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update unit tests for pair style bugfixes

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This commit is contained in:
Axel Kohlmeyer
2022-11-23 12:24:29 -05:00
parent ed756f5077
commit b2f680e4bc
3 changed files with 190 additions and 190 deletions
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128
unittest/force-styles/tests/mol-pair-nm_cut_coul_cut.yaml
View File

@ -1,7 +1,7 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:35 2022
epsilon: 5e-13
lammps_version: 3 Nov 2022
date_generated: Wed Nov 23 12:21:08 2022
epsilon: 2e-12
skip_tests:
prerequisites: ! |
atom full
@ -33,72 +33,72 @@ extract: ! |
nn 2
mm 2
natoms: 29
init_vdwl: 184.28678589160327
init_coul: -135.3222017722983
init_vdwl: 184.287044185624
init_coul: -137.87932620011787
init_stress: ! |2-
5.1099535412443879e+02 4.9267015856417487e+02 1.0972826650625757e+03 -1.9179119371088936e+02 -3.5985836516943652e+00 1.6890666491875683e+02
5.0652399415102809e+02 4.9736621002026737e+02 1.0945023745733126e+03 -1.9301832865224381e+02 1.8762224642096914e-01 1.7162238049862481e+02
init_forces: ! |2
1 -3.3237622364758597e+00 6.7713954997753760e+01 8.3067188829067177e+01
2 3.9621008700560012e+01 3.0171229889604540e+01 -4.8145332639882334e+01
3 -3.5364644744971940e+01 -9.6539501255026011e+01 -3.5029548782863188e+01
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6 -2.0517469128198312e+02 2.3641073678086124e+02 2.8403110395134235e+02
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8 3.4432579872496632e+01 -2.3062478463316680e+01 1.0196257581358861e+02
9 2.1504316475975024e+01 1.5520947058320779e+01 8.8721284584619994e+01
10 1.3156277736186865e+02 -1.5256269193303697e+02 -4.7528776206099316e+01
11 -1.1549608580120421e+00 7.0751627315313514e-01 -1.2306532477500820e+00
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15 1.9536455977505707e-01 4.6553673584615141e-01 -7.3823010387388632e-01
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17 -1.1530269288646562e+02 8.4705249217102178e+01 2.9252691476710731e+02
18 1.2607896146319246e+00 6.6515350853351460e+00 -9.8941034529134715e+00
19 1.6182226631729169e+00 -1.6594283813607693e+00 5.6553541079235838e+00
20 -3.4521573063242741e+00 -3.1789176785999720e+00 4.2591620921699045e+00
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23 4.0112972843495513e+01 2.2949867135700025e+01 -9.6970781334064569e+00
1 -3.5396501309981954e+00 6.6944364611585584e+01 8.3059219120660856e+01
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8 3.4432579872496632e+01 -2.3062478463316697e+01 1.0196257581358860e+02
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23 4.0112972843495520e+01 2.2949867135700025e+01 -9.6970781334064569e+00
24 6.6473466694181287e+00 -4.2720688813774373e+01 2.5475101119120744e+01
25 -3.3278855135511762e+01 2.8247579501663811e+00 -2.7042493390233950e+01
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28 -3.9953070294941519e+01 1.3962092508592026e+01 -2.6231057257176037e+01
29 3.0657392434855581e+01 3.0940622604427993e+01 8.6697893689665211e+00
run_vdwl: 182.40565476045293
run_coul: -135.3428229317011
27 1.0999054445115412e+01 -4.4499512409282737e+01 1.7412735099868630e+01
28 -3.9953070294941519e+01 1.3962092508592027e+01 -2.6231057257176040e+01
29 3.0657392434855577e+01 3.0940622604427993e+01 8.6697893689665193e+00
run_vdwl: 182.40627457531505
run_coul: -137.89878255208336
run_stress: ! |2-
5.0949331883645084e+02 4.9079274612266465e+02 1.0779924919705209e+03 -1.8978874005409725e+02 -2.3414288930535676e+00 1.6680086396779814e+02
5.0502284487804911e+02 4.9549254038893065e+02 1.0752131218453601e+03 -1.9101402318764428e+02 1.4448370451390913e+00 1.6951693900962570e+02
run_forces: ! |2
1 -3.0222512967714557e+00 6.7548505252631742e+01 8.2368596588550062e+01
2 3.9249247328631569e+01 2.9923489231546629e+01 -4.7570871930892892e+01
3 -3.5327226055520775e+01 -9.6102750283993871e+01 -3.4890589040756382e+01
4 -5.2696455605069259e-01 1.6213860296922811e-01 -7.2430457126338410e-01
5 -5.9400169113171586e-01 3.6136912208033589e-01 7.9530286564994024e-01
6 -2.0274433560773628e+02 2.3284786713406370e+02 2.7401951211582013e+02
7 1.4053553144930220e+01 -8.1102084254822103e+01 -4.1219124551744085e+02
8 3.2718675446198795e+01 -2.1551046804011083e+01 1.0097962112112319e+02
9 2.1323856224128093e+01 1.5222193966786529e+01 8.7834851199368813e+01
10 1.3130268818222987e+02 -1.5219622702094762e+02 -4.7515342312770102e+01
11 -1.1541261444752642e+00 7.1381752451384339e-01 -1.2230561924848902e+00
12 8.2264000446385346e+00 2.8299212831552727e+00 -1.6299507774035358e+00
13 2.1792987819368359e-01 -2.5267817510362128e-01 -1.9040070778804069e-02
14 -1.4863827602148627e+00 4.9691341825375590e-01 -6.4929126993868946e-01
15 1.9516446161304488e-01 4.6409461483290748e-01 -7.4066880359248788e-01
16 1.1245063534493042e+02 -8.2380964098503739e+01 -2.8939941367324343e+02
17 -1.1367888495468203e+02 8.3736413965239862e+01 2.8833591319216583e+02
18 1.2131213413750925e+00 6.6087858905244472e+00 -9.8443684782076062e+00
19 1.6546892701962139e+00 -1.6335518483372100e+00 5.6675264381026587e+00
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25 -3.4137823679541398e+01 2.8946896673905611e+00 -2.7774080649897098e+01
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28 -4.0123206182868742e+01 1.4015089779144132e+01 -2.6301107890805710e+01
29 3.0672957337757669e+01 3.0995677534193614e+01 8.7335515148952023e+00
1 -3.2370828229989943e+00 6.6780774771428867e+01 8.2360566992843957e+01
2 3.9248669659652556e+01 2.9923101710814461e+01 -4.7570156486162247e+01
3 -3.5272405495891725e+01 -9.6156898011190052e+01 -3.4920858821878639e+01
4 -5.2696307806019427e-01 1.6213782144861011e-01 -7.2430297098202856e-01
5 -5.9400132072875222e-01 3.6136881819958322e-01 7.9530174833943768e-01
6 -2.0274433109253258e+02 2.3284785750828254e+02 2.7401951291433039e+02
7 1.4053553193905296e+01 -8.1102076691627317e+01 -4.1219125509985423e+02
8 3.2718449282709940e+01 -2.1550864085726676e+01 1.0097970359571399e+02
9 2.1323849598698548e+01 1.5222193680732165e+01 8.7834847272654116e+01
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13 2.1792142656044974e-01 -2.5267485273151963e-01 -1.9040900180560982e-02
14 -1.4863809886398240e+00 4.9691277039032383e-01 -6.4928587974626595e-01
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16 1.1264998906650452e+02 -8.1693726909197835e+01 -2.8938652282069330e+02
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18 1.2131256191519586e+00 6.6087841118467869e+00 -9.8443636765781175e+00
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20 -3.4406162815803181e+00 -3.1608941993411719e+00 4.2021061175034422e+00
21 -1.5436168448451303e+01 -1.8780058922578032e+01 4.5668818732530838e+01
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25 -3.4137823381351410e+01 2.8946870622451546e+00 -2.7774076485443004e+01
26 2.6093689507109417e+01 3.9671649820489279e+01 2.8124906008412616e+00
27 1.1152133422843132e+01 -4.4609063038241878e+01 1.7417265391517304e+01
28 -4.0123145645809892e+01 1.4014953690801475e+01 -2.6300937504650808e+01
29 3.0673827973027787e+01 3.0996718146876649e+01 8.7338378159710270e+00
...

126
unittest/force-styles/tests/mol-pair-nm_cut_coul_long.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:35 2022
lammps_version: 3 Nov 2022
date_generated: Wed Nov 23 12:21:08 2022
epsilon: 7.5e-13
skip_tests:
prerequisites: ! |
@ -39,72 +39,72 @@ extract: ! |
mm 2
cut_coul 0
natoms: 29
init_vdwl: 184.28678589160327
init_vdwl: 184.287044185624
init_coul: 225.82181512692495
init_stress: ! |2-
5.1535561642229106e+02 5.0058662653359033e+02 1.1159625282020661e+03 -1.8397466102442883e+02 -2.0220636765660638e+00 1.7544854550792292e+02
5.1535625659153879e+02 5.0058721227699067e+02 1.1159628277106565e+03 -1.8397448571567824e+02 -2.0224936628921029e+00 1.7544839728662993e+02
init_forces: ! |2
1 -3.0654526282473653e+00 6.6615864099533127e+01 8.2943973715838268e+01
2 3.9068866013811309e+01 2.9455617832505151e+01 -4.7591021495719247e+01
3 -3.5280048507313708e+01 -9.6589706921967377e+01 -3.5074530442718626e+01
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5 -7.3666031116459629e-01 3.1866503947918778e-01 8.0597153193899140e-01
6 -2.0569141405030027e+02 2.3627567491105717e+02 2.8443813098936624e+02
7 1.4533357696957466e+01 -8.2901362570668283e+01 -4.2411675286042595e+02
8 3.4572734326141102e+01 -2.2709011166557751e+01 1.0190201388959704e+02
9 2.1302134918689685e+01 1.5382116555420744e+01 8.8486496066808485e+01
10 1.3163065394972341e+02 -1.5255187760681488e+02 -4.7566872183542166e+01
11 -1.0673114564038046e+00 6.0655281622864732e-01 -1.2545988594461333e+00
12 7.7809585200300058e+00 3.1160398793201316e+00 -1.4701791888504216e+00
13 5.3014557250212346e-01 -2.5075115207640880e-01 -1.8692015200156273e-01
14 -1.3123789187002088e+00 4.0626415990577358e-01 -7.3662740015731798e-01
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4 -6.6290078829733778e-01 1.7069498108397516e-01 -6.5698974844320646e-01
5 -7.3666031116459629e-01 3.1866503947918762e-01 8.0597153193899174e-01
6 -2.0569141405030027e+02 2.3627567491105717e+02 2.8443813098936630e+02
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17 -1.1537978255115650e+02 8.4825361701504292e+01 2.9365401995966465e+02
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20 -2.9130824841870520e+00 -3.9872076040781712e+00 4.1253374345150977e+00
21 -1.5875799236371092e+01 -1.5889897784585100e+01 4.7172238936549107e+01
22 -2.5015657684773856e+01 -7.0704088600117272e+00 -3.6174324111002072e+01
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24 7.4996662349142147e+00 -4.3426856761904077e+01 2.2815324534810056e+01
25 -3.3807147976811798e+01 2.9988027310973613e+00 -2.7577372367283733e+01
26 2.5746888892709649e+01 4.0174454060022633e+01 4.1505216253578832e+00
27 1.0861995979992932e+01 -4.6328822142297405e+01 1.8883010243779164e+01
28 -4.0470174882584459e+01 1.5020795051869365e+01 -2.6766823901697389e+01
29 2.9999319404392626e+01 3.1302945187447804e+01 7.8628922608669090e+00
run_vdwl: 182.40255929507265
run_coul: 225.80523122237145
26 2.5746888892709649e+01 4.0174454060022640e+01 4.1505216253578832e+00
27 1.0861910045154971e+01 -4.6328889070692995e+01 1.8883074794015705e+01
28 -4.0470174882584466e+01 1.5020795051869364e+01 -2.6766823901697389e+01
29 2.9999319404392619e+01 3.1302945187447808e+01 7.8628922608669081e+00
run_vdwl: 182.4028175410934
run_coul: 225.8052312234039
run_stress: ! |2-
5.1384631551491782e+02 4.9870417055031982e+02 1.0966342093912015e+03 -1.8197324336578851e+02 -7.7105078556388151e-01 1.7333789878387816e+02
5.1384695555524797e+02 4.9870475622702440e+02 1.0966345088415544e+03 -1.8197306815785140e+02 -7.7148065920433828e-01 1.7333775064278868e+02
run_forces: ! |2
1 -2.7683190788522740e+00 6.6449095933852917e+01 8.2247798763054263e+01
2 3.8702194737017720e+01 2.9212212087553127e+01 -4.7019606503568262e+01
3 -3.5243454712977965e+01 -9.6154953753202179e+01 -3.4936504547233788e+01
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5 -7.3566520752177100e-01 3.2004552783623724e-01 8.0428279587216267e-01
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7 1.4300022426556877e+01 -8.0959802783401827e+01 -4.1226588339681336e+02
8 3.2858865815794836e+01 -2.1199692716643838e+01 1.0091081448967174e+02
9 2.1122712553671928e+01 1.5084944366082448e+01 8.7605507483986727e+01
10 1.3136998924075732e+02 -1.5218480626807963e+02 -4.7552578947927799e+01
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29 3.0014314791906596e+01 3.1359612633147766e+01 7.9297743740230970e+00
...

126
unittest/force-styles/tests/mol-pair-nm_cut_coul_table.yaml
View File

@ -1,6 +1,6 @@
---
lammps_version: 17 Feb 2022
date_generated: Fri Mar 18 22:17:35 2022
lammps_version: 3 Nov 2022
date_generated: Wed Nov 23 12:21:08 2022
epsilon: 5e-12
skip_tests: gpu
prerequisites: ! |
@ -39,72 +39,72 @@ extract: ! |
mm 2
cut_coul 0
natoms: 29
init_vdwl: 184.28678589160327
init_coul: 225.82185134782813
init_vdwl: 184.287044185624
init_coul: 225.8218513478281
init_stress: ! |2-
5.1535563668501300e+02 5.0058663228965906e+02 1.1159625416266908e+03 -1.8397465772983549e+02 -2.0220541814186075e+00 1.7544854959858193e+02
5.1535627685426095e+02 5.0058721803305957e+02 1.1159628411352805e+03 -1.8397448242108504e+02 -2.0224841677449517e+00 1.7544840137728934e+02
init_forces: ! |2
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1 -3.0654576533494127e+00 6.6615850047892891e+01 8.2943972120581122e+01
2 3.9068865513677615e+01 2.9455617099928201e+01 -4.7591020157569005e+01
3 -3.5280048398649157e+01 -9.6589707037291518e+01 -3.5074530567243464e+01
4 -6.6290079171346505e-01 1.7069544377339213e-01 -6.5698955820925042e-01
5 -7.3666014335594099e-01 3.1866598696678072e-01 8.0597176706748563e-01
6 -2.0569141450616158e+02 2.3627567585415383e+02 2.8443812919367736e+02
7 1.4533356899344014e+01 -8.2901362616912394e+01 -4.2411675492205256e+02
8 3.4572733596567637e+01 -2.2709011431274082e+01 1.0190201593114163e+02
9 2.1302136717273982e+01 1.5382115964517633e+01 8.8486497965632879e+01
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11 -1.0673115707973471e+00 6.0655351752474329e-01 -1.2545987554013556e+00
12 7.7809586887870594e+00 3.1160399372388605e+00 -1.4701800924466619e+00
13 5.3014565234400191e-01 -2.5075128500262650e-01 -1.8692002168697544e-01
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22 -2.5015660385936840e+01 -7.0704105161901358e+00 -3.6174325746867005e+01
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29 2.9999322027766638e+01 3.1302945696716428e+01 7.8628937666919105e+00
run_vdwl: 182.40255928657774
run_coul: 225.80526621801556
26 2.5746891183225689e+01 4.0174455514363835e+01 4.1505232593253609e+00
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28 -4.0470177594126930e+01 1.5020794116966732e+01 -2.6766825117758025e+01
29 2.9999322027766638e+01 3.1302945696716428e+01 7.8628937666919114e+00
run_vdwl: 182.40281753260578
run_coul: 225.80526621917056
run_stress: ! |2-
5.1384633450263470e+02 4.9870417152157029e+02 1.0966342229480442e+03 -1.8197323856665997e+02 -7.7104387031605370e-01 1.7333790492919763e+02
5.1384697454379841e+02 4.9870475719746798e+02 1.0966345223981718e+03 -1.8197306335846980e+02 -7.7147374345845032e-01 1.7333775678806884e+02
run_forces: ! |2
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2 3.8702193821877493e+01 2.9212211419425969e+01 -4.7019604804325617e+01
3 -3.5243454585514591e+01 -9.6154953863738911e+01 -3.4936504643788560e+01
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...