add tests for MLIAP (same data as SNAP)

This commit is contained in:
Axel Kohlmeyer
2020-06-23 09:35:00 -04:00
parent fefdd3dd9a
commit b8866c9acc
2 changed files with 318 additions and 0 deletions

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@ -0,0 +1,157 @@
---
lammps_version: 15 Jun 2020
date_generated: Tue Jun 23 06:48:10 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.8 mliap model linear Ta06A.mliap.model descriptor sna Ta06A.mliap.descriptor
pair_coeff: ! |
1*8 1*8 zbl 73 73
* * mliap Ta Ta Ta Ta Ta Ta Ta Ta
extract: ! ""
natoms: 64
init_vdwl: -473.569864629026
init_coul: 0
init_stress: ! |2-
3.9989504688551557e+02 4.0778136516737010e+02 4.3596322435184823e+02 -2.5242497284339528e+01 1.2811620806363672e+02 2.8644673361821371e+00
init_forces: ! |2
2 -7.6696525239232614e+00 -3.7674335682223381e-01 -5.7958054718422796e+00
4 -4.7103509354198474e+00 9.2783458784125976e+00 4.3108702582741394e+00
5 -2.0331946400488965e+00 -2.9593716047756224e+00 -1.6136351145373165e+00
9 5.2043326273130175e-01 -2.9340446386400014e+00 -7.6461969078455798e+00
10 -6.2786875145099574e-01 5.6606570005199780e-02 -5.3746300485699585e+00
13 -3.2260600618006539e+00 1.3854745225224621e+01 -1.8038061855949397e+00
11 8.1946917251451801e+00 -6.7267140406524657e+00 2.5930013855034550e+00
12 -1.4328402235895096e+01 -8.0774309292156143e+00 -7.6980199570965535e+00
19 -2.9132243097469304e+00 -1.1018213008189472e+00 -2.8349170179881722e+00
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8 2.7148403621334438e-01 1.3063473238306025e+00 -1.1268098385676197e+00
29 -6.6151960592236190e+00 1.6410275382967952e+00 -1.0570398181017480e+00
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17 5.0755393464331515e+00 6.1278868384113512e+00 -1.0750955741273687e+01
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24 3.1860163425620680e+00 4.7170150104555351e+00 6.3461114127051061e+00
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1 -3.7538180163781281e+00 8.8612947043788459e+00 6.7712977816731925e+00
32 -7.8831496558114598e+00 4.7917666582558249e-01 8.5821461480120664e-01
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15 -8.6349846297037978e+00 9.1996942753987128e+00 -9.5905201240122828e+00
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44 8.0196107396135172e+00 -8.1793730426384510e+00 3.5131695854462555e+00
6 1.8086748683348595e+00 4.6479727629048604e+00 3.0425695895914578e-01
49 -2.3978299788759889e+00 -1.2283692236805230e+01 -8.3755937565454222e+00
53 5.8389424736085607e+00 7.5295796786576119e+00 5.5403096028203374e+00
14 -2.9498732270039882e+00 8.5589611530655603e+00 2.0530716609447491e-01
23 2.8936071278420714e+00 5.3816164530412882e+00 7.4597216732837177e+00
40 9.5193696695210672e+00 -7.0213638399035494e+00 -1.5692669012530698e+00
57 2.1375440189893022e+00 -1.3001299791681298e+00 -8.9740026386466110e-01
61 9.6892046530363873e-01 3.6493959386458283e+00 -8.3809793809505218e-01
31 -3.1645464836586603e+00 3.4678442856970015e-01 -3.0903933004747017e+00
48 2.1755560727357048e+00 2.9996491762493229e+00 -9.9575511910098058e-01
22 -1.5634125465245702e+01 8.9090677007239911e+00 -1.2750204519006152e+01
52 1.2943573147098915e+01 -1.1745909799528659e+01 1.6522312348562515e+01
30 -3.6949627314218136e+00 2.0505225752289307e+00 -1.5676706969561185e+00
56 -3.5699586538972254e-02 1.5545384984529775e+00 -5.2139902048630420e+00
60 -5.1586404521695721e+00 -1.5178664164309573e+01 -9.8559725391425026e+00
64 7.5837965251215627e+00 7.5954689486766194e+00 1.6804021764142050e+01
35 2.5212001799950725e+00 -2.2938190564661243e+00 5.7029334689778004e+00
39 4.1718406489245954e+00 -6.3270387696640595e+00 -1.1208012916569130e+01
42 -9.4741999244791391e+00 -6.3134658287662759e+00 -3.6928028439517928e+00
34 -1.3523086688998043e+00 -1.1117518205645371e-01 1.6057041203339621e+00
43 2.7218639962411589e-01 -1.3813634477251094e+01 5.5147832931992469e-01
47 5.1131478665605368e+00 2.3800985688973464e+00 5.1348001359881970e+00
38 1.4632813171776620e+00 -3.3182377007830421e-01 -8.4412322782159954e-01
51 -3.0166275666360338e+00 1.1037977712957444e+01 8.8691052932904118e+00
25 8.8078411119651601e-01 -1.4554648001614772e+00 1.6812657581308250e+00
46 -3.5282857552811713e+00 -5.1713579630178099e+00 1.2477491203990516e+01
55 4.9846400582125172e+00 -8.4400769236810991e+00 -6.5776931744173242e+00
59 9.0343971306644413e+00 4.2302611807585278e+00 -1.8088550980511922e+00
63 5.8570431431678962e+00 -6.2896068000076291e+00 -3.8788666930728652e+00
20 -1.6464048708371493e+01 2.4791517492525514e+00 3.4072780064525776e-01
50 3.6161933080447870e+00 5.6291551969069200e+00 -6.9709721613230791e-01
54 4.6678942858445627e+00 -5.7948610984029827e+00 -4.7138910958393687e+00
58 5.2652486142639470e+00 -2.5529130533710904e+00 2.0016357749194574e-01
62 -6.2693637951458747e+00 5.5593866650560697e+00 -4.0417158962655790e+00
28 -7.0542478046176460e-01 1.0981989037209763e+00 1.3116499712117605e+01
run_vdwl: -489.468066110652
run_coul: 0
run_stress: ! |2-
3.7167872895847830e+02 3.7917710068041873e+02 4.0385320198584725e+02 -1.3691599706785620e+01 9.5517308985478394e+01 9.7589276560909521e+00
run_forces: ! |2
2 -6.0189354199893019e+00 -5.0918745113944830e-01 -5.3313245647285648e+00
4 -3.0213465402043487e+00 6.9725231357285153e+00 2.1167504663792407e+00
5 -1.7586848423194326e+00 -3.2933741468811117e+00 -9.3080751290254016e-01
9 8.0189242689618823e-01 -3.0847017825088363e+00 -6.9542340364711066e+00
10 -8.9128976791778891e-01 -6.7393019870597731e-02 -3.2723844475537320e+00
13 -4.8758021083011011e-01 1.0840591566757565e+01 1.4417301279067557e-01
11 4.5456393443054974e+00 -4.5148464719144279e+00 2.1620709337140723e-01
12 -1.0605260639103403e+01 -3.7437284480399842e+00 -4.2782571870680659e+00
19 -2.7367744247531327e+00 -8.2975485638465007e-01 -2.0790334392182368e+00
21 3.4454631697777542e+00 -7.8278081568080538e-01 -9.0435968147049799e+00
8 -5.4873779786283237e-02 1.5854566692139447e+00 -1.0066392618014397e+00
29 -6.1417582599413354e+00 3.9164321009856218e-01 9.7685688363946144e-02
16 2.6358192742443785e+00 1.7064832375902417e-01 1.0429654093017437e+01
17 2.6492424666949455e+00 4.1865915382220500e+00 -9.0595086171557959e+00
27 3.2706304707445777e+00 -1.9852603643313336e+00 4.2180376607986387e+00
3 -8.3868957617451234e-01 -8.8585183150041003e-01 2.9968107645220114e+00
18 1.1206473927094001e+00 2.2123081794070760e+00 5.8589201221087279e+00
24 2.9885018662472969e+00 2.9838762041792903e+00 4.3228545839763228e+00
26 -1.8763705008872573e+00 -1.2599849620161119e-01 6.2992383249895434e-01
1 -2.6200062192163260e+00 6.5895070779555445e+00 5.6608861291961485e+00
32 -6.1422237837124252e+00 -5.1210288634459333e-01 5.4514825686867274e-01
36 1.2821238454090340e+00 -3.9489216486981480e+00 -8.6269270447000523e-01
37 -2.7537235028447959e+00 4.6513692386669554e+00 -5.6290489372162806e+00
7 -2.0012695381122851e+00 -2.5159443018298582e+00 6.2116996571725824e-01
41 1.0342805569135010e+00 1.6523945993277342e+00 -1.5772104911433944e+00
45 3.0267523524516227e-01 2.2378774625062987e+00 -4.7768000279857130e+00
15 -5.6397727632249390e+00 5.8479631324846224e+00 -5.1195271857482370e+00
33 7.4141036509796736e+00 -2.7884535553661554e+00 6.2033448623898471e+00
44 6.9463399563146995e+00 -6.4872117822671029e+00 1.0874644094280221e+00
6 2.2991165379551060e+00 3.3795036971656316e+00 2.2660197467513185e-01
49 -1.1421201760383086e+00 -1.0752096896646723e+01 -6.5722133309475623e+00
53 3.4161226658911676e+00 5.7780690168335100e+00 4.1927204150859296e+00
14 -2.8043941505268619e+00 6.4438899074281046e+00 1.6101766369425701e+00
23 2.3598327627157203e+00 4.6653030563297317e+00 6.1390590162436585e+00
40 7.4374269075019397e+00 -4.3433135301581913e+00 -4.0455383168565001e-01
57 2.1690816717712806e+00 -1.3704555520632966e+00 -6.0759785348038831e-01
61 1.1003078657122041e+00 3.5366731859023495e+00 -1.4254057900337927e-01
31 -2.6098520190441916e+00 2.2795861569826048e-01 -2.7458401111959478e+00
48 2.2413400699812356e+00 3.3580569902180799e+00 -1.2661375290157366e+00
22 -9.9116182027989090e+00 3.7537117149502670e+00 -6.2041013601324995e+00
52 8.0098592133005599e+00 -5.9122394581044402e+00 1.0101406704527053e+01
30 -3.1388355174211191e+00 1.6122297260129153e+00 -1.1081505352088727e+00
56 5.1189498205615092e-01 1.1342419773973298e+00 -4.2814131693242929e+00
60 -2.3372986868253895e+00 -1.1397492261021370e+01 -7.3457073057764726e+00
64 4.3353125159604211e+00 4.7586391643778230e+00 1.2965475525931369e+01
35 1.5632007556515235e+00 -9.5418452153129252e-01 4.1257737822747229e+00
39 2.1765892902345456e+00 -3.8586421759387384e+00 -9.0645286263473448e+00
42 -8.1195815614370250e+00 -5.8763972130775572e+00 -3.1222551004416705e+00
34 -1.4244505798620775e+00 -3.3429770690754701e-02 1.9184700282588940e+00
43 -2.7912198462705029e-01 -1.1167330547751900e+01 -6.3698536543291662e-02
47 4.2785305080294629e+00 1.5325832230443761e+00 3.3589203411901534e+00
38 1.9992052623036145e+00 -4.2983333004702029e-01 -1.0733048030047021e+00
51 -1.7223504936880034e+00 9.2697024243389841e+00 7.0442106476591402e+00
25 6.1001404235466761e-01 -1.1881822928224532e+00 1.5040997261686671e+00
46 -2.2570016757486253e+00 -4.0040746828789366e+00 9.8689525243895222e+00
55 2.5539298626493867e+00 -5.6377686174334265e+00 -3.5151115361687300e+00
59 6.7962624211316438e+00 2.0240756728927010e+00 -8.0188277109815520e-01
63 4.4200660412946480e+00 -4.6975137723775253e+00 -2.5446183902678623e+00
20 -1.2201950287425831e+01 8.9293356122794254e-01 -6.4486216284158071e-01
50 3.4180454936299873e+00 5.0411589857253878e+00 -5.8332155561549115e-01
54 2.4972457061023641e+00 -3.7172022065563843e+00 -2.6131222195234560e+00
58 4.3539661764216335e+00 -1.4572581960607045e+00 -9.9173296914446007e-01
62 -5.1368600009373031e+00 3.5663926174152052e+00 -2.2708852648200208e+00
28 -3.1071530373299716e-01 1.5750530088540271e+00 9.6837465049814764e+00
...

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@ -0,0 +1,161 @@
---
lammps_version: 15 Jun 2020
date_generated: Tue Jun 23 06:28:49 202
epsilon: 5e-13
prerequisites: ! |
pair mliap
pair zbl
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
variable zblz1 index 49
variable zblz2 index 15
post_commands: ! ""
input_file: in.manybody
pair_style: hybrid/overlay zbl 4.0 4.2 mliap model linear InP_JCPA2020.mliap.model descriptor sna InP_JCPA2020.mliap.descriptor
pair_coeff: ! |
1*4 1*4 zbl ${zblz1} ${zblz1}
1*4 5*8 zbl ${zblz1} ${zblz2}
5*8 5*8 zbl ${zblz2} ${zblz2}
* * mliap In In In In P P P P
extract: ! ""
natoms: 64
init_vdwl: -185.3871232982
init_coul: 0
init_stress: ! |2-
2.1627572764873958e+02 2.1843973818802479e+02 2.2323704161405172e+02 -5.3476822166124478e+00 2.9965125280145408e+01 1.1801773510997722e+00
init_forces: ! |2
2 -2.3497957616596601e+00 -7.0361817598817122e-01 -1.5634923191374748e+00
4 -2.0337936615474375e+00 2.9491894607511475e+00 9.8066478014365421e-01
5 -1.9807302026626257e+00 -4.1921845197040186e-01 -3.9514999290883601e-01
6 -1.0256636650331943e-01 2.3662295416638237e+00 9.0816298775387250e-01
7 -6.0657120592984948e-01 -8.0634286798072208e-01 2.1759740426498699e+00
8 6.0627276316788437e-01 1.0677577347039469e+00 -1.2887262448970853e+00
9 -3.0674852805674085e-01 -2.0605633540913710e+00 -2.5500662803249257e+00
10 -1.9428976574806139e-01 -1.4648835736857648e+00 -2.8490531930038245e+00
11 3.1532548864214434e+00 -2.9033258960601409e+00 2.2619034310429735e+00
12 -5.4038968585110823e+00 -3.2935652899479924e+00 -2.5707355493491781e+00
13 -6.1736753137043776e-01 5.1000477579656494e+00 -1.3304391624961633e+00
14 -1.4190543180546618e+00 3.3413841917147384e+00 4.6351390250498770e-01
15 -3.1131424694968604e+00 4.4700267996081555e+00 -3.2364337367424172e+00
16 1.7079914236492750e+00 -1.9995742761541913e-01 5.0185841295230240e+00
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30 -1.8694503114341436e+00 7.0812686858708307e-01 -9.1751940639239338e-01
31 -7.0985766256762384e-01 8.6963471463259445e-01 -7.5188557225015273e-01
32 -2.4089849337056681e+00 4.0992982351371432e-01 -1.1381600041412421e-01
60 -2.2387715060954041e+00 -5.2442113310349816e+00 -2.6985516164859176e+00
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36 -1.1152887975138681e-01 -2.3088354090108663e+00 -2.3687452176819115e-01
37 -2.1752322691080077e+00 1.9377327531750539e+00 -2.2419453197067281e+00
38 -9.9594979744324563e-01 -1.8147173502133507e-01 6.8832530755714350e-01
39 2.8779281856552128e+00 -1.7332955648283563e+00 -3.4260103364251724e+00
40 4.3351429466694649e+00 -2.2624572291840521e+00 -1.7065975882223487e+00
34 5.1607419486495609e-01 1.3141798772668922e-01 8.7023229642903210e-02
41 2.5124166305689100e-01 -4.2179260496370724e-01 -1.2503380336802215e+00
42 -3.5352439688397150e+00 -1.6053715846066683e+00 -6.7917775288119064e-01
43 8.4817996010401164e-01 -4.8899181684596407e+00 1.7369510897908452e-01
45 -1.8374092699066706e+00 1.5294723708757618e+00 -2.7502022232711760e+00
46 -9.1023563070749047e-01 -1.7778137773508695e+00 4.9843270240840001e+00
47 2.6124800260927614e+00 1.6175231582888077e+00 1.5805303054926736e+00
48 1.4743780750991404e+00 3.6707315780788008e-02 -2.9750115931287535e-01
59 2.9909449561888724e+00 2.1621928717215835e+00 -2.3820831167094303e+00
20 -5.9491949074906936e+00 3.2510448152978871e-01 6.8450449383664713e-01
50 2.4067134019907233e-01 2.8105796871762414e+00 -1.0687621004291805e+00
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