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This commit is contained in:
Axel Kohlmeyer 2020-05-27 06:43:37 -04:00
parent 29bd22a7ea
commit 66e34f541c
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GPG Key ID: D9B44E93BF0C375A
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155
unittest/force-styles/tests/manybody-pair-gw.yaml Normal file
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---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:34:15 202
epsilon: 1e-13
prerequisites: ! |
pair gw
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: gw
pair_coeff: ! |
* * SiC.gw Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -175.936189332503
init_coul: 0
init_stress: ! |-
-5.8276420551105821e+02 -5.8346830418436662e+02 -5.9635186090956915e+02 -4.0793904942361108e+00 -2.1745769426357356e+01 6.6659517988421783e+01
init_forces: ! |2
2 4.2357502846692050e+00 -1.0684948194982658e+01 7.8771260447967384e-01
5 5.6356217986200070e+00 5.0000768669845739e+00 7.2555453803852439e+00
4 1.3053845228045087e+00 -1.1939969136779807e+00 1.1402808300021505e+01
9 -1.4781063062061760e+01 3.8439767160068050e-01 1.1989506818951920e+00
11 2.2298859075728452e+00 4.2642036622917443e+00 7.9491883549356395e+00
13 -8.1934442969032362e-01 -2.9671165161482826e+00 7.1910517613949643e-01
8 -3.3071119986187840e+00 -8.5637325073483850e-01 1.7806260554154885e-01
27 1.7416046508201783e+00 -8.0463285375032374e+00 4.5451811986594876e-01
12 8.5883724596626809e+00 -8.0924194026005534e+00 -5.8623322353813272e+00
16 -7.0067366748220881e+00 6.2830854151483777e+00 3.7585497395851859e+00
17 9.0905582651496228e+00 3.4397567563062226e+00 6.2865859384567289e+00
18 -3.7214378635474126e+00 -3.6025131340548784e+00 1.8833585588346959e+00
21 -2.7802773760060555e+00 -1.0907996739970134e+01 1.2455850331305434e+00
19 4.2329545594690948e-01 -3.9381769512998726e+00 -8.3399572256640369e+00
29 4.3809985053476472e+00 8.7006006280132819e+00 -2.5085295217060066e+00
24 4.8832090771515020e+00 7.1126931295568605e+00 1.8948749694354730e+00
26 6.4193598371022759e-02 2.7384662279991095e-01 -7.1402609412555469e+00
1 -8.7926636042793973e+00 -1.7562715016439774e+00 -4.5862136805468579e-01
32 8.0683746340921250e+00 4.8645101145691445e+00 -4.2398095537132292e+00
7 -3.4705773220172071e+00 -6.8307531883308439e+00 -6.9347131449224149e+00
15 5.3938836431044468e-02 -9.2248237708860614e-01 -9.3587492833217585e+00
33 -9.4005252571549924e+00 -6.1931403820138788e+00 4.8929083518309726e+00
6 7.0002225174685622e+00 -4.8444755472447731e+00 3.8855862246844750e+00
10 -6.7082046379875218e+00 2.6859550331152078e+00 -3.3137123359811049e+00
14 6.5884837181499769e+00 3.0287795154024613e+00 -7.3778415419231083e+00
44 1.4577056026759643e+00 4.3313512565327299e+00 1.2961201157269365e+01
49 -6.3914488137818575e+00 8.9625197638904499e+00 -6.6543576526321599e+00
23 7.2613514027542010e+00 -8.5850477051845395e+00 5.0245991508809764e+00
31 8.9862694832490959e+00 -4.8524059838438767e+00 1.4671175930287688e+00
3 -9.5436962702495975e-01 3.5730303370702501e+00 -7.0008188002880756e-01
22 8.5433498665890450e+00 5.6105493218414280e+00 -7.5389345975660014e+00
30 1.0721463726559696e+01 -5.0407823405527044e+00 4.4640823827710010e+00
60 -6.8831000475563062e+00 9.8973374391645503e+00 -5.6086362451445808e+00
35 -1.5256310545922169e+00 -1.1044770570611641e+01 -8.8952348161151440e-01
37 -2.4143940427112440e+00 1.5851638195220861e+00 6.1728796068818710e+00
41 1.1768950345823814e-02 2.5323964216807244e+00 9.6796571992980649e+00
45 -8.7965206694647460e+00 4.9371963744980576e+00 -4.3763398056872118e+00
36 -1.1255635250669305e+00 1.2608921137270897e+01 -5.0952035433499887e-01
40 -3.6004231459804474e+00 -3.5970669014992191e+00 -7.2688204837564205e+00
42 8.1132489891103621e+00 -3.9405211294000400e+00 -5.5349366014308288e+00
48 -9.2658082105677320e+00 -8.4309088497502156e+00 4.9980608507763584e+00
53 2.5982753803472263e+00 3.3318724281023088e-01 1.1929343596685065e+01
51 -1.1362718299898933e+01 -7.2181393963698237e-01 -3.9383552153545041e+00
57 -3.6891436796088666e+00 1.1637555558079814e+01 3.0558861431501145e+00
61 -2.2645147642385752e+00 -1.4899895124783386e+01 -6.0034787388956623e-02
52 -9.6802689040459378e-01 1.9659965360569158e+00 1.9055763687258263e+00
56 -3.0695500083263783e-01 3.8628435017019340e+00 4.2302323005805640e+00
58 -1.1453519567233851e+01 -1.2916816897211105e+00 4.1462912559358154e+00
64 5.8092450572613377e+00 6.0819193766747937e+00 -9.3149111631847408e+00
39 6.8819733439425530e+00 -4.4906856150195225e+00 9.6262854218448695e+00
43 -2.2213547279484347e-01 3.1383369543541990e+00 9.3274012550271146e-01
47 -3.9475536976337600e-01 3.9145663528794286e+00 9.1713916446111821e+00
38 -1.8831704877497835e-01 5.5082277160898929e+00 -2.6609061963860778e+00
25 -4.8140844634213886e+00 -2.1012530134593779e+00 -9.2794887758294351e+00
46 -7.5059911494674738e+00 6.6415894286928383e+00 4.2806423802412183e+00
59 5.3658650951247084e+00 7.6532621061599926e+00 -8.4703878219623334e+00
34 -1.0662231298724807e+00 1.9262307028607504e+00 -6.3066032507587702e+00
50 6.3000783383769301e+00 -4.8327156653180161e+00 -2.1880861490079484e+00
55 1.2171102828362111e+01 -6.1393472942948402e-01 -1.6660029288996342e-01
28 -6.8458498037813316e+00 -6.2031109762709660e+00 3.2853792468017167e+00
63 -4.8143228297845866e+00 -4.0270544701096345e+00 -6.1213019115492795e+00
54 2.1706833879608967e+00 3.8604308614060052e+00 -9.5977298515051555e+00
20 4.2075141153830451e+00 -9.7642174596615838e-02 4.5461334652744778e-01
62 2.7519690325090496e+00 -9.9223410854458582e-01 1.1407638591976261e+00
run_vdwl: -193.312864805708
run_coul: 0
run_stress: ! |-
-5.4066946404968030e+02 -5.3539705120734573e+02 -5.4571811632711672e+02 3.9789054403510207e+00 -2.5639055286872550e+00 5.1038719967247225e+01
run_forces: ! |2
2 3.8589634564297346e+00 -1.2182272415511365e+01 1.2200876906255023e+00
5 3.6065089887595296e+00 5.1669430011686659e+00 9.9870487605114597e+00
4 3.7859620745039999e+00 4.7662618068459484e-01 9.6619345448570559e+00
9 -1.2921199082421369e+01 6.9733873984331585e-01 1.0987604447572705e+00
11 4.7437464253584665e+00 6.4387785208763022e+00 8.4065759815660890e+00
13 -1.0854155791565836e+00 -2.4775958244949554e+00 1.1195054660751282e+00
8 -3.8060684015514470e+00 -4.5723044932663481e-01 -6.4461929458864398e-01
27 1.6901849786610461e+00 -7.4878198235782731e+00 -1.1555757174490462e+00
12 6.8036849877976984e+00 -5.1988280044239286e+00 -3.5984551032716823e+00
16 -6.6413875064969945e+00 5.9302349269882635e+00 3.2559703717735746e+00
17 7.7777501510945477e+00 2.7644616910254904e+00 5.6707274818522722e+00
18 -5.4427524537043048e+00 -4.0179426490246151e+00 1.0850216369611116e+00
21 -2.6596070018577223e+00 -9.4619454789250241e+00 1.1729558941784273e+00
19 2.7140607305224616e+00 -1.9413883345089769e+00 -8.9692209726468874e+00
29 5.2836643266529038e-02 7.7586444923075950e+00 2.0821877168214566e+00
24 2.0331437118897773e+00 7.9924622886378982e+00 2.9582471903448839e+00
26 2.5619715103499980e+00 -2.3890336240086594e+00 -7.6784957495940489e+00
1 -8.6277798795624054e+00 -3.6815622035526563e-01 -3.9567082453141946e+00
32 6.9011456891725294e+00 2.0042051227213102e+00 -1.6457810562548612e+00
7 -2.1046785202808467e+00 -4.0938239124149387e+00 -9.1090089768285694e+00
15 -6.8987501158202225e-01 -1.1242442813924427e+00 -1.1686899502323723e+01
33 -7.1279903554204003e+00 -3.5306966309785830e+00 2.6325811823126530e+00
6 4.2244236236724886e+00 -6.1786050351305084e+00 4.4134657034505089e+00
10 -7.2048633787273113e+00 -8.1550180347605306e-01 -1.1253890151943271e+00
14 5.2998514529186513e+00 1.9682617371316087e+00 -6.0760696784610051e+00
44 -3.5292579564572291e-01 1.9997711805972200e+00 1.3016112471305417e+01
49 -3.1045046254934303e+00 6.0501772937557954e+00 -2.9302380344079602e+00
23 8.6236802547201243e+00 -9.1169465049242628e+00 6.3075864900762877e+00
31 7.0560180290044121e+00 -4.7496845240573371e-01 -2.0845959358299986e+00
3 1.3300303630536732e+00 2.3326294241228762e+00 -1.7282095861020628e+00
22 8.6942470489730699e+00 5.8139049031439898e+00 -6.2007015148032405e+00
30 6.8230136508545502e+00 -3.0045595155403859e+00 2.6132954335670604e+00
60 -3.7907604359541596e+00 6.9367356178894246e+00 -2.7380157783755998e+00
35 -3.4146980875472899e+00 -9.7380268825987173e+00 1.1151703291202315e+00
37 -5.8484339564150005e+00 4.5884928602723205e+00 8.9741758855614151e+00
41 -1.8400572364289123e+00 1.4201593566377635e-01 1.1478634359316157e+01
45 -5.5717226200137109e+00 4.6933518996947239e+00 -6.4188879232681586e+00
36 -3.1018390582490536e+00 8.1181667986228199e+00 -3.2099991161225505e+00
40 -4.1115802782835837e+00 -5.1337672078715557e-01 -2.5851323735447522e+00
42 7.8777278483406352e+00 -3.5790973798948587e+00 -3.0407987965288816e+00
48 -6.3517307140140797e+00 -8.9281828600248510e+00 7.6789287567742690e+00
53 3.1268392260466551e+00 -8.0987971044106155e-01 1.0609349758585569e+01
51 -1.1667642034478254e+01 -1.6310692693619107e+00 -2.7745502863523579e+00
57 -1.8152866890052484e+00 1.4359221590238048e+01 1.0017438179016009e+00
61 -4.7142147341717209e+00 -1.3612089754044785e+01 -3.0602646797848516e+00
52 -2.7582215166422523e+00 5.1218857342030311e-01 -2.8687362304964287e-01
56 5.1626356890365477e+00 5.6647250512757319e+00 3.0358278852642586e+00
58 -1.1291990567197121e+01 -1.3980521338702996e+00 4.2848456761750349e+00
64 3.6903701909626299e+00 3.5226180145711403e+00 -6.9391296757848151e+00
39 5.9379708204147610e+00 -4.0464116424892840e+00 9.0922229953492550e+00
43 -3.8534204387524340e-01 2.8930068300635017e+00 1.0510088118927550e+00
47 9.2950788093183445e-01 -2.3284970590293624e-01 8.1211036777812637e+00
38 -1.7135927419887675e-01 6.3554185023487069e+00 -4.5417101109085039e+00
25 -3.3490572228344759e+00 -3.6329693424919318e+00 -8.7373332500681720e+00
46 -7.7777235196332217e+00 6.8515631888706823e+00 4.6134653707329480e+00
59 5.9828280745310183e+00 5.2968296013142702e+00 -6.6890694908714057e+00
34 1.3564237012886158e+00 1.8876264168932266e+00 -1.1505824128346026e+01
50 3.9793021967016564e+00 -4.4234148576269545e+00 -3.3195367986874103e-01
55 1.0845720108316186e+01 9.3370174351410229e-01 -1.3860179756840392e+00
28 -4.2027661354654899e+00 -3.2897798141811139e+00 2.3654811439472589e-01
63 -3.0969273095825809e+00 -2.9625009679729546e+00 -6.6298480344622881e+00
54 2.5854711067077090e+00 3.9471811177139955e+00 -9.9596433268722322e+00
20 4.1131403354946947e+00 -1.4860626613635164e-01 5.1220818201154561e-01
62 2.8612400761146137e+00 -8.2941697712592788e-01 9.1772255106609146e-01
...

155
unittest/force-styles/tests/manybody-pair-gw_zbl.yaml Normal file
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@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:35:40 202
epsilon: 1e-13
prerequisites: ! |
pair gw/zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: gw/zbl
pair_coeff: ! |
* * SiC.gw.zbl Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -175.936174891673
init_coul: 0
init_stress: ! |-
-5.8276406110669188e+02 -5.8346815587322897e+02 -5.9635169680266551e+02 -4.0794077115757972e+00 -2.1745700506730312e+01 6.6659517818741762e+01
init_forces: ! |2
2 4.2357489797936001e+00 -1.0684949293484816e+01 7.8771155431094175e-01
5 5.6356214451863904e+00 5.0000767093728120e+00 7.2555454206833776e+00
4 1.3053822302538920e+00 -1.1939937695990026e+00 1.1402810951434747e+01
9 -1.4781064224087242e+01 3.8439658572514734e-01 1.1989492824719581e+00
11 2.2298907562811197e+00 4.2641995035050559e+00 7.9491920533282991e+00
13 -8.1934793624817925e-01 -2.9671111691663574e+00 7.1910295031570115e-01
8 -3.3071121146731968e+00 -8.5637304444766782e-01 1.7806227255851947e-01
27 1.7416061773529932e+00 -8.0463299769387397e+00 4.5451929890917103e-01
12 8.5883609985008960e+00 -8.0924314033392619e+00 -5.8623431981081087e+00
16 -7.0067303872674671e+00 6.2830931395859464e+00 3.7585650048554897e+00
17 9.0905632153192073e+00 3.4397609762973742e+00 6.2865815606860842e+00
18 -3.7214378890457338e+00 -3.6025127172345730e+00 1.8833605752765705e+00
21 -2.7802765750527731e+00 -1.0907997594933978e+01 1.2455837015673081e+00
19 4.2329443390880966e-01 -3.9381783576826557e+00 -8.3399584727058276e+00
29 4.3809969319065409e+00 8.7006019656322824e+00 -2.5085306443295812e+00
24 4.8832112667925909e+00 7.1126956268714512e+00 1.8948777536757939e+00
26 6.4193587910480687e-02 2.7384662890772821e-01 -7.1402609484479136e+00
1 -8.7926660598178792e+00 -1.7562686180970930e+00 -4.5861870003049399e-01
32 8.0683733234008272e+00 4.8645106397442461e+00 -4.2398100044384845e+00
7 -3.4705780124976742e+00 -6.8307539747824206e+00 -6.9347124729220919e+00
15 5.3932014455223776e-02 -9.2247474642408456e-01 -9.3587584470880891e+00
33 -9.4005183437854463e+00 -6.1931478897018337e+00 4.8929172880421508e+00
6 7.0002233903025504e+00 -4.8444741654334997e+00 3.8855869055363259e+00
10 -6.7082057390897276e+00 2.6859539408136976e+00 -3.3137144777261378e+00
14 6.5884818021472720e+00 3.0287845420331796e+00 -7.3778438679833869e+00
44 1.4577094769004286e+00 4.3313476308247516e+00 1.2961205445775557e+01
49 -6.3914540404204665e+00 8.9625129826476826e+00 -6.6543647233861174e+00
23 7.2613526421959058e+00 -8.5850464402279272e+00 5.0246008537543823e+00
31 8.9862692303232681e+00 -4.8524057537797720e+00 1.4671173077939734e+00
3 -9.5436958384798043e-01 3.5730300484411224e+00 -7.0008170086067811e-01
22 8.5433263136142550e+00 5.6105720379732187e+00 -7.5389630920524953e+00
30 1.0721463556913690e+01 -5.0407821175220899e+00 4.4640821970924556e+00
60 -6.8831090229238052e+00 9.8973271589186158e+00 -5.6086464375279732e+00
35 -1.5256302919370812e+00 -1.1044771485452394e+01 -8.8952214909950755e-01
37 -2.4143950969904182e+00 1.5851650331053520e+00 6.1728785077450841e+00
41 1.1768951909320591e-02 2.5323964191781356e+00 9.6796571792105173e+00
45 -8.7965227067037262e+00 4.9371988800880064e+00 -4.3763428705092133e+00
36 -1.1255634634703997e+00 1.2608920501893842e+01 -5.0952031869237302e-01
40 -3.6004183026699987e+00 -3.5970716907067155e+00 -7.2688242281797963e+00
42 8.1132469734215746e+00 -3.9405230164154808e+00 -5.5349383551149103e+00
48 -9.2658081740909424e+00 -8.4309087673858496e+00 4.9980608996189879e+00
53 2.5982811647111972e+00 3.3319375526506134e-01 1.1929350533720726e+01
51 -1.1362722801691911e+01 -7.2180886429661473e-01 -3.9383510175555387e+00
57 -3.6891437061724219e+00 1.1637555466101791e+01 3.0558861508682633e+00
61 -2.2645148763331222e+00 -1.4899894908197304e+01 -6.0034928076230065e-02
52 -9.6800337765832911e-01 1.9659737905263535e+00 1.9056049681733944e+00
56 -3.0695538731062699e-01 3.8628437619184970e+00 4.2302313685378188e+00
58 -1.1453518994353894e+01 -1.2916823301031848e+00 4.1462917952767553e+00
64 5.8092540975566473e+00 6.0819293431378529e+00 -9.3149006808172707e+00
39 6.8819757521907814e+00 -4.4906885268535710e+00 9.6262824038598342e+00
43 -2.2213483522000627e-01 3.1383328029904827e+00 9.3274120257882054e-01
47 -3.9475361019691924e-01 3.9145677050276362e+00 9.1713933629663877e+00
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run_vdwl: -193.312853528059
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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62 2.8612390947195339e+00 -8.2941404606465108e-01 9.1772014051982698e-01
...

155
unittest/force-styles/tests/manybody-pair-lcbop.yaml Normal file
View File

@ -0,0 +1,155 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:37:35 202
epsilon: 1e-13
prerequisites: ! |
pair lcbop
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: lcbop
pair_coeff: ! |
* * C.lcbop C C C C C C C C
extract: ! ""
natoms: 64
init_vdwl: 8.17964021758716
init_coul: 0
init_stress: ! |-
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init_forces: ! |2
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run_vdwl: -13.4267481536937
run_coul: 0
run_stress: ! |-
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run_forces: ! |2
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...

156
unittest/force-styles/tests/manybody-pair-nb3b_harmonic.yaml Normal file
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@ -0,0 +1,156 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 06:42:57 202
epsilon: 1e-13
prerequisites: ! |
pair nb3b/harmonic
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! |
change_box all x final 0 4.2 y final 0 4.2 z final 0 4.2
input_file: in.manybody
pair_style: nb3b/harmonic
pair_coeff: ! |
* * MOH.nb3b.harmonic M M O O H H H H
extract: ! ""
natoms: 64
init_vdwl: 2654.82155652424
init_coul: 0
init_stress: ! |-
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run_coul: 0
run_stress: ! |-
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...