_tests: single
prerequisites: ! |

9
unittest/force-styles/tests/atomic-pair-lj_relres.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Sun Feb 28 23:32:03 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair lj/relres
pre_commands: ! ""
@ -14,7 +15,7 @@ pair_coeff: ! |
2 2 0.00121585 3.905 0.00121585 3.905
extract: ! ""
natoms: 32
init_vdwl: 278.180950996338
init_vdwl: 278.1809509963377
init_coul: 0
init_stress: ! |2-
1.1877397131221412e+03 1.1638761902735005e+03 1.0939934354329380e+03 6.8492993891187240e+01 -3.1686913926055702e+00 -3.0318931219574608e+01
@ -51,7 +52,7 @@ init_forces: ! |2
30 -8.3053344792491117e+00 -6.7854505410487436e+00 -1.9926676569327796e+01
31 -3.9722675775001202e+00 -2.6202171362782902e+01 1.7034787150328516e+01
32 -4.7637017675627781e+01 -1.6616078530154439e+01 -4.7018745333836263e+00
run_vdwl: 277.787230338519
run_vdwl: 277.7872303385192
run_coul: 0
run_stress: ! |2-
1.1861045479571328e+03 1.1621545499754693e+03 1.0925950582629255e+03 6.7871794269310669e+01 -3.2811225906376507e+00 -3.0119921761225132e+01

9
unittest/force-styles/tests/atomic-pair-meam.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: slow
date_generated: Fri Feb 26 23:09:03 2021
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 2.5e-12
skip_tests:
prerequisites: ! |
pair meam
pre_commands: ! |
@ -16,7 +17,7 @@ pair_coeff: ! |
extract: ! |
scale 2
natoms: 32
init_vdwl: -45.2270369233974
init_vdwl: -45.22703692339744
init_coul: 0
init_stress: ! |2-
1.5974961690562833e+02 1.6798912455681204e+02 1.6589208101977775e+02 5.1496570430146571e+00 1.6587548782772799e+01 5.0320981727091478e+00
@ -53,7 +54,7 @@ init_forces: ! |2
30 7.7479118765962562e-01 -2.0113378117527199e+00 -1.1752517279578472e+00
31 -3.0187614250981643e-01 -1.9390174634551343e+00 1.0383705899546767e+00
32 -1.2004071740323694e+00 -1.7334188099495886e+00 -2.1413667718607474e+00
run_vdwl: -45.2391567908444
run_vdwl: -45.23915679084442
run_coul: 0
run_stress: ! |2-
1.5974816998957081e+02 1.6797053429091017e+02 1.6585129043852777e+02 5.1231901045278549e+00 1.6504160483904446e+01 5.0433930663133388e+00

9
unittest/force-styles/tests/atomic-pair-meam_spline.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: slow
date_generated: Fri Feb 26 23:09:03 2021
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 5e-14
skip_tests:
prerequisites: ! |
pair meam/spline
pre_commands: ! |
@ -15,7 +16,7 @@ pair_coeff: ! |
* * TiO.meam.spline Ti O
extract: ! ""
natoms: 32
init_vdwl: -135.560024161516
init_vdwl: -135.5600241615158
init_coul: 0
init_stress: ! |-
-1.3297046320597394e+02 -1.4273111356143593e+02 -1.2149083711144338e+02 -9.2199335163098581e+00 -2.3179321272432521e+01 3.4312876715331697e+01
@ -52,7 +53,7 @@ init_forces: ! |2
30 2.0771077210589186e+00 -4.6709171948180614e+00 1.3782704353736193e+00
31 1.4867111163388858e+00 2.4196890137058618e+00 -1.3329156106123738e+00
32 4.0861876180074033e+00 5.5424831866167956e-01 -2.5681732500505770e+00
run_vdwl: -135.569915239339
run_vdwl: -135.56991523933854
run_coul: 0
run_stress: ! |-
-1.3297571706861984e+02 -1.4278817708715408e+02 -1.2149323096249972e+02 -9.2133160597589718e+00 -2.3180777117992285e+01 3.4338894527841632e+01

9
unittest/force-styles/tests/atomic-pair-meam_sw_spline.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: slow, unstable
date_generated: Fri Feb 26 23:09:03 2021
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair meam/sw/spline
pre_commands: ! |
@ -25,7 +26,7 @@ pair_coeff: ! |
* * Si.b.meam.sw.spline Si
extract: ! ""
natoms: 64
init_vdwl: -110.468577308835
init_vdwl: -110.4685773088353
init_coul: 0
init_stress: ! |2-
2.0342092779841650e+02 2.9353890615210491e+02 1.9138584169384231e+02 -1.3797329301045073e+02 6.0306018863011829e+01 1.2377595362950453e+02
@ -94,7 +95,7 @@ init_forces: ! |2
62 3.3475883989333277e+00 1.8378592752954344e+00 -7.1680291906892242e+00
63 -7.7783175923354015e+00 3.7799886336365374e+00 1.0295328521877045e+00
64 3.7357026805307170e+00 -1.3007690662030017e+01 -6.0208957069512170e+00
run_vdwl: -111.226309291836
run_vdwl: -111.22630929183559
run_coul: 0
run_stress: ! |2-
2.0268172075658492e+02 2.9202363331200354e+02 1.9043000043817165e+02 -1.3707745415338965e+02 6.0598083239028021e+01 1.2285776451761184e+02

9
unittest/force-styles/tests/atomic-pair-momb.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:03 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 2.5e-12
skip_tests:
prerequisites: ! |
pair momb
pre_commands: ! ""
@ -12,7 +13,7 @@ pair_coeff: ! |
* * 6.08 0.317 2.340 24.18 11.51
extract: ! ""
natoms: 32
init_vdwl: -10463.8858411894
init_vdwl: -10463.885841189409
init_coul: 0
init_stress: ! |-
-4.5982351309125661e+03 -4.6159516977505191e+03 -4.5897073530458192e+03 -1.3518810495042906e+01 2.8104075512935403e+00 4.2970059621415224e+00
@ -49,7 +50,7 @@ init_forces: ! |2
30 -1.2442109923751410e-01 -1.0770559238740045e+00 3.1395720300646190e-02
31 9.2984933250948032e-02 -1.8228335119987582e+00 2.3781726323623342e-01
32 -1.2461785964541576e+00 -5.4977549941894166e-01 8.3509737369560444e-01
run_vdwl: -10465.7423386717
run_vdwl: -10465.74233867168
run_coul: 0
run_stress: ! |-
-4.5988993884891906e+03 -4.6177101080149896e+03 -4.5915627861079975e+03 -1.2437349307689638e+01 1.7003970965698816e+00 6.1002478300203276e+00

9
unittest/force-styles/tests/atomic-pair-polymorphic_eam.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:04 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 7.5e-14
skip_tests:
prerequisites: ! |
pair polymorphic
pre_commands: ! |
@ -15,7 +16,7 @@ pair_coeff: ! |
* * CuTa_eam.poly Cu Ta
extract: ! ""
natoms: 32
init_vdwl: -112.540387935517
init_vdwl: -112.54038793551683
init_coul: 0
init_stress: ! |2-
1.3377418322776046e+02 1.3013604387391047e+02 1.3325935858051224e+02 1.3759975178496845e+01 -5.1138734367336625e-01 -8.4676793711767679e+00
@ -52,7 +53,7 @@ init_forces: ! |2
30 -1.1772953098090733e+00 3.5197586410261525e+00 -3.5507225884796605e+00
31 6.9641430977980212e-01 -2.4233846293906267e+00 1.1255702676228792e+01
32 -8.7713084366180301e+00 3.3637284067716072e-01 5.2446663030603202e-01
run_vdwl: -112.561397617355
run_vdwl: -112.56139761735514
run_coul: 0
run_stress: ! |2-
1.3369777615744354e+02 1.3004752994085680e+02 1.3320208526824615e+02 1.3747668586704531e+01 -5.2218775435270448e-01 -8.4749563526951750e+00

6
unittest/force-styles/tests/atomic-pair-reaxff-acks2.yaml
View File

@ -1,8 +1,8 @@
---
lammps_version: 31 Aug 2021
lammps_version: 17 Feb 2022
tags: slow, unstable
date_generated: Tue Sep 21 15:02:20 2021
epsilon: 7.5e-9
date_generated: Fri Mar 18 22:17:38 2022
epsilon: 7.5e-09
skip_tests: omp
prerequisites: ! |
pair reaxff

5
unittest/force-styles/tests/atomic-pair-reaxff_noqeq.yaml
View File

@ -1,9 +1,8 @@
---
lammps_version: 30 Jul 2021
lammps_version: 17 Feb 2022
tags: slow, unstable
date_generated: Mon Aug 23 20:32:04 2021
date_generated: Fri Mar 18 22:29:51 2022
epsilon: 2e-11
tags: unstable
skip_tests:
prerequisites: ! |
pair reaxff

4
unittest/force-styles/tests/atomic-pair-reaxff_tabulate.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 30 Jul 2021
lammps_version: 17 Feb 2022
tags: slow, unstable, noWindows
date_generated: Mon Aug 23 20:32:05 2021
date_generated: Fri Mar 18 22:17:41 2022
epsilon: 1e-12
skip_tests:
prerequisites: ! |

270
unittest/force-styles/tests/atomic-pair-reaxff_tabulate_flag.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
tags: slow, unstable, noWindows
date_generated: Fri Mar 4 16:03:19 2022
date_generated: Fri Mar 18 22:17:41 2022
epsilon: 1e-10
skip_tests:
prerequisites: ! |
@ -37,142 +37,142 @@ pair_coeff: ! |
* * ffield.reax.mattsson H C O
extract: ! ""
natoms: 64
init_vdwl: -3296.3503506626625
init_coul: -327.06551252279456
init_vdwl: -3296.3503506626616
init_coul: -327.0655125227951
init_stress: ! |-
-1.0522112314767783e+03 -1.2629480788300502e+03 -8.6765541430814096e+02 -2.5149818635818667e+02 2.0624598409312171e+02 -6.4309968343212176e+02
-1.0522112314767739e+03 -1.2629480788300507e+03 -8.6765541430813960e+02 -2.5149818635818815e+02 2.0624598409312082e+02 -6.4309968343211722e+02
init_forces: ! |2
1 -8.8484559491556311e+01 -2.5824737864573919e+01 1.0916228789487879e+02
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6 1.3640835897739544e+02 -3.0059507544861526e+02 2.9594750460787722e+01
7 -5.3287619129788126e+01 -1.2872953167027580e+02 -1.6348317368624893e+02
8 -1.5334990952322408e+02 4.0171746946782811e+01 1.5317542403105384e+02
9 1.8362961213920283e+01 8.1984428717781938e+01 2.8273598253031842e+01
10 8.4245458094792667e+01 1.4177227430519451e+02 1.2329899933660883e+02
11 -4.3217035356327344e+01 6.5547850976490480e+01 1.3463983671941662e+02
12 -9.7319343004584368e+01 -2.6236499899243547e+01 7.2232061905835634e+00
13 -6.3184735475527845e+01 -4.7368090836530385e+01 -3.7590268076047799e+01
14 7.8642680121811978e+01 -6.7994653297660861e+01 -9.9042134233426623e+01
15 -6.6371195967091822e+01 2.1787700653340664e+02 8.0102624694811567e+01
16 1.9215832443892984e+02 5.3231888618095191e+01 6.6253846562709271e+01
17 1.4496126989603567e+02 -3.9700366098754984e+01 -9.7506725874204676e+01
18 -4.4989211400009445e+01 -1.9360716191976400e+02 1.1274798810456160e+02
19 2.6657546213783013e+02 3.7189369483259810e+02 -3.3847202166066938e+02
20 -7.6352829159886866e+01 -8.8469178952293888e+01 1.3384778816960941e+00
21 -7.1188597560668626e+01 -5.1592404200752988e+01 -1.2279357314243077e+02
22 1.5504965184742042e+02 -1.3094582932681604e+02 8.1473922626951349e+01
23 7.8017376001382075e+01 -1.3263023728617453e+01 -2.2771654676285650e+01
24 -2.0547634460481828e+02 2.1612342044351584e+02 -1.2423651650061315e+02
25 -1.1402944116092222e+02 1.9100648219390598e+02 -8.3505645569840212e+01
26 2.8664542299412409e+02 -2.1774609219882660e+02 2.3144720166992016e+02
27 -6.3243843868032656e+01 6.9123801262967206e+01 1.8607035157681563e+02
28 -3.5444604842081215e+00 3.8760531647711197e+01 3.2869123667284832e+01
29 -7.1069494158200399e+01 3.5486459158788790e+01 2.7311657876198385e+01
30 -1.7037059987991728e+02 -1.9851840131670684e+02 -1.1511410156294964e+02
31 -1.3970663440086241e+02 1.6660841802304273e+02 -1.2914070628113075e+02
32 2.7179939937123169e+01 -6.0162678551463856e+01 -1.7668459764112271e+02
33 -6.2659124615696278e+01 -6.4421915847949094e+01 6.4151176691093468e+01
34 -2.2118740875414911e+01 1.0450303589341824e+02 -7.3997370482692702e+01
35 2.6987081482971610e+02 -2.1523754104001401e+02 1.3052736086177433e+02
36 1.0368798521809174e+02 1.8816694370717531e+02 -1.9748485159165185e+02
37 -1.8012152563997321e+02 1.2997662140310976e+02 -6.3547259053662522e+01
38 -2.9571525697590181e+02 1.0441941743732498e+02 1.5582112543443168e+02
39 8.7399620724583912e+01 -6.0025787992404332e+01 2.2209357601285220e+01
40 2.0541458171950481e+01 -1.0735817059033118e+02 5.8656280350522010e+01
41 -5.8893965304960851e+01 1.1850504754255528e+01 -6.6138932258972062e+01
42 -9.6894702780974654e+01 3.8926449644123046e+01 -7.5794133002818327e+01
43 2.2475651760389815e+02 9.5503072846826939e+01 1.2308683766845016e+02
44 8.9821846939836348e+01 -1.0615882525758136e+02 -8.6326896770196470e+01
45 1.7193681344320908e+01 1.2889564928825573e+02 5.2922372841304046e+01
46 1.3549091739277930e+01 -2.9276447091759820e+01 2.2187152043657580e+01
47 3.3389460345593911e+01 -1.9217121673024212e+02 -6.9954603582949275e+01
48 7.3644268618798534e+01 -2.0953201921818703e+02 -2.3192562071378255e+01
49 -3.7593958318940093e+02 -2.4028439106856851e+01 1.0779151134440758e+02
50 3.8603926624309118e+01 -7.3615255297997692e+01 9.0412505212301113e+01
51 1.3736689552205237e+02 -1.0204490780180465e+02 1.5814099219642898e+02
52 -1.0797151154268903e+02 1.1876989597627045e+02 -1.3296150756378304e+02
53 -5.3843453069379898e+01 3.3257024143948752e+02 -2.3416395286623981e-02
54 -1.0678049522660420e+01 6.2807424617051971e+01 1.8344969045861674e+02
55 1.1232135576105584e+02 -1.7906994470562006e+02 7.6534265234549238e+01
56 -4.1035945990491449e+01 -1.4084577238057412e+02 3.7489705598223743e+01
57 9.9903872061949045e+01 7.0936213558029181e+01 -6.8656338416446431e+01
58 -2.7563844572722548e+01 -6.7426705471903254e+00 -1.8442803060446984e+01
59 -6.6637290503326170e+01 1.0613630918456353e+02 8.7741455199743655e+01
60 -1.7749706497443636e+01 6.3756413885649643e+01 -1.5086911682893643e+02
61 -3.3559889608753323e+01 -1.0076809277084797e+02 -7.4536003122045486e+01
62 1.5883833834736718e+01 -5.8439916924713371e+00 2.8393403991140676e+01
63 1.3294237052897660e+02 -1.2724619636182842e+02 -6.4882384014242263e+01
64 1.0738250214939008e+02 1.2062290362869123e+02 7.4541927445538832e+01
...

9
unittest/force-styles/tests/atomic-pair-table_bitmap.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:09 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:41 2022
epsilon: 2e-12
skip_tests:
prerequisites: ! |
pair table
pre_commands: ! ""
@ -12,7 +13,7 @@ pair_coeff: ! |
* * ${input_dir}/pair_table_bitmap.txt beck_1_1
extract: ! ""
natoms: 32
init_vdwl: 1.66863069929167
init_vdwl: 1.668630699291665
init_coul: 0
init_stress: ! |2-
6.1952827280949752e+00 6.0616458078803026e+00 5.8879068387604203e+00 2.0730193733654706e-01 -2.1217457971568116e-02 -8.9424946009241696e-02
@ -49,7 +50,7 @@ init_forces: ! |2
30 -4.2584465166652936e-02 -3.0054615946788474e-02 -8.4428957096643942e-02
31 -2.0649926244740491e-02 -1.1590442114762316e-01 7.4794527710849712e-02
32 -1.9354598378544019e-01 -6.3287613853627508e-02 -2.2278111493111191e-02
run_vdwl: 1.66856268800034
run_vdwl: 1.6685626880003446
run_coul: 0
run_stress: ! |2-
6.1952311663382620e+00 6.0614392437022566e+00 5.8875647278117054e+00 2.0717006197774884e-01 -2.1333105104445964e-02 -8.9586451595579902e-02

9
unittest/force-styles/tests/atomic-pair-table_linear.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:10 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:41 2022
epsilon: 2e-12
skip_tests:
prerequisites: ! |
pair table
pre_commands: ! ""
@ -14,7 +15,7 @@ pair_coeff: ! |
2 2 ${input_dir}/pair_table_beck.txt beck_2_2
extract: ! ""
natoms: 32
init_vdwl: 1.66849758741132
init_vdwl: 1.668497587411317
init_coul: 0
init_stress: ! |2-
6.1946715433684973e+00 6.0610621944595691e+00 5.8874237884568794e+00 2.0726669272562587e-01 -2.1210093847498168e-02 -8.9416411707758034e-02
@ -51,7 +52,7 @@ init_forces: ! |2
30 -4.2587368463202192e-02 -3.0047436022746527e-02 -8.4421201266270535e-02
31 -2.0646231349659299e-02 -1.1590205379082782e-01 7.4785818423894770e-02
32 -1.9352068689594826e-01 -6.3282139756026798e-02 -2.2278655095207611e-02
run_vdwl: 1.66842874884356
run_vdwl: 1.6684287488435634
run_coul: 0
run_stress: ! |2-
6.1946185356811014e+00 6.0608444906913288e+00 5.8870835095750591e+00 2.0713242742857005e-01 -2.1315300788911050e-02 -8.9580203233208117e-02

9
unittest/force-styles/tests/atomic-pair-table_lookup.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:10 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:42 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
pair table
pre_commands: ! ""
@ -14,7 +15,7 @@ pair_coeff: ! |
2 2 ${input_dir}/pair_table_beck.txt beck_2_2
extract: ! ""
natoms: 32
init_vdwl: 1.66822081098814
init_vdwl: 1.668220810988136
init_coul: 0
init_stress: ! |2-
6.1925708391090373e+00 6.0607873158796632e+00 5.8866502515961283e+00 2.0635047994864009e-01 -2.2304749096038870e-02 -8.9977381381968910e-02
@ -51,7 +52,7 @@ init_forces: ! |2
30 -4.2678491461167409e-02 -3.0167096740169222e-02 -8.4323491798094938e-02
31 -2.0446963122925290e-02 -1.1577119295225209e-01 7.4834425292344492e-02
32 -1.9338210089853922e-01 -6.2777766271189708e-02 -2.2198626823726184e-02
run_vdwl: 1.66836471086472
run_vdwl: 1.6683647108647246
run_coul: 0
run_stress: ! |2-
6.1942043291654469e+00 6.0612653540830586e+00 5.8861497905111531e+00 2.0800105441755243e-01 -2.1762342247091705e-02 -9.1029111210449057e-02

9
unittest/force-styles/tests/atomic-pair-table_spline.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:10 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:42 2022
epsilon: 2e-12
skip_tests:
prerequisites: ! |
pair table
pre_commands: ! ""
@ -14,7 +15,7 @@ pair_coeff: ! |
2 2 ${input_dir}/pair_table_beck.txt beck_2_2
extract: ! ""
natoms: 32
init_vdwl: 1.66849237317226
init_vdwl: 1.6684923731722567
init_coul: 0
init_stress: ! |2-
6.1946491697735437e+00 6.0610401365658024e+00 5.8874025724620429e+00 2.0726580316940962e-01 -2.1210361695457737e-02 -8.9415208770840096e-02
@ -51,7 +52,7 @@ init_forces: ! |2
30 -4.2587398133307960e-02 -3.0047443784418228e-02 -8.4420705386072381e-02
31 -2.0646215207926085e-02 -1.1590108886476506e-01 7.4785520470549566e-02
32 -1.9351936740994052e-01 -6.3281923890906297e-02 -2.2278650628172247e-02
run_vdwl: 1.66842322373739
run_vdwl: 1.6684232237373946
run_coul: 0
run_stress: ! |2-
6.1945944680219887e+00 6.0608212867624980e+00 5.8870610546441418e+00 2.0713169827359051e-01 -2.1315981269016338e-02 -8.9579349983669246e-02

8
unittest/force-styles/tests/atomic-pair-yukawa_colloid.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:10 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:42 2022
epsilon: 2e-13
skip_tests: single
prerequisites: ! |
@ -24,7 +24,7 @@ pair_coeff: ! |
2 2 1.0
extract: ! ""
natoms: 27
init_vdwl: 1707.69163115118
init_vdwl: 1707.691631151183
init_coul: 0
init_stress: ! |2-
2.4925595248180834e+03 1.1916297836190974e+04 4.2828223324219935e+03 -6.2926457403782319e+02 -1.7226034441498136e+03 5.5422724571118408e+02
@ -56,7 +56,7 @@ init_forces: ! |2
25 3.9091258782696285e+00 -3.5326654057532719e-01 4.7334165925855037e-01
26 -6.0742511180270498e+01 2.1819250139897854e+01 -8.7460910512647203e+00
27 5.1550993740012451e+01 2.7042786325070402e+01 1.3526090147715118e+01
run_vdwl: 1323.07868576666
run_vdwl: 1323.0786857666649
run_coul: 0
run_stress: ! |2-
2.1967177306554954e+03 8.5663931752326953e+03 3.8861287529537371e+03 -4.2921958355450886e+02 -1.4997587809515621e+03 2.8001183019458591e+02

9
unittest/force-styles/tests/bond-class2.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:21 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:50 2022
epsilon: 4e-13
skip_tests:
prerequisites: ! |
atom full
bond class2
@ -19,7 +20,7 @@ equilibrium: 5 1.42 1.1 1.3 1.2 0.97
extract: ! |
r0 1
natoms: 29
init_energy: 26.4298596421327
init_energy: 26.429859642132705
init_stress: ! |-
-3.0141734112468595e+02 -3.1150388091129679e+02 -2.6058470202224748e+02 -1.9292943555936553e+01 -1.4107089561246062e+00 1.2759470887440076e+01
init_forces: ! |2
@ -52,7 +53,7 @@ init_forces: ! |2
27 2.2674229580362422e+00 3.6953663496240573e+01 -8.8003614900515856e+00
28 2.1551008635816927e+01 -9.2616399704789991e+00 1.4581621559271095e+01
29 -2.3818431593853170e+01 -2.7692023525761574e+01 -5.7812600692195097e+00
run_energy: 26.0946187265871
run_energy: 26.09461872658714
run_stress: ! |-
-2.9913778299462206e+02 -3.1023436598826180e+02 -2.6088287404513943e+02 -1.8712697455436544e+01 -1.1958498347651703e-01 1.3198910331468596e+01
run_forces: ! |2

9
unittest/force-styles/tests/bond-fene.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:21 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:50 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond fene
@ -20,7 +21,7 @@ extract: ! |
kappa 1
r0 1
natoms: 29
init_energy: 7104.90048646724
init_energy: 7104.900486467235
init_stress: ! |-
-4.9948251498286945e+03 -4.7340263125122983e+03 -6.8013808554851912e+03 -2.4245897042972433e+02 -6.6838292208179359e+02 -4.4352973682370884e+02
init_forces: ! |2
@ -53,7 +54,7 @@ init_forces: ! |2
27 -7.4105937747798123e+01 6.5722929360523858e+02 -2.2054278458154329e+02
28 4.6683896868291521e+02 -2.0062608322401542e+02 3.1586777609755433e+02
29 -3.9273303093511709e+02 -4.5660321038122316e+02 -9.5324991516011053e+01
run_energy: 7049.62378855647
run_energy: 7049.623788556474
run_stress: ! |-
-4.9516947557536578e+03 -4.6967963286139684e+03 -6.7329756531097837e+03 -2.3212662371402772e+02 -6.5980197715716599e+02 -4.4431032503962462e+02
run_forces: ! |2

9
unittest/force-styles/tests/bond-fene_expand.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:21 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:50 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond fene/expand
@ -18,7 +19,7 @@ bond_coeff: ! |
equilibrium: 5 1.5550000000000002 1.117 1.321 1.3139999999999998 1.06
extract: ! ""
natoms: 29
init_energy: 5926.02085912429
init_energy: 5926.020859124294
init_stress: ! |-
-4.4174665507749878e+03 -4.2320578947897247e+03 -5.8644836994169109e+03 -1.6285898653137428e+02 -6.2814567943242105e+02 -3.6789143362234518e+02
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 -6.3329315340599010e+01 5.6398417998805996e+02 -1.8910602077885551e+02
28 4.0041383936090841e+02 -1.7207959413995059e+02 2.7092388905417050e+02
29 -3.3708452402030940e+02 -3.9190458584810938e+02 -8.1817868275314979e+01
run_energy: 5884.76273364903
run_energy: 5884.762733649028
run_stress: ! |-
-4.3845231413255087e+03 -4.2028636554336808e+03 -5.8135612975015601e+03 -1.5544208427397948e+02 -6.2071051485646331e+02 -3.6919986493529041e+02
run_forces: ! |2

8
unittest/force-styles/tests/bond-fene_nm.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 27 Oct 2021
date_generated: Fri Dec 3 14:19:54 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:50 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
@ -23,7 +23,7 @@ extract: ! |
natoms: 29
init_energy: 7104.538647187164
init_stress: ! |-
-4.9973815323625913e+03 -4.7361840472269523e+03 -6.8040395883503370e+03 -2.4269128277669373e+02 -6.6891138241387910e+02 -4.4331343074095361e+02
-4.9973815323625913e+03 -4.7361840472269523e+03 -6.8040395883503370e+03 -2.4269128277669367e+02 -6.6891138241387910e+02 -4.4331343074095361e+02
init_forces: ! |2
1 1.5241450143465187e+02 -3.0525977546573915e+02 -6.3458098267970195e+02
2 -3.5350460570830404e+02 -2.9090700339261923e+02 4.1606484768643804e+02
@ -56,7 +56,7 @@ init_forces: ! |2
29 -3.9296232463985876e+02 -4.5686979412503501e+02 -9.5380646168758574e+01
run_energy: 7049.171322970109
run_stress: ! |-
-4.9544161293431789e+03 -4.6990550365348445e+03 -6.7357951494828403e+03 -2.3243877860807157e+02 -6.6038849056571530e+02 -4.4410638672086759e+02
-4.9544161293431789e+03 -4.6990550365348445e+03 -6.7357951494828403e+03 -2.3243877860807152e+02 -6.6038849056571541e+02 -4.4410638672086759e+02
run_forces: ! |2
1 1.4925184076342319e+02 -3.0497744106969486e+02 -6.2784067871414572e+02
2 -3.5055563426526174e+02 -2.8969290648665157e+02 4.1046831743568976e+02

9
unittest/force-styles/tests/bond-gaussian.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:21 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:50 2022
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
bond gaussian
@ -18,7 +19,7 @@ bond_coeff: ! |
equilibrium: 5 1.45 1.37 1.61 2.45 2.85
extract: ! ""
natoms: 29
init_energy: 194.978038221632
init_energy: 194.9780382216324
init_stress: ! |-
-2.4024989684355553e+01 -3.8521513996632500e+01 -1.0851224048428129e+01 1.2562604359180053e+01 1.3677283516797356e+01 4.3206731051245653e+00
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 -1.5677247388593395e-295 -1.8232011058192963e-295 -3.8038051984576450e-296
28 -3.2483754529644398e-299 1.3960035208884715e-299 -2.1978823514938368e-299
29 1.5680495764046360e-295 1.8230615054672073e-295 3.8060030808091389e-296
run_energy: 194.96889016686
run_energy: 194.9688901668597
run_stress: ! |-
-2.4084235648269384e+01 -3.8596877573973650e+01 -1.0971337511117875e+01 1.2627485208541385e+01 1.3589007837800324e+01 4.4518443361436777e+00
run_forces: ! |2

9
unittest/force-styles/tests/bond-gromos.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:21 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:50 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
bond gromos
@ -20,7 +21,7 @@ extract: ! |
kappa 1
r0 1
natoms: 29
init_energy: 33.7093041764133
init_energy: 33.70930417641326
init_stress: ! |-
-4.9434621198085694e+02 -8.4488926562658799e+02 -5.9511281447935380e+02 4.2664504799973329e+01 1.0460761950422788e+02 -3.0526296320246485e+02
init_forces: ! |2
@ -53,7 +54,7 @@ init_forces: ! |2
27 2.7144514843627896e+01 2.5934786050804597e+01 8.1210486636920063e+00
28 -3.5319623664811428e+00 1.5178762340275660e+00 -2.3897600089130737e+00
29 -2.3612552477146753e+01 -2.7452662284832162e+01 -5.7312886547789326e+00
run_energy: 32.0991086197953
run_energy: 32.09910861979532
run_stress: ! |-
-4.8073464794278550e+02 -8.2777900460692445e+02 -5.9322822048461876e+02 4.4602479100490783e+01 1.0572617600226262e+02 -2.9197894291678909e+02
run_forces: ! |2

9
unittest/force-styles/tests/bond-harmonic.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:21 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond harmonic
@ -20,7 +21,7 @@ extract: ! |
kappa 1
r0 1
natoms: 29
init_energy: 4.78937402460125
init_energy: 4.789374024601252
init_stress: ! |-
-7.8339576416581650e+01 -1.1712828041794818e+02 -9.5949529209186267e+01 -7.1916460767231181e+00 8.3588128261115031e+00 -4.3565947473672914e+01
init_forces: ! |2
@ -53,7 +54,7 @@ init_forces: ! |2
27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00
28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
run_energy: 4.7237520119515
run_energy: 4.723752011951501
run_stress: ! |-
-7.6702592470736434e+01 -1.1639544474609609e+02 -9.6841110072418118e+01 -6.8952957303727382e+00 9.8789736990719863e+00 -4.2701363825407341e+01
run_forces: ! |2

9
unittest/force-styles/tests/bond-harmonic_shift.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:22 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond harmonic/shift
@ -18,7 +19,7 @@ bond_coeff: ! |
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: -9395.51998238922
init_energy: -9395.519982389222
init_stress: ! |-
-7.4157725479720014e+01 -1.0985432613306406e+02 -9.0786041395098124e+01 -1.2882237218533907e+01 3.8669006214694366e+00 -4.3423090375618628e+01
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 6.6999960289138851e+00 6.3808952243186141e+00 2.0100808779497248e+00
28 -8.8466157439236681e-01 3.8018717064230995e-01 -5.9857060538593476e-01
29 -5.8153344545215182e+00 -6.7610823949609244e+00 -1.4115102725637900e+00
run_energy: -9395.58703375226
run_energy: -9395.587033752257
run_stress: ! |-
-7.2589447210536790e+01 -1.0904313328767000e+02 -9.1935234541261991e+01 -1.2612420335553994e+01 5.3299965845050163e+00 -4.2659944975395902e+01
run_forces: ! |2

7
unittest/force-styles/tests/bond-hybrid.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:22 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond morse
@ -19,7 +20,7 @@ bond_coeff: ! |
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.63957309438403
init_energy: 4.6395730943840325
init_stress: ! |-
-9.1714487491693831e+01 -1.1475291850911708e+02 -9.7902687629822026e+01 3.3666145598018780e+00 2.9841452462201108e+00 -4.0641761740546514e+01
init_forces: ! |2

9
unittest/force-styles/tests/bond-mm3.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:22 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond mm3
@ -18,7 +19,7 @@ bond_coeff: ! |
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.24726500827314
init_energy: 4.247265008273143
init_stress: ! |-
-6.7744998484360764e+01 -9.5585989576869679e+01 -8.3988124269631498e+01 -8.3514180518301018e+00 7.6430554343700976e+00 -3.5840387791140266e+01
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 6.4855564979522047e+00 6.1247764189743465e+00 1.9598858571712741e+00
28 -8.8893502113952572e-01 3.8202370302341726e-01 -6.0146206092167276e-01
29 -5.5966214768126790e+00 -6.5068001219977640e+00 -1.3584237962496013e+00
run_energy: 4.19044466577423
run_energy: 4.190444665774225
run_stress: ! |-
-6.6268610382869184e+01 -9.5040491696347843e+01 -8.5107222328949291e+01 -8.0841795048724130e+00 9.0152703577335060e+00 -3.5164253155520257e+01
run_forces: ! |2

9
unittest/force-styles/tests/bond-morse.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:22 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond morse
@ -19,7 +20,7 @@ equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! |
r0 1
natoms: 29
init_energy: 5.60715454070921
init_energy: 5.607154540709207
init_stress: ! |-
-1.1365471352755087e+02 -1.3117272554114714e+02 -1.4763909124402684e+02 4.5922194837084724e+00 1.3188910497152156e+01 -4.9709355153349769e+01
init_forces: ! |2
@ -52,7 +53,7 @@ init_forces: ! |2
27 9.3440280239221600e+00 8.8903193246933316e+00 2.8056881098030990e+00
28 -1.2392285181626443e+00 5.3256386141007839e-01 -8.3847404001650405e-01
29 -8.1047995057595159e+00 -9.4228831861034106e+00 -1.9672140697865950e+00
run_energy: 5.50926684761431
run_energy: 5.509266847614305
run_stress: ! |-
-1.1113687839145564e+02 -1.3016150889234359e+02 -1.4923388171903545e+02 4.8767723596840229e+00 1.5143403262342982e+01 -4.8751226987843182e+01
run_forces: ! |2

9
unittest/force-styles/tests/bond-nonlinear.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:22 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
bond nonlinear
@ -18,7 +19,7 @@ bond_coeff: ! |
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 1.94517280328209
init_energy: 1.9451728032820943
init_stress: ! |-
-4.6285156743941478e+01 -4.7612744010814460e+01 -5.4259238719546723e+01 -6.1403939411158568e+00 1.2501743297533752e-01 -1.4681360384097960e+01
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 5.5379883350610015e+00 5.2743959614633891e+00 1.6614192482961685e+00
28 -7.3112718591878911e-01 3.1420509745216413e-01 -4.9468774835180696e-01
29 -4.8068611491422129e+00 -5.5886010589155530e+00 -1.1667314999443616e+00
run_energy: 1.91075164149706
run_energy: 1.9107516414970596
run_stress: ! |-
-4.4707234295634244e+01 -4.7122785809543416e+01 -5.4247920545231537e+01 -6.0088885887139973e+00 1.7708076256400471e+00 -1.4186901411651000e+01
run_forces: ! |2

9
unittest/force-styles/tests/bond-quartic.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:22 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond quartic
@ -24,7 +25,7 @@ bond_coeff: ! |
equilibrium: 5 0.97 0.97 0.97 0.97 0.97
extract: ! ""
natoms: 29
init_energy: 167209.410281733
init_energy: 167209.41028173303
init_stress: ! |2-
1.1753456675032635e+05 1.3835980307256946e+05 1.5724445231627452e+05 -2.7936859754795376e+04 -1.2046754178952258e+03 5.6387492312733202e+03
init_forces: ! |2
@ -57,7 +58,7 @@ init_forces: ! |2
27 8.5984161170060497e+02 -5.9701302410694389e+03 2.1078126071300521e+03
28 -4.3769632510310885e+03 1.8810190502032892e+03 -2.9614958067113644e+03
29 3.5171216393304835e+03 4.0891111908661501e+03 8.5368319958131212e+02
run_energy: 149949.975299821
run_energy: 149949.97529982057
run_stress: ! |2-
1.1559313036629684e+05 1.3470803777015215e+05 1.4770452427692583e+05 -3.0214612515800167e+04 -2.7173569285153673e+02 8.0043369128736695e+03
run_forces: ! |2

9
unittest/force-styles/tests/bond-table_linear.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:22 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond table
@ -18,7 +19,7 @@ bond_coeff: ! |
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.83475893645922
init_energy: 4.834758936459218
init_stress: ! |-
-7.8339576416560021e+01 -1.1712828041795603e+02 -9.5949529209341051e+01 -7.1916460767468138e+00 8.3588128261263588e+00 -4.3565947473665872e+01
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 6.6999960289139739e+00 6.3808952243177526e+00 2.0100808779500099e+00
28 -8.8466157439297377e-01 3.8018717064257085e-01 -5.9857060538634543e-01
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
run_energy: 4.76945838689915
run_energy: 4.769458386899153
run_stress: ! |-
-7.6702592470712077e+01 -1.1639544474610237e+02 -9.6841110072560340e+01 -6.8952957303959987e+00 9.8789736990903076e+00 -4.2701363825397813e+01
run_forces: ! |2

9
unittest/force-styles/tests/bond-table_spline.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:23 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:51 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
bond table
@ -18,7 +19,7 @@ bond_coeff: ! |
equilibrium: 5 1.5 1.1 1.3 1.2 1
extract: ! ""
natoms: 29
init_energy: 4.78937402460163
init_energy: 4.789374024601631
init_stress: ! |-
-7.8339576416559382e+01 -1.1712828041795541e+02 -9.5949529209340994e+01 -7.1916460767470944e+00 8.3588128261270160e+00 -4.3565947473665510e+01
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 6.6999960289139757e+00 6.3808952243177517e+00 2.0100808779500108e+00
28 -8.8466157439297488e-01 3.8018717064257129e-01 -5.9857060538634621e-01
29 -5.8153344545210004e+00 -6.7610823949603231e+00 -1.4115102725636643e+00
run_energy: 4.72375201195192
run_energy: 4.7237520119519205
run_stress: ! |-
-7.6702592470711849e+01 -1.1639544474610187e+02 -9.6841110072560610e+01 -6.8952957303961480e+00 9.8789736990907233e+00 -4.2701363825397443e+01
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-charmm.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:34 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:01 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral charmm
@ -20,7 +21,7 @@ dihedral_coeff: ! |
5 19.0 3 90 1.0
extract: ! ""
natoms: 29
init_energy: 1317.95984412099
init_energy: 1317.959844120986
init_stress: ! |2-
1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01
init_forces: ! |2
@ -53,7 +54,7 @@ init_forces: ! |2
27 -1.3095161641895547e+00 -1.2565785999785013e+00 1.5351009379260916e-01
28 6.7218786721800217e-01 7.6800634603799567e-01 -1.7119977008252721e-01
29 1.1932647806568950e+00 6.9156748341000629e-01 4.6792179831738293e-02
run_energy: 1317.13089096787
run_energy: 1317.1308909678705
run_stress: ! |2-
1.1432326918192217e+02 -1.5602913994604187e+01 -9.8720355187318063e+01 -1.4093459949789184e+02 1.1435885495687606e+02 -5.7664013010033671e+01
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-charmmfsw.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:34 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral charmmfsw
@ -20,7 +21,7 @@ dihedral_coeff: ! |
5 19.0 3 90 1.0
extract: ! ""
natoms: 29
init_energy: 1317.95984412099
init_energy: 1317.959844120986
init_stress: ! |2-
1.1266474992363544e+02 -1.4270359924600960e+01 -9.8394389999034431e+01 -1.4122826669412839e+02 1.1178234052730829e+02 -5.8711817976295805e+01
init_forces: ! |2
@ -53,7 +54,7 @@ init_forces: ! |2
27 -7.5085140414840501e-01 -2.1332740916449014e-01 -3.4556428061080330e-01
28 3.0509542011027740e-01 4.6221002204910822e-02 8.8498260667955922e-02
29 1.1311031171809240e+00 4.1894808967987129e-01 6.1703656720310460e-02
run_energy: 1317.13142783318
run_energy: 1317.131427833181
run_stress: ! |2-
1.1432271538886499e+02 -1.5603844203952541e+01 -9.8718871184912416e+01 -1.4093580634465189e+02 1.1435865928680047e+02 -5.7664143378423546e+01
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-class2.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:34 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 8e-13
skip_tests:
prerequisites: ! |
atom full
dihedral class2
@ -18,7 +19,7 @@ dihedral_coeff: ! |
* bb13 75 1.4 1.4
extract: ! ""
natoms: 29
init_energy: 3355.00747173759
init_energy: 3355.0074717375933
init_stress: ! |2-
2.1875123407705587e+01 -7.3463171958190321e+02 7.0422332087828568e+02 -2.0890942199873339e+02 -3.6451752675970380e+02 1.3400265327626121e+02
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 3232.22368557986
run_energy: 3232.2236855798583
run_stress: ! |2-
3.4186200218682700e+01 -7.5351720154542477e+02 5.8894003293457865e+02 -1.4452761583493597e+02 -3.8479488337510423e+02 1.2221118941124658e+02
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-cosine_shift_exp.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:34 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral cosine/shift/exp
@ -17,7 +18,7 @@ dihedral_coeff: ! |
5 19 90 2.1
extract: ! ""
natoms: 29
init_energy: -252.253036379603
init_energy: -252.25303637960297
init_stress: ! |2-
1.2648173379127915e+01 9.8987186508472114e+00 -2.2546892029975140e+01 -4.8774048841283184e+00 2.3394385854749725e+01 8.0008046681362437e+00
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: -252.29533087732
run_energy: -252.2953308773198
run_stress: ! |2-
1.2679233523358512e+01 9.9049911944774891e+00 -2.2584224717836005e+01 -4.9222953229219746e+00 2.3439232765403958e+01 8.0455044326920557e+00
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-fourier.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral fourier
@ -17,7 +18,7 @@ dihedral_coeff: ! |
5 5 75 1 120 42 2 140 35 2 160 21 2 110 10 2 20
extract: ! ""
natoms: 29
init_energy: 4237.11651056645
init_energy: 4237.116510566447
init_stress: ! |-
-1.3707440529302690e+02 -1.1775005714687839e+02 2.5482446243990526e+02 -6.0912155352783621e+01 -5.1858430299845004e+01 6.0101035915715130e+01
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 4233.36580637715
run_energy: 4233.365806377151
run_stress: ! |-
-1.3658608701216593e+02 -1.1640355380892572e+02 2.5298964082109160e+02 -5.9498600086177774e+01 -5.3758494802170190e+01 5.9305904454019270e+01
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-harmonic.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral harmonic
@ -17,7 +18,7 @@ dihedral_coeff: ! |
5 19.0 -1 3
extract: ! ""
natoms: 29
init_energy: 789.17395858648
init_energy: 789.1739585864799
init_stress: ! |-
-6.2042484436524219e+01 1.2714037725306221e+02 -6.5097892816538135e+01 2.6648135399224223e+01 1.3495574921305175e+02 1.6236422290928121e+02
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.186635855008
run_energy: 786.1866358550078
run_stress: ! |-
-6.1891690150881182e+01 1.2738938495389695e+02 -6.5497694803015833e+01 2.6197221636385819e+01 1.3475397071041999e+02 1.6145289649182780e+02
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-helix.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 4e-13
skip_tests:
prerequisites: ! |
atom full
dihedral helix
@ -17,7 +18,7 @@ dihedral_coeff: ! |
5 19 90 13
extract: ! ""
natoms: 29
init_energy: 4634.43654570767
init_energy: 4634.436545707672
init_stress: ! |-
-8.0823732518007063e+01 9.9479187244686372e+01 -1.8655454726675949e+01 3.1101576556766464e+01 7.4461883645297817e+01 4.1747530138691431e+01
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 4604.29767615419
run_energy: 4604.297676154192
run_stress: ! |-
-7.9493088618049043e+01 1.0569468868590617e+02 -2.6201600067857370e+01 4.3225252542366661e+01 6.6510401367367706e+01 3.7958321007398133e+01
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-hybrid.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral harmonic
@ -18,7 +19,7 @@ dihedral_coeff: ! |
5 opls 19 90 13 15
extract: ! ""
natoms: 29
init_energy: 1501.66406241746
init_energy: 1501.6640624174602
init_stress: ! |-
-2.4645376253219257e+02 2.3613233899749815e+01 2.2284052863244389e+02 -1.0599361078821747e+02 1.5465939277742063e+02 2.1207702997596056e+02
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 1495.65001965091
run_energy: 1495.650019650912
run_stress: ! |-
-2.4383465439885845e+02 2.5649599381834832e+01 2.1818505501701961e+02 -1.0616938394760371e+02 1.5358337500265804e+02 2.1056893001808325e+02
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-multi_harmonic.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral multi/harmonic
@ -17,7 +18,7 @@ dihedral_coeff: ! |
5 19 90 13 15 58
extract: ! ""
natoms: 29
init_energy: 2854.98573165667
init_energy: 2854.9857316566695
init_stress: ! |2-
1.5681915450818258e+02 1.8843677355938829e+02 -3.4525592806757135e+02 1.8730498639126836e+02 3.9598161309144100e+00 -4.8403883145099769e+01
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 2849.07207400097
run_energy: 2849.0720740009674
run_stress: ! |2-
1.6000445937817227e+02 1.9195362353354110e+02 -3.5195808291171227e+02 1.9139433603598457e+02 1.5540720550179767e+00 -4.9876733950141848e+01
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-nharmonic.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral nharmonic
@ -17,7 +18,7 @@ dihedral_coeff: ! |
5 5 75 42 35 21 10
extract: ! ""
natoms: 29
init_energy: 2981.00073511673
init_energy: 2981.000735116725
init_stress: ! |2-
9.7597564011001154e+01 5.1552482481468100e+00 -1.0275281225914760e+02 1.8493829126960399e+01 -2.0812476993720594e+01 -1.8522149185389509e+01
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 2980.50579322915
run_energy: 2980.505793229148
run_stress: ! |2-
9.7895434490619337e+01 5.4213709524395828e+00 -1.0331680544305857e+02 1.8675877873066675e+01 -2.0991434453341569e+01 -1.8585983190992422e+01
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-opls.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:35 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral opls
@ -17,7 +18,7 @@ dihedral_coeff: ! |
5 19 90 13 15
extract: ! ""
natoms: 29
init_energy: 2260.68345252858
init_energy: 2260.6834525285753
init_stress: ! |-
-3.2511829957222659e+02 -2.5747791683620072e+01 3.5086609125584744e+02 -1.7284868467618747e+02 2.1513133474621105e+02 1.2517993158427078e+02
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 2256.24323239172
run_energy: 2256.2432323917246
run_stress: ! |-
-3.2088111205783395e+02 -2.5173179880186485e+01 3.4605429193802195e+02 -1.7344996511494091e+02 2.1594264221200305e+02 1.2609209164416541e+02
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-quadratic.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Feb 2021
lammps_version: 17 Feb 2022
tags: unstable
date_generated: Fri Feb 26 23:09:35 2021
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 1e-12
skip_tests:
prerequisites: ! |
atom full
dihedral quadratic
@ -18,7 +19,7 @@ dihedral_coeff: ! |
5 85 120
extract: ! ""
natoms: 29
init_energy: 6216.3143470666
init_energy: 6216.314347066598
init_stress: ! |2-
6.9779660668723466e+01 -3.5532909094858701e+02 2.8554943027986320e+02 -4.9195840209475091e+02 7.3625341259057109e+02 -5.7010808043243844e+02
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 6196.72060735877
run_energy: 6196.720607358772
run_stress: ! |2-
7.0261972144691427e+01 -3.5373405634218659e+02 2.8347208419750029e+02 -4.8865483402926805e+02 7.2876073597774234e+02 -5.6606999011775088e+02
run_forces: ! |2

7
unittest/force-styles/tests/dihedral-table_cut_linear.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Mar 2021
lammps_version: 17 Feb 2022
tags: unstable
date_generated: Tue Mar 23 08:05:02 202
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 1e-13
skip_tests:
prerequisites: ! |
atom full
dihedral table/cut
@ -51,7 +52,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 549.782031215547
run_energy: 549.7820312155467
run_stress: ! |-
-7.5056949042919044e+01 1.3698944188847955e+02 -6.1932492845560127e+01 3.3581673544215263e+01 1.2888596290133776e+02 1.9565093507759894e+02
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-table_cut_spline.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Mar 2021
date_generated: Tue Mar 23 08:06:45 202
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 2.5e-13
skip_tests:
prerequisites: ! |
atom full
dihedral table/cut
@ -17,7 +18,7 @@ dihedral_coeff: ! |
5 aat 0.25 170 175 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 552.218725263499
init_energy: 552.2187252634994
init_stress: ! |-
-7.4019824552159534e+01 1.3649499111894895e+02 -6.2475166566789284e+01 3.4617375151088808e+01 1.3019745657214429e+02 1.9709007795400348e+02
init_forces: ! |2
@ -50,7 +51,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 549.770211120194
run_energy: 549.7702111201936
run_stress: ! |-
-7.5054671721636595e+01 1.3699895801893166e+02 -6.1944286297295179e+01 3.3587137063275613e+01 1.2891678447538322e+02 1.9568224888755336e+02
run_forces: ! |2

9
unittest/force-styles/tests/dihedral-table_linear.yaml
View File

@ -1,8 +1,9 @@
---
lammps_version: 10 Mar 2021
lammps_version: 17 Feb 2022
tags: unstable
date_generated: Mon Mar 22 21:19:05 202
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 7.5e-14
skip_tests:
prerequisites: ! |
atom full
dihedral table
@ -18,7 +19,7 @@ dihedral_coeff: ! |
5 ${input_dir}/harmonic_dihedral.txt HARMONIC_5
extract: ! ""
natoms: 29
init_energy: 789.184256783584
init_energy: 789.1842567835844
init_stress: ! |-
-1.6165501104216639e+02 -7.4114380315441565e+01 2.3576939135760787e+02 -2.3488521541598647e+02 3.4341737187983938e+02 -1.5959461001900144e+02
init_forces: ! |2
@ -51,7 +52,7 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.199103735512
run_energy: 786.1991037355119
run_stress: ! |-
-1.5979555001643004e+02 -7.4781079673606996e+01 2.3457662969003690e+02 -2.3349637150864024e+02 3.4159374485946643e+02 -1.5956254217954015e+02
run_forces: ! |2

13
unittest/force-styles/tests/dihedral-table_spline.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Mar 2021
date_generated: Mon Mar 22 21:19:05 202
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:18:02 2022
epsilon: 1e-13
skip_tests:
prerequisites: ! |
atom full
dihedral table
@ -50,16 +51,16 @@ init_forces: ! |2
27 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
28 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
29 0.0000000000000000e+00 0.0000000000000000e+00 0.0000000000000000e+00
run_energy: 786.186636054773
run_energy: 786.1866360547726
run_stress: ! |-
-1.5982910389343505e+02 -7.4774149450379937e+01 2.3460325334381506e+02 -2.3353349487854388e+02 3.4161194489304893e+02 -1.5958869300328692e+02
run_forces: ! |2
1 -2.2302877568136338e+01 4.0672550148970281e+01 -9.0501596555606994e+01
2 -7.6795596366469354e+00 3.9696255711631245e+00 -3.7581781934774909e+00
3 9.2113037896352481e+01 -1.3743858578373496e+02 8.2424527928857074e+01
4 -4.8297128431903225e+01 -8.1171172458509702e+00 6.4789088257516795e+01
3 9.2113037896352495e+01 -1.3743858578373496e+02 8.2424527928857074e+01
4 -4.8297128431903239e+01 -8.1171172458509915e+00 6.4789088257516795e+01
5 -6.2249945655197145e+01 2.2813353706915890e+01 -5.3758960971523750e+00
6 9.1082266941280153e+01 1.3760435384789912e+02 -3.9497610389853719e+01
6 9.1082266941280153e+01 1.3760435384789918e+02 -3.9497610389853719e+01
7 -4.6896901941201634e+01 -5.0626903993409201e+01 8.3785409954385486e+00
8 2.2272760597411565e+02 1.5895499661752211e+02 5.7194518486415930e+01
9 -1.3424389468966993e+00 5.5961120653727576e+00 -1.0522843110369067e+00

57
unittest/force-styles/tests/fix-timestep-adapt_coul.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:07:45 202
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 5e-13
skip_tests:
prerequisites: ! |
atom full
fix adapt
@ -46,33 +47,33 @@ run_pos: ! |2
28 -2.7409194780982360e+00 -4.0232390590132754e+00 1.5874446954442702e+00
29 -1.3169303967683006e+00 -3.6019395338314788e+00 2.2736834157327834e+00
run_vel: ! |2
1 3.2647934948866072e-03 -1.0659515509476220e-03 -3.5596416446573862e-03
2 6.5461183155830240e-04 5.3408204488965814e-04 3.7281153774905299e-03
3 5.5824606761867453e-04 6.8767077705354802e-03 2.6081254050903369e-03
4 -3.0104306057251481e-03 -6.3737880755571717e-03 -5.7689309472175711e-04
5 -1.0695603162793169e-02 -9.3124438941875488e-03 -3.5561825582117166e-03
6 9.7217275192988716e-04 2.4037242875343898e-03 -1.4804194461220557e-03
1 3.2647934948866076e-03 -1.0659515509476238e-03 -3.5596416446573905e-03
2 6.5461183155830381e-04 5.3408204488966540e-04 3.7281153774905355e-03
3 5.5824606761867193e-04 6.8767077705354836e-03 2.6081254050903430e-03
4 -3.0104306057251447e-03 -6.3737880755571769e-03 -5.7689309472176372e-04
5 -1.0695603162793162e-02 -9.3124438941875540e-03 -3.5561825582117188e-03
6 9.7217275192988553e-04 2.4037242875343890e-03 -1.4804194461220559e-03
7 -9.8813125701116859e-04 7.1676860005907047e-05 -4.9726864557309155e-04
8 5.7695861497255153e-04 -2.8105851335220203e-03 5.2330664783477206e-03
8 5.7695861497255034e-04 -2.8105851335220216e-03 5.2330664783477206e-03
9 -1.4995649604676725e-03 3.1649947790849786e-06 2.0412648677152027e-03
10 1.5839012837707146e-03 3.0321007338515189e-03 -4.0872484640111792e-03
10 1.5839012837707183e-03 3.0321007338515206e-03 -4.0872484640111810e-03
11 -4.7758918532801661e-03 -2.6593274143911529e-03 -1.1550198582046794e-03
12 9.0128567357444442e-04 -1.2761751259519178e-03 -2.0871137241467094e-03
13 2.1567295863873783e-03 5.8607859346030983e-03 -7.1626599947017036e-04
14 3.5355218381749455e-03 -5.7850299516532602e-03 -3.4518030258956843e-03
15 -1.7110094580322296e-03 -6.3503642729395085e-03 5.8528583997245172e-03
16 -1.3548756014535996e-03 1.4721717701533786e-03 3.4684968840172224e-03
17 1.2456371869895035e-03 7.2712506650925211e-05 -1.0263875344785681e-03
18 -7.6671852987712384e-04 -6.2725590016584319e-04 -1.7887461816215443e-03
19 1.5144560879023705e-03 -2.7339688331763923e-03 8.2529894052008699e-03
20 3.1192665056846264e-03 3.0118796973856330e-03 3.9267694079263664e-03
21 -8.3441863827979606e-04 5.2127470504020413e-04 -1.3858761585700890e-03
22 -3.4781949993989694e-03 -3.5196597997799125e-03 6.4236038889072932e-03
23 -1.5073299456798523e-04 -5.2285186251896619e-03 4.8604614163606421e-03
24 -6.9684359242923175e-05 1.0646658518855285e-03 -9.5542384314521332e-04
25 5.4585615099357566e-03 -5.7013984855115978e-03 3.7920245454784174e-03
26 -1.8076492725572590e-03 -4.1945707008573113e-03 4.0407648570027713e-03
27 -3.5547747026063570e-05 1.1321728960280906e-03 -6.3187029759558986e-04
28 -4.2637774879869998e-05 -1.6726973615869391e-03 2.4434056859341056e-03
29 -3.5302833519675510e-03 -2.4353648747156768e-03 2.8116576375086392e-03
12 9.0128567357444941e-04 -1.2761751259519132e-03 -2.0871137241467146e-03
13 2.1567295863873757e-03 5.8607859346030888e-03 -7.1626599947016516e-04
14 3.5355218381749398e-03 -5.7850299516532654e-03 -3.4518030258956825e-03
15 -1.7110094580322357e-03 -6.3503642729395094e-03 5.8528583997245216e-03
16 -1.3548756014536032e-03 1.4721717701533812e-03 3.4684968840172237e-03
17 1.2456371869895037e-03 7.2712506650923897e-05 -1.0263875344785674e-03
18 -7.6671852987712384e-04 -6.2725590016584210e-04 -1.7887461816215476e-03
19 1.5144560879023672e-03 -2.7339688331763957e-03 8.2529894052008734e-03
20 3.1192665056846299e-03 3.0118796973856356e-03 3.9267694079263725e-03
21 -8.3441863827979530e-04 5.2127470504020510e-04 -1.3858761585700918e-03
22 -3.4781949993989733e-03 -3.5196597997799173e-03 6.4236038889072984e-03
23 -1.5073299456798317e-04 -5.2285186251896619e-03 4.8604614163606516e-03
24 -6.9684359242923826e-05 1.0646658518855307e-03 -9.5542384314521462e-04
25 5.4585615099357531e-03 -5.7013984855116048e-03 3.7920245454784174e-03
26 -1.8076492725572549e-03 -4.1945707008573139e-03 4.0407648570027765e-03
27 -3.5547747026063855e-05 1.1321728960280930e-03 -6.3187029759559127e-04
28 -4.2637774879872790e-05 -1.6726973615869458e-03 2.4434056859341064e-03
29 -3.5302833519675466e-03 -2.4353648747156820e-03 2.8116576375086435e-03
...

43
unittest/force-styles/tests/fix-timestep-adapt_hybrid.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:01:17 202
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 2e-14
skip_tests:
prerequisites: ! |
atom full
fix adapt
@ -45,33 +46,33 @@ run_pos: ! |2
28 -3.0374110711029547e+00 -3.8950976773182124e+00 1.3869509742028494e+00
29 -1.0900141540951092e+00 -3.3361017662313661e+00 2.3288506481859019e+00
run_vel: ! |2
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29 1.3987378313944554e-01 1.6482908858701009e-01 3.7930623655713772e-02
...

43
unittest/force-styles/tests/fix-timestep-adapt_pair.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Mar 2021
date_generated: Thu Mar 25 14:01:17 202
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 2e-14
skip_tests:
prerequisites: ! |
atom full
fix adapt
@ -45,33 +46,33 @@ run_pos: ! |2
28 -3.0374110711029547e+00 -3.8950976773182124e+00 1.3869509742028494e+00
29 -1.0900141540951092e+00 -3.3361017662313661e+00 2.3288506481859019e+00
run_vel: ! |2
1 -2.6363966609802322e-02 -2.1121682067821074e-02 3.6083903537541533e-02
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23 1.8820938314857302e-01 1.0738920901878871e-01 -5.3571267428950645e-02
24 1.3241508666550663e-02 -5.5202622564252735e-02 3.1590984003367552e-02
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29 1.3987378313944554e-01 1.6482908858701009e-01 3.7930623655713772e-02
...

65
unittest/force-styles/tests/fix-timestep-addforce_const.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:53 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 9e-12
skip_tests:
prerequisites: ! |
atom full
fix addforce
@ -11,15 +12,15 @@ post_commands: ! |
fix test solute addforce 0.0 -0.1 0.1
input_file: in.fourmol
natoms: 29
global_scalar: 1.48901835738129
global_scalar: 1.4890183573812936
global_vector: ! |-
3 0.030822392996626036 0.026014193882019754 -0.017708991389909556
3 0.030822392996469716 0.02601419388193449 -0.01770899138985982
run_pos: ! |2
1 -2.7045575291334861e-01 2.4912098953869757e+00 -1.6695239815574214e-01
2 3.1004076900710170e-01 2.9612149597462425e+00 -8.5464329005027972e-01
2 3.1004076900710170e-01 2.9612149597462425e+00 -8.5464329005027961e-01
3 -7.0398549308743119e-01 1.2305439518786667e+00 -6.2776812583732400e-01
4 -1.5818160726875390e+00 1.4837199951274893e+00 -1.2538503621778578e+00
5 -9.0719748669903200e-01 9.2650033697311973e-01 3.9956266031649879e-01
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6 2.4831714249110262e-01 2.8312325631591767e-01 -1.2314165454625041e+00
7 3.4143527198959711e-01 -2.2651747674360529e-02 -2.5292238033565768e+00
8 1.1743553514271237e+00 -4.8863828453992741e-01 -6.3782817835070349e-01
@ -33,7 +34,7 @@ run_pos: ! |2
16 2.6747030089515893e+00 -2.4124189004358674e+00 -2.3428869709464669e-02
17 2.2153577487661584e+00 -2.0898037210104183e+00 1.1963203850079958e+00
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22 4.3582355554440877e+00 -4.2126119427287128e+00 -4.4612844196313990e+00
@ -45,33 +46,33 @@ run_pos: ! |2
28 -2.7473562684513193e+00 -4.0200819932379153e+00 1.5830052163433885e+00
29 -1.3126000191359226e+00 -3.5962518039482334e+00 2.2746342468737333e+00
run_vel: ! |2
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26 2.0485904034793470e-03 2.7813358633281375e-03 4.3245727149043870e-03
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22 -7.0694199254559935e-03 -4.2577148925067691e-03 2.8079117615819541e-04
23 6.0446963117369744e-03 -1.4000131614987045e-03 2.5819754847190186e-03
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28 -6.2544520861381294e-03 1.4127711176493071e-03 -1.8429821884921316e-03
29 6.4110631547741482e-04 3.1273432720868794e-03 3.7253671104628822e-03
...

61
unittest/force-styles/tests/fix-timestep-addforce_variable.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:53 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 2e-11
skip_tests:
prerequisites: ! |
atom full
fix addforce
@ -16,9 +17,9 @@ post_commands: ! |
fix test solute addforce v_xforce 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_scalar: -66.6128081721324
global_scalar: -66.61280817213238
global_vector: ! |-
3 0.030822805860552194 0.026012717110660333 -0.017710664092739137
3 0.03082280586049535 0.026012717110660333 -0.017710664092760453
run_pos: ! |2
1 -2.7047214228789879e-01 2.4912159473897288e+00 -1.6695741351125751e-01
2 3.1010217675350321e-01 2.9612343643897283e+00 -8.5465678502037923e-01
@ -27,7 +28,7 @@ run_pos: ! |2
5 -9.0738248321725767e-01 9.2652118661051119e-01 3.9954717998547740e-01
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@ -50,33 +51,33 @@ run_pos: ! |2
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run_vel: ! |2
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...

60
unittest/force-styles/tests/fix-timestep-addtorque_const.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:22:56 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 2.5e-11
skip_tests:
prerequisites: ! |
@ -12,9 +12,9 @@ post_commands: ! |
fix test solute addtorque 0.0 -0.1 0.1
input_file: in.fourmol
natoms: 29
global_scalar: 0.03956049051638778
global_scalar: 0.03956049051638787
global_vector: ! |-
3 0.02948441541406055 0.004458628473514636 -0.07131104480401973
3 0.029484415414145815 0.004458628473543058 -0.07131104480436079
run_pos: ! |2
1 -2.7045608765305873e-01 2.4912155300266194e+00 -1.6695862419419480e-01
2 3.1003988022271212e-01 2.9612351370415912e+00 -8.5466347382340779e-01
@ -27,7 +27,7 @@ run_pos: ! |2
9 1.3800521862844288e+00 -2.5274734046648356e-01 2.8353984607063565e-01
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15 2.9695286693280316e+00 5.5422635676528331e-01 -1.2342015684967804e+00
@ -46,33 +46,33 @@ run_pos: ! |2
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29 -1.3126000191359861e+00 -3.5962518039482929e+00 2.2746342468737843e+00
run_vel: ! |2
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29 6.4110631534308282e-04 3.1273432719597922e-03 3.7253671105664898e-03
...

60
unittest/force-styles/tests/fix-timestep-addtorque_variable.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 30 Jul 2021
date_generated: Sun Aug 22 14:26:01 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 5e-11
skip_tests:
prerequisites: ! |
@ -16,14 +16,14 @@ post_commands: ! |
fix test solute addtorque v_xforce 0.0 v_zforce
input_file: in.fourmol
natoms: 29
global_scalar: 0.040192344862746324
global_scalar: 0.04019234486274616
global_vector: ! |-
3 0.029484377941315643 0.004458348825806979 -0.07131114647916093
3 0.02948437794124459 0.004458348825863823 -0.07131114647904724
run_pos: ! |2
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@ -50,33 +50,33 @@ run_pos: ! |2
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29 -1.3126000191359821e+00 -3.5962518039482925e+00 2.2746342468737826e+00
run_vel: ! |2
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27 4.5604120268971388e-04 -1.0305523027678237e-03 2.1188058390995691e-04
28 -6.2544520861874068e-03 1.4127711176147842e-03 -1.8429821884809684e-03
29 6.4110631535004947e-04 3.1273432719582041e-03 3.7253671105630681e-03
...

65
unittest/force-styles/tests/fix-timestep-aveforce_const.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:53 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 2e-11
skip_tests:
prerequisites: ! |
atom full
fix aveforce
@ -12,7 +13,7 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
global_vector: ! |-
3 0.030693239277496787 0.026836713504508225 -0.017872771454378267
3 0.030693239277468365 0.02683671350456507 -0.017872771454392478
run_pos: ! |2
1 -2.7837937276378577e-01 2.4738323337395633e+00 -1.7244628118937513e-01
2 3.0739712238693778e-01 2.9607606438663985e+00 -8.4971558628080046e-01
@ -44,33 +45,33 @@ run_pos: ! |2
28 -2.7473562684449138e+00 -4.0200819932443128e+00 1.5830052163349162e+00
29 -1.3126000190352287e+00 -3.5962518039727378e+00 2.2746342468394127e+00
run_vel: ! |2
1 7.7878588734526198e-04 5.8382345680427130e-04 -2.1588360870901697e-04
2 2.7133298635754447e-03 4.6080941432587817e-03 3.6012143490662431e-03
3 -1.2735533433080959e-03 1.6040104178824128e-03 -3.2928787663304100e-04
4 -9.2790908405729388e-04 -1.2743370998098266e-03 -4.0998381156616033e-03
5 -1.1797079389975749e-03 7.3369545190079568e-04 8.9682557646519266e-05
6 -3.0901428918666851e-04 1.2686815717087763e-03 8.0263701588449308e-04
7 -1.1028454231743601e-04 -7.7279598321444340e-04 -7.6700101339104750e-04
8 3.9071065119356116e-04 -8.2032217860919109e-04 1.5725797910453806e-04
9 1.2479299632287711e-03 -2.6813940130008974e-03 1.1324196703928796e-03
10 4.5021559737281377e-04 4.8844497171634344e-04 -2.2646836122846916e-04
11 -3.6939982362589797e-04 -1.5494557630536987e-03 -2.8969796085021034e-03
12 1.0852092126307005e-03 -6.5651598379105566e-04 -1.2902212798795269e-03
13 4.0758327867858645e-03 3.4838016716369673e-03 -7.6258549719693985e-04
14 -1.3799533732466697e-04 -4.0861534316170862e-03 -3.9126867377128425e-03
15 -4.3297938711093853e-03 -3.2008147343211384e-03 3.2244512840176650e-03
16 -9.6589991406029584e-05 -5.0702273154864109e-04 1.5014598698974305e-03
17 6.5701621273287663e-04 3.6121026772938211e-04 8.4012943587149819e-04
18 -8.0066194144632968e-04 -8.6271665406919022e-04 -1.4482973852517659e-03
19 1.2452388413347042e-03 -2.5061108560376941e-03 7.2998638677115694e-03
20 3.5930058301559932e-03 3.6938856643002412e-03 3.2322734436995241e-03
21 -1.4689171694767468e-03 -2.7352531122827996e-04 7.0581004752321775e-04
22 -7.0694198156340390e-03 -4.2577150557873162e-03 2.8079073381937999e-04
23 6.0446966473114254e-03 -1.4000132185293601e-03 2.5819751444891522e-03
24 3.1926504097853274e-04 -9.9445515850083571e-04 1.5000252605154639e-04
25 1.3789938296094050e-04 -4.4335889216404701e-03 -8.1807768663880035e-04
26 2.0485906001141111e-03 2.7813359981121301e-03 4.3245729315533402e-03
27 4.5604045866279167e-04 -1.0305531425500631e-03 2.1187980949232823e-04
28 -6.2544520799773665e-03 1.4127711082282343e-03 -1.8429822100198981e-03
29 6.4110649930657559e-04 3.1273432105699108e-03 3.7253670414334056e-03
1 7.7878588734526220e-04 5.8382345680427087e-04 -2.1588360870901702e-04
2 2.7133298635754447e-03 4.6080941432587817e-03 3.6012143490662413e-03
3 -1.2735533433080959e-03 1.6040104178824115e-03 -3.2928787663304089e-04
4 -9.2790908405729398e-04 -1.2743370998098275e-03 -4.0998381156616033e-03
5 -1.1797079389975747e-03 7.3369545190079502e-04 8.9682557646519117e-05
6 -3.0901428918666873e-04 1.2686815717087750e-03 8.0263701588449308e-04
7 -1.1028454231743600e-04 -7.7279598321444340e-04 -7.6700101339104750e-04
8 3.9071065119356110e-04 -8.2032217860919152e-04 1.5725797910453801e-04
9 1.2479299632287713e-03 -2.6813940130008991e-03 1.1324196703928796e-03
10 4.5021559737281355e-04 4.8844497171634312e-04 -2.2646836122846922e-04
11 -3.6939982362589775e-04 -1.5494557630536996e-03 -2.8969796085021051e-03
12 1.0852092126307005e-03 -6.5651598379105598e-04 -1.2902212798795274e-03
13 4.0758327867858627e-03 3.4838016716369656e-03 -7.6258549719693985e-04
14 -1.3799533732466700e-04 -4.0861534316170862e-03 -3.9126867377128425e-03
15 -4.3297938711093871e-03 -3.2008147343211401e-03 3.2244512840176633e-03
16 -9.6589991406029570e-05 -5.0702273154864142e-04 1.5014598698974300e-03
17 6.5701621273287674e-04 3.6121026772938173e-04 8.4012943587149819e-04
18 -8.0066194144632946e-04 -8.6271665406918968e-04 -1.4482973852517689e-03
19 1.2452388413347010e-03 -2.5061108560376988e-03 7.2998638677115729e-03
20 3.5930058301559954e-03 3.6938856643002420e-03 3.2322734436995297e-03
21 -1.4689171694767459e-03 -2.7352531122827909e-04 7.0581004752321504e-04
22 -7.0694198156340459e-03 -4.2577150557873223e-03 2.8079073381938514e-04
23 6.0446966473114263e-03 -1.4000132185293601e-03 2.5819751444891592e-03
24 3.1926504097853198e-04 -9.9445515850083333e-04 1.5000252605154509e-04
25 1.3789938296093833e-04 -4.4335889216404753e-03 -8.1807768663879959e-04
26 2.0485906001141158e-03 2.7813359981121266e-03 4.3245729315533419e-03
27 4.5604045866279140e-04 -1.0305531425500601e-03 2.1187980949232739e-04
28 -6.2544520799773700e-03 1.4127711082282278e-03 -1.8429822100198981e-03
29 6.4110649930657960e-04 3.1273432105699073e-03 3.7253670414334103e-03
...

65
unittest/force-styles/tests/fix-timestep-aveforce_variable.yaml
View File

@ -1,7 +1,8 @@
---
lammps_version: 10 Feb 2021
date_generated: Fri Feb 26 23:09:53 2021
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:58 2022
epsilon: 2.5e-11
skip_tests:
prerequisites: ! |
atom full
fix aveforce
@ -17,7 +18,7 @@ post_commands: ! |
input_file: in.fourmol
natoms: 29
global_vector: ! |-
3 0.030693295891580874 0.026836837377516076 -0.017872935896505737
3 0.03069329589166614 0.026836837377629763 -0.017872935896761533
run_pos: ! |2
1 -2.7837937276374769e-01 2.4738383080233710e+00 -1.7245068722373783e-01
2 3.0739712238707101e-01 2.9607815224227170e+00 -8.4973098421627558e-01
@ -49,33 +50,33 @@ run_pos: ! |2
28 -2.7473562684449337e+00 -4.0200819932443297e+00 1.5830052163349233e+00
29 -1.3126000190352873e+00 -3.5962518039727915e+00 2.2746342468394607e+00
run_vel: ! |2
1 7.7878588741877761e-04 5.8979774068710158e-04 -2.1946817916036033e-04
2 2.7133298638323611e-03 4.6289726998393786e-03 3.5886872146927650e-03
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4 -9.2790908380037786e-04 -1.2534585432292294e-03 -4.1123652500350801e-03
5 -1.1797079387406584e-03 7.5457400848139206e-04 7.7155423273043028e-05
6 -3.0901428910093626e-04 1.2756486928642149e-03 7.9845674304936847e-04
7 -1.1028454225307708e-04 -7.6756578695323120e-04 -7.7013913125426926e-04
8 3.9071065126707630e-04 -8.1434789472636080e-04 1.5367340865319470e-04
9 1.2479299634856876e-03 -2.6605154564203013e-03 1.1198925360194041e-03
10 4.5021559745854603e-04 4.9541209287178283e-04 -2.3064863406359372e-04
11 -3.6939982336898174e-04 -1.5285772064731016e-03 -2.9095067428755814e-03
12 1.0852092127164327e-03 -6.4954886263561627e-04 -1.2944015527146522e-03
13 4.0758327870427770e-03 3.5046802282175634e-03 -7.7511263157041598e-04
14 -1.3799533706775074e-04 -4.0652748750364892e-03 -3.9252138720863193e-03
15 -4.3297938708524728e-03 -3.1799361777405423e-03 3.2119241496441869e-03
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18 -8.0066194243028337e-04 -8.6271665609198686e-04 -1.4482973824143013e-03
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23 6.0446966473247238e-03 -1.4000132185192382e-03 2.5819751444644172e-03
24 3.1926504141381389e-04 -9.9445515800801552e-04 1.5000252615930676e-04
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26 2.0485906001419412e-03 2.7813359981542908e-03 4.3245729315573517e-03
27 4.5604045784400024e-04 -1.0305531431206094e-03 2.1187980985975486e-04
28 -6.2544520800211943e-03 1.4127711081968837e-03 -1.8429822100071731e-03
29 6.4110649918605221e-04 3.1273432104571073e-03 3.7253670415284034e-03
1 7.7878588741877718e-04 5.8979774068710147e-04 -2.1946817916036038e-04
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4 -9.2790908380037710e-04 -1.2534585432292305e-03 -4.1123652500350783e-03
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28 -6.2544520800211960e-03 1.4127711081968774e-03 -1.8429822100071731e-03
29 6.4110649918605622e-04 3.1273432104571043e-03 3.7253670415284051e-03
...

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