tweak pair style bop unit tests to increase code coverage

This commit is contained in:
Axel Kohlmeyer 2020-05-27 23:13:04 -04:00
parent 315463e65f
commit e0ee0986fd
No known key found for this signature in database
GPG Key ID: D9B44E93BF0C375A
2 changed files with 294 additions and 137 deletions

View File

@ -1,7 +1,7 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 08:47:16 202
epsilon: 1.0e-12
date_generated: Wed May 27 20:55:13 202
epsilon: 1e-12
prerequisites: ! |
pair bop
pre_commands: ! |
@ -13,145 +13,145 @@ post_commands: ! |
input_file: in.manybody
pair_style: bop
pair_coeff: ! |
* * CdTeSe.bop.table Cd Cd Cd Cd Te Te Te Te
* * CdTeSe.bop.table Cd Cd Cd Cd Te Se Te Se
extract: ! ""
natoms: 64
init_vdwl: 364.079153050312
init_coul: -362.149690315186
init_vdwl: 339.733829635833
init_coul: -368.231322836704
init_stress: ! |2-
3.3966990987465391e+02 3.4618689287108629e+02 3.5156848915263754e+02 -1.3102148647712403e+01 7.4326391569063162e+01 7.7877176766647125e+00
2.9664812306213270e+02 3.0033452819550314e+02 3.0554910490323380e+02 -1.4022398127673540e+01 6.2687826572337514e+01 7.2310160412711042e+00
init_forces: ! |2
2 -6.7657618631759320e+00 -1.9714098031450331e+00 -1.9574584176744636e+00
4 1.0073795610759633e+00 7.5990103200194462e-02 -5.8614142738747335e+00
5 -9.6916612925424761e-01 -5.7449962139494515e+00 6.5347260611804403e-01
9 -4.7372121746239149e+00 -3.6913333483613084e+00 -4.6722330861953925e+00
10 6.5517587473301320e-01 -1.7923448826721364e+00 -3.3434598459917941e+00
13 -2.7112085630579242e-03 6.8277139871033308e+00 -2.2967681340898873e+00
11 3.8967108732919096e+00 -7.4863880154293847e+00 2.7429474841013213e+00
12 -6.0786679901186860e+00 -6.5606904870075722e+00 -7.0097334945819778e+00
19 -1.7051822875205003e+00 -2.4963962264706905e+00 -1.0171419383091147e+00
21 5.2535601695601941e-01 -1.1442379692370610e+00 -7.5688704498758330e+00
8 2.2991025920759403e+00 3.2348220076122085e+00 -4.2554181134301299e+00
29 -2.9515619067627727e+00 3.6964468816763860e+00 -6.1091411229897217e+00
16 3.4260526614622595e+00 -1.3582336844726486e+00 8.0004094028242871e+00
27 2.9076777081348526e+00 -7.2234664630934009e-01 2.5896765519829730e+00
17 6.3109121239111241e+00 5.4271391393203663e+00 -5.0896847619900853e+00
18 -5.6029679425178438e+00 3.2287653035761439e+00 2.4808240180642303e+00
24 5.4793943041977211e-02 -5.3091883236113424e-01 -3.9702491353797651e+00
26 -7.6538149065316063e-01 -8.0209393058521639e-01 1.5253821301928547e+00
32 -3.1641759637807927e+00 -3.8887179334672979e+00 3.6371024153362974e+00
3 7.2828945770122666e-01 5.0746746934603495e+00 -5.2357860370670162e-01
1 2.9878128835774347e+00 3.6232079193306399e+00 -3.4190494158568923e+00
36 9.4554100886202516e-02 -4.0632108448704152e+00 7.5162502634858575e-02
37 -5.4896426605849733e+00 3.3497073647069810e+00 -2.4858333711053930e+00
7 -4.5026815551032362e+00 -4.9146963782824402e+00 1.4532565381955123e+00
41 -7.9419395483959665e-01 -3.7177238164899422e+00 -4.1004039149083282e-01
45 -1.8023567510083716e+00 1.0484554921422611e+00 -4.5031991967635960e+00
15 -2.6550018749979118e+00 7.4116035524664472e+00 -4.8785640639793701e+00
44 5.0745595651603175e+00 -5.3222158275140954e+00 1.1433849398407878e+00
33 5.2740664364980301e+00 -5.9924587745178206e+00 6.9488645221507763e+00
6 -9.6846313530244921e-01 4.7063849616364610e+00 1.7080520383161544e+00
49 -6.4790387967623753e+00 -5.1067927650861664e+00 -5.8398039126287351e+00
53 3.0358696560082143e+00 4.1465981272189882e+00 2.4970205255104476e+00
14 -2.2007084555052439e+00 5.5889331094398349e+00 1.1645038686485254e+00
23 3.3428784301885011e+00 5.6055975388833144e+00 1.8288572266250294e+00
40 6.1487390491364913e+00 -3.1471194692615514e+00 -2.0061243219260261e+00
57 6.6864389377393674e-01 -1.4293143155631594e+00 -6.5820341835587970e-01
61 -1.4122995154977305e+00 3.3786882898898583e+00 -2.0026259570256739e+00
31 2.8235069055251558e+00 1.0029513917910076e+00 8.9676078912529833e-01
48 4.1918055806946262e+00 2.0896352886038452e+00 -1.8960857449914978e+00
22 -8.8688410254286989e+00 5.9931333032237175e+00 -4.5163300472689407e+00
52 5.8245504749275669e+00 -5.6694210051322145e+00 6.3767288732700305e+00
30 -2.1733428452088170e+00 4.4305531038524091e+00 -1.6142368233992368e+00
56 -1.6711637522303655e+00 5.6437624670000481e+00 -1.7966404860118679e+00
60 -2.5613653424537404e+00 -7.4496034384791576e+00 -3.6119241718702568e+00
64 6.1865871833238231e+00 6.6770194193023533e+00 7.0072357693189105e+00
35 2.7108219798661657e+00 -5.7229975437790408e+00 2.7804868821946576e+00
39 4.9976230161028468e-01 1.4057044143573156e+00 1.7075684778185964e+00
42 -5.9251395098072077e+00 -3.0589360944757233e+00 -2.1037057648428517e-01
43 -3.1937882823257886e-02 -9.3088887425344939e+00 5.5939077706891682e-01
47 3.3571615219749580e+00 2.5333754416591745e+00 6.4749224854034670e+00
34 3.6319983575980341e+00 -4.9364126234068900e-01 4.2847049717273394e-01
38 -1.8402541213279926e+00 -3.3470208661635530e+00 2.3306996537380402e+00
51 -1.5659016606221563e+00 4.5292625031636931e+00 5.3067910507389762e+00
46 3.1668195336170962e-01 -3.3508790518989966e+00 8.4153924926837913e+00
55 7.2404286363884063e-01 -4.3826049365009201e+00 -4.3537813417676006e+00
59 4.3560941143105127e+00 1.9447058398794210e+00 -2.1942060052546348e+00
63 9.2037343963997085e+00 -1.4101187164290188e+00 -3.3925625337270975e+00
50 -4.7408183311934264e+00 9.3062023815190320e-01 1.8211432908588741e+00
54 6.6722010590671610e-01 3.0099048585519621e+00 1.7908413874842583e-01
58 3.8330262244172193e+00 -9.6204119537453447e-01 1.2981402971696039e+00
62 -3.5157184765854192e+00 6.7575744298784954e+00 -3.4529555923914099e+00
25 5.3681423297453723e-01 -1.0510350898224763e+00 5.4477656032387234e+00
20 -4.2428272235584821e+00 5.0649397606199544e+00 6.7132393552842489e+00
28 -1.1178971963308753e+00 -3.4704282371437234e-01 1.0724951546013367e+01
run_vdwl: 351.785836133929
run_coul: -357.532014697746
2 -5.8267302347683101e+00 -1.0985738664512801e+00 -1.1207325480685282e+00
4 1.6389231939707416e+00 1.3039054265757934e+00 -4.9484541697996569e+00
5 -9.2839172578555040e-01 -5.8117814364858527e+00 6.1937509525762235e-01
9 -4.5762270446238613e+00 -3.9204995645732330e+00 -4.6408361207050985e+00
10 3.8618996343997142e-01 -4.8246711362228695e-01 -3.7526005081196723e+00
13 -4.3804509161657346e-02 7.0660812021913753e+00 -2.1254459135586732e+00
11 3.8886725671841260e+00 -7.4853011189508871e+00 2.7200784131222786e+00
12 -5.6266554608940966e+00 -6.2227575850462040e+00 -6.7641807522819004e+00
19 -1.5797692251244013e+00 -4.2188505139224297e+00 -9.4790097400171314e-01
21 3.8592661596890726e-01 -1.4883663814395640e+00 -7.4891167147829378e+00
8 1.5621349267812392e+00 2.4576975160454420e+00 -3.1358448152260672e+00
29 -3.0255832723134746e+00 3.3927756633754584e+00 -6.0557583963081578e+00
16 2.6737613591719089e+00 -5.0915540944779225e-01 7.8962024622872171e+00
27 2.9079657925408924e+00 -1.9990089259048922e+00 2.7522842124838891e+00
17 5.7262605488897504e+00 4.7425068157791719e+00 -4.5038058973398165e+00
18 -4.9473883073572056e+00 4.0798454854730934e+00 3.1816208338734104e+00
24 1.4757687162926025e-01 -4.4440023665013301e-01 -1.9985463666180416e+00
26 -7.9632329659887191e-01 9.2714287042141752e-01 1.5745552832318039e+00
32 -1.2694222887563127e+00 -1.6824841867717204e+00 1.4704352584404901e+00
3 9.1289719044486706e-01 3.3335157010128356e+00 -8.5963837679782584e-01
1 1.4195759595451263e+00 1.7481274335943620e+00 -1.6315447028005174e+00
36 -1.4664876494816967e-01 -2.6215215046323128e+00 -1.0023899035559496e-01
37 -5.4264855248617803e+00 3.1861274438294198e+00 -2.4621905013504666e+00
7 -4.3255606592069187e+00 -4.6111368458594564e+00 1.6128097211296950e+00
41 -7.8678341332792789e-01 -3.7942894328039767e+00 -4.0798905604583535e-01
45 -1.9502924097548135e+00 1.4087782428004525e+00 -4.6291163060161038e+00
15 -2.6643905088894462e+00 7.5649247873111243e+00 -4.9108669990802944e+00
44 5.4794791334143422e+00 -3.9823134823509605e+00 1.7520385731242125e+00
33 5.2674360316474216e+00 -6.0617684774014382e+00 6.8823394510972093e+00
6 -5.3225918200326572e-01 4.9386042922997362e+00 1.9118378310624808e+00
49 -6.0184343889129206e+00 -5.8995776774325650e+00 -6.5046996708641398e+00
53 3.4205242091354151e+00 4.0891111321222473e+00 2.4058297207651580e+00
14 -2.3264779482243632e+00 5.8149129961896771e+00 9.5014458735634721e-01
23 3.4703238757116277e+00 5.3672082723011698e+00 1.6425403994309145e+00
40 6.5130875840840048e+00 -3.2723799054436933e+00 -2.4706268430282115e+00
57 4.4760818926750356e-01 -2.8488413602069711e+00 -5.6555890710257728e-01
61 -1.5120822865104833e+00 3.0576754346807191e+00 -1.9337375919944377e+00
31 2.8516292766400619e+00 6.5863160391523878e-01 9.9682202079080040e-01
48 2.9926209643952428e+00 1.1227614175601421e+00 -1.1715531045366330e+00
22 -8.4711410302594228e+00 5.8304011037945616e+00 -5.7015594000095282e+00
52 6.5879215791932753e+00 -4.7407764014303870e+00 7.0014238546920788e+00
30 -1.9777414910942188e+00 2.7173694651266573e+00 -1.5121154607863037e+00
56 -1.6887663553216334e+00 3.5691582670953483e+00 -1.8056264248838270e+00
60 -2.9651232553515801e+00 -5.5291477203574848e+00 -3.9147366021943402e+00
64 5.7753579488954081e+00 5.6893699286631358e+00 6.1188593857076974e+00
35 2.7491420931207142e+00 -5.8950425368461667e+00 2.6664136974805470e+00
39 3.1214774344817403e-01 1.3259890606544225e+00 1.7918011273453589e+00
42 -6.1298505645080388e+00 -1.5622737212548481e+00 -8.2710324136479288e-02
43 -5.2881711241098063e-02 -9.3044002747173309e+00 5.3902960319543580e-01
47 3.2984509939278075e+00 2.5465467247381470e+00 6.4412563543168480e+00
34 2.8255868816948211e+00 5.6904869676083880e-01 -4.1019702894249982e-01
38 -4.9223809099622962e-01 -2.0994167335759810e+00 1.0341827178200973e+00
51 -2.2706292600043141e+00 3.1887251962324710e+00 6.0722304901594635e+00
46 -6.7619318999617894e-01 -2.7385245483999534e+00 7.9011510613417961e+00
55 7.1872792391677520e-01 -4.3800511897017582e+00 -4.7368265069805311e+00
59 4.7992102161580945e+00 8.3852777377055798e-01 -2.9586297155134558e+00
63 9.0442902049721958e+00 -1.4095410747099721e+00 -3.3538816791526131e+00
50 -4.0447784759406700e+00 2.1475720348760432e+00 2.7880727533516918e+00
54 4.2285251590640366e-01 9.2479703347555364e-01 2.5886939236416312e-01
58 3.7503965772039942e+00 5.2062902627700891e-01 1.1329590126248945e+00
62 -3.4726169504324123e+00 5.2740847068077086e+00 -2.8158025997879781e+00
25 1.2768186113963365e+00 -1.9626922200900589e+00 4.6100355763822085e+00
20 -5.1944276144712305e+00 5.9225406589647793e+00 6.0059985600064563e+00
28 -1.9073991020555257e+00 7.5224803176560950e-01 9.6918725189281645e+00
run_vdwl: 328.12039190566
run_coul: -363.312225096902
run_stress: ! |2-
3.2502861569484554e+02 3.3248530108814219e+02 3.3780581632472934e+02 -1.1265394480964254e+01 6.5895104375977297e+01 1.1568837976308686e+01
2.8230013128814915e+02 2.8656131447460984e+02 2.9181631824346204e+02 -1.1936544781278243e+01 5.4258103085030932e+01 1.0743049228637322e+01
run_forces: ! |2
2 -6.4284410820684617e+00 -1.9894118842410569e+00 -2.0119074272464359e+00
4 1.0761378638596346e+00 1.3506540014811311e-01 -5.6559613986341910e+00
5 -1.0226964787807371e+00 -5.5034334318031704e+00 8.4968495316868742e-01
9 -4.6615484411764250e+00 -3.6245143840616842e+00 -4.5525928443167443e+00
10 2.6228771258712075e-01 -1.7695774689630435e+00 -2.4036217812779577e+00
13 9.4764664531173948e-01 5.7568072616007226e+00 -1.9566737186565777e+00
11 3.0821937526256549e+00 -6.7525343415425434e+00 2.0595210149575669e+00
12 -5.1947587608873889e+00 -5.5111239452835257e+00 -6.2370307870091555e+00
19 -1.8889969861524638e+00 -2.5775217471297580e+00 -9.5846490135697759e-01
21 6.9109055234252625e-01 -9.0637034046382270e-01 -7.3200875061337882e+00
8 2.0855691509530678e+00 3.1234762747355762e+00 -4.2380649857891548e+00
29 -2.5645133031881087e+00 3.2707414621059763e+00 -5.9760659563228975e+00
16 3.3561615871740091e+00 -1.7235512311356596e+00 6.8546620719382361e+00
27 2.6626074109614257e+00 -4.8824487035100628e-01 2.2463215939167060e+00
17 5.4676759723740886e+00 4.8149645136732175e+00 -4.5797881790297534e+00
18 -5.6254487783269411e+00 2.8280036616238733e+00 2.2775946470427892e+00
24 4.0268519702353522e-01 -9.4384801397092932e-01 -4.1004077349148185e+00
26 -9.0290284709195490e-01 -4.1279824598453319e-01 1.4734036561674229e+00
32 -2.8113601803223971e+00 -3.4637133712206327e+00 3.2388692481105417e+00
3 3.7291790123703505e-01 5.0418966614484724e+00 -1.8944386219202431e-02
1 2.6064160595481720e+00 3.1733493639320152e+00 -2.9962126802596867e+00
36 -3.4500225871777734e-01 -3.6484043147143077e+00 -4.6127854570157895e-01
37 -5.1780456429954160e+00 2.9005970197316882e+00 -1.9109146677325546e+00
7 -4.0128657104347187e+00 -4.1942698246003127e+00 7.6358037371075382e-01
41 -3.9995258401325662e-01 -3.5673491332867528e+00 -4.4269791600961596e-02
45 -1.9370751044809944e+00 2.8595487004431830e-01 -3.7921074366615963e+00
15 -1.8808775679916470e+00 6.4712927193613030e+00 -3.8667064978564794e+00
44 4.7905078082882548e+00 -4.7686063239762566e+00 4.9849631958514096e-01
33 4.5334576000498936e+00 -5.1255175507461272e+00 5.8788497092034779e+00
6 -3.4138813927398742e-01 4.1965254501856384e+00 1.6295820475598599e+00
49 -6.4665139894018902e+00 -4.7796570404318972e+00 -5.4301967622702261e+00
53 2.7239405096565088e+00 3.8778410341278131e+00 2.8212956803496612e+00
14 -2.3147495381157883e+00 5.0137175130809695e+00 1.2672503214154052e+00
23 3.2730973659862550e+00 5.3647978520243127e+00 1.5760460947160091e+00
40 5.8681115056022888e+00 -2.5555657086470598e+00 -1.9185736945695473e+00
57 5.4706955248333455e-01 -1.6901453459815567e+00 -6.5298854847136345e-01
61 -1.1617906296121197e+00 3.2031258967649876e+00 -1.6519131093739499e+00
31 2.9313114356603180e+00 9.9192359289695309e-01 8.4371205219677503e-01
48 4.0435368126557805e+00 2.2542969385734208e+00 -1.9622097712351030e+00
22 -7.7074375979699949e+00 5.3826506692414577e+00 -3.4086660371764976e+00
52 5.0604948986047553e+00 -4.3251500424307938e+00 5.2466196063559627e+00
30 -1.9309649892470224e+00 4.0610325584742792e+00 -1.4111807875518345e+00
56 -1.4398037292777492e+00 5.0922050222811857e+00 -1.5231351422560362e+00
60 -2.3586401663444279e+00 -6.6149057003353606e+00 -3.3904476747968268e+00
64 5.6160139995824165e+00 6.2252165512934523e+00 6.5300959010856774e+00
35 2.4561350466935026e+00 -5.1779350983190220e+00 2.5063565141049269e+00
39 2.0478584393521634e-01 1.1628817589633458e+00 1.6533790874978509e+00
42 -5.3953278191144625e+00 -3.0726027723562344e+00 -2.4136088292066518e-01
43 -1.1159324203179266e-01 -8.5707375268285855e+00 4.8560236506779320e-01
47 2.8929308692555633e+00 2.2376987077384287e+00 6.0722862344458672e+00
34 3.7556766831686166e+00 -5.5567698189182013e-01 4.5146116239050049e-01
38 -1.6827392499482428e+00 -3.2249867743527743e+00 2.1221499243998383e+00
51 -1.7328156337978344e+00 4.1114754026224682e+00 4.9683989313620307e+00
46 6.2243842744659084e-01 -3.1132272922744511e+00 8.0184356980255238e+00
55 2.5983790393762567e-02 -3.7932385314603665e+00 -3.2529207105424476e+00
59 4.0783392061320560e+00 1.8702149414754154e+00 -1.9520143148375737e+00
63 8.5318360113418468e+00 -1.0716110293219621e+00 -3.0838079119642754e+00
50 -4.5186944717635411e+00 7.7642615579205776e-01 1.6773835851206986e+00
54 6.2796992329714940e-01 3.0057545019380294e+00 5.8373247242377198e-02
58 3.5386252221039540e+00 -3.5140458991781304e-01 7.3232643627886984e-01
62 -2.8330884129493548e+00 6.1396705491527532e+00 -2.9199756394784822e+00
25 4.5314736481101126e-01 -8.4352784134735936e-01 5.3236718065537580e+00
20 -3.4345613967938782e+00 4.2350346298868669e+00 6.0567433903552494e+00
28 -1.3042049508762901e+00 -2.9347623554693669e-01 9.6983385398395061e+00
2 -5.5075765243395516e+00 -1.1490755696913171e+00 -1.2010272822402699e+00
4 1.6449866941055584e+00 1.3157691009108203e+00 -4.8005796253978295e+00
5 -9.6600352996619721e-01 -5.5486425670668087e+00 8.0466800051422105e-01
9 -4.4862976177645884e+00 -3.8649250462825440e+00 -4.5119249002601522e+00
10 9.3797199787040722e-02 -4.9196623851915222e-01 -2.6912698424760753e+00
13 8.7721831238569203e-01 5.9997306505759207e+00 -1.8140526415237341e+00
11 3.0734731059713334e+00 -6.7505501313840579e+00 2.0415883121595879e+00
12 -4.5867239258321444e+00 -4.9994870019006612e+00 -5.7646682591032015e+00
19 -1.7822908776371351e+00 -4.1630745817047794e+00 -8.9918948897748996e-01
21 5.2331194905821710e-01 -1.2867428882094816e+00 -7.2027500903962745e+00
8 1.3897208072975273e+00 2.3855097659298137e+00 -3.1735199887051473e+00
29 -2.6642634943080372e+00 2.9934911573505811e+00 -5.8750554017726095e+00
16 2.5436669799001654e+00 -1.0057929518796414e+00 6.4839169113188433e+00
27 2.6810098523443600e+00 -1.7002540834840822e+00 2.3947552507437293e+00
17 4.8083665670664200e+00 4.0667532717743784e+00 -3.9323641938744185e+00
18 -4.9278238691878267e+00 3.6754820075571049e+00 2.9552705503994323e+00
24 4.6097367619129404e-01 -7.8636498340568595e-01 -2.2066042710147649e+00
26 -9.0301834169602868e-01 1.1731702985146959e+00 1.5686119136705698e+00
32 -1.0716261381239105e+00 -1.4466979138459053e+00 1.2512585618004359e+00
3 5.6280893116800612e-01 3.3807783301019096e+00 -3.8927085897114910e-01
1 1.2094006584471133e+00 1.4972012980182414e+00 -1.3966614118871765e+00
36 -6.1947059398008408e-01 -2.2788751004462711e+00 -6.3226292177021803e-01
37 -5.0892672185532151e+00 2.7593899198380747e+00 -1.8750975210857241e+00
7 -3.8506648858913270e+00 -3.9000788676588707e+00 9.2046483420051983e-01
41 -3.9392661479233299e-01 -3.6326650788264541e+00 -4.4852960786515211e-02
45 -2.0903024652290947e+00 6.5403696832838498e-01 -3.8954629800648335e+00
15 -1.8847664851218144e+00 6.6312098846629608e+00 -3.8884149600049422e+00
44 5.0531181537102166e+00 -3.4334901733861405e+00 9.3114428555247419e-01
33 4.5215187429555277e+00 -5.1886187743287877e+00 5.8085608076614106e+00
6 1.8737050995498130e-02 4.4376121957876951e+00 1.8870203152016429e+00
49 -5.9485520777752026e+00 -5.5665450586946150e+00 -6.0830757377442710e+00
53 3.0848111502772113e+00 3.8405885878548869e+00 2.7427754922007561e+00
14 -2.3949790895045791e+00 5.1078232404778783e+00 1.1090928235716313e+00
23 3.3946219231880281e+00 5.1554894158129567e+00 1.4001045047031935e+00
40 6.1442830836550728e+00 -2.5948798656177550e+00 -2.2293415126040563e+00
57 3.5395757614019313e-01 -3.0475765881143806e+00 -5.9029962853607421e-01
61 -1.2744632882178495e+00 2.9325120669119698e+00 -1.6224561254464971e+00
31 2.9122176189253612e+00 6.8463354598274240e-01 9.6539522572680381e-01
48 2.9273899954311946e+00 1.3452816241286942e+00 -1.2628885222097392e+00
22 -7.0420904760678154e+00 4.8874483918285243e+00 -4.2523907014654894e+00
52 5.4306396741489111e+00 -3.1496371163570522e+00 5.4598735627672799e+00
30 -1.7631227690722784e+00 2.4014697413552710e+00 -1.3580540782727011e+00
56 -1.4207198828513452e+00 3.0787883554068443e+00 -1.5334043620685021e+00
60 -2.7430036755452867e+00 -4.7959755743412966e+00 -3.6589121362809793e+00
64 5.2745493408596680e+00 5.2305891172169332e+00 5.6658788951829120e+00
35 2.4928765089432634e+00 -5.3448694059941877e+00 2.3887118108529313e+00
39 4.7796063099958055e-02 1.0725963032581594e+00 1.7181088217424652e+00
42 -5.5692649798368743e+00 -1.6821639303091762e+00 -1.6723324968033218e-01
43 -1.4424925399687047e-01 -8.5523666921010619e+00 4.5258384510590621e-01
47 2.8527903759034379e+00 2.2528612008427649e+00 6.0359906613190466e+00
34 2.9635654591320097e+00 4.5094070096428251e-01 -3.4863299140598214e-01
38 -4.4510095261199589e-01 -2.0519825732102226e+00 9.2628347441614856e-01
51 -2.2828573674769213e+00 2.7781767264767150e+00 5.5620675245726012e+00
46 -2.4348265082156259e-01 -2.4117878531942281e+00 7.4570747320737123e+00
55 1.9489480373191797e-02 -3.7664964421140614e+00 -3.5726411020126752e+00
59 4.4138648986537783e+00 7.4012459625505356e-01 -2.5604939889732048e+00
63 8.3675946045751228e+00 -1.0836984638943927e+00 -3.0411489023050922e+00
50 -3.8404253960403993e+00 1.8877511590750304e+00 2.5404296022143984e+00
54 3.7304377536521460e-01 1.0130983067357455e+00 2.2264278235622006e-01
58 3.5290378879387294e+00 1.0620195995436412e+00 6.3876917379625520e-01
62 -2.9013359109981898e+00 4.7074815481252905e+00 -2.3570644684369930e+00
25 1.1155416794510971e+00 -1.7075022097207639e+00 4.4944420039447115e+00
20 -4.3187029083473529e+00 5.0333583520922209e+00 5.2930036036827008e+00
28 -2.0038065158576912e+00 7.4961629598766333e-01 8.7125788243024953e+00
...

View File

@ -0,0 +1,157 @@
---
lammps_version: 5 May 2020
date_generated: Wed May 27 21:24:18 202
epsilon: 1e-12
prerequisites: ! |
pair bop
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
comm_modify cutoff 14.0
post_commands: ! |
change_box all x final 0 14 y final 0 14 z final 0 14
input_file: in.manybody
pair_style: bop save
pair_coeff: ! |
* * GaAs.bop.table Ga Ga Ga Ga As As As As
extract: ! ""
natoms: 64
init_vdwl: 229.502330049105
init_coul: -360.686843310281
init_stress: ! |2-
9.8370636261617548e+01 1.0009271927427929e+02 9.8087673650799545e+01 -4.9666892788617059e+00 3.2480551415561195e+01 2.9884184142795789e-01
init_forces: ! |2
2 -1.8263567394371500e+00 -1.4180608690010226e+00 -1.1411979976674089e+00
4 5.0719016091806335e-01 -1.8057237340563612e-01 -1.0962975623380717e+00
5 -6.7895029755583602e-01 -1.1580184070865132e+00 1.0818217940471213e-01
9 -1.8693470551310727e+00 -1.2573015652812067e+00 -1.7447668003980394e+00
10 5.7344802761954361e-02 -2.0806591931751330e+00 -2.2262743599885200e+00
13 -2.4770517088274593e-01 4.4980575375194309e+00 -1.6377667054880565e+00
11 2.5047344239743370e+00 -3.4373732553424845e+00 2.1244778732828440e+00
12 -3.8636884971528436e+00 -4.3108978790114660e+00 -3.1418220562973738e+00
19 -1.0198800384860394e+00 -2.6761322253962025e+00 -3.3752922644567274e-01
21 -3.3298325356360209e-01 -3.8359267846884343e-01 -2.4806772337379965e+00
8 6.1798335543716698e-01 1.1820243894248470e+00 -1.7194019919057053e+00
29 -1.9945147130630443e+00 2.0803903462660407e+00 -2.2949545520905996e+00
16 1.4206310073812822e+00 -2.4085434647313092e-01 4.1430359498826812e+00
27 2.0068541740671089e+00 7.4395140739738241e-01 2.3459485096441921e+00
17 3.0229948833836806e+00 2.6748936562210877e+00 -2.3005394630036706e+00
18 -1.2210285062801753e+00 1.3155928491394759e+00 1.2686961377008017e+00
24 8.2638670208218620e-02 7.4144365811842625e-02 2.0666734068897675e-02
26 2.7093549436023746e-02 -6.9271060385762451e-01 1.2566811127273807e+00
32 -1.1595965681352090e-01 -1.3976800635927192e-01 1.3224245455988184e-01
3 8.2873058770991515e-01 9.3748007320394444e-01 -7.7535951065591868e-01
1 1.1595965681352090e-01 1.3976800635927192e-01 -1.3224245455988184e-01
36 -1.5234174848921145e-01 -2.9408786312426165e+00 -2.1961904356420331e-01
37 -1.3486114100020841e+00 1.1087408367864624e+00 -1.3777395790432716e+00
7 -1.3847541000785899e+00 -1.6046313040626370e+00 2.5262726038150296e+00
41 -3.5708864948996127e-01 -3.5940473779357168e-01 -5.4409457293803098e-01
45 -2.1641827357075734e+00 1.3307244288035727e+00 -3.4942166132949914e+00
15 -2.2171765787184574e+00 3.6547208095766375e+00 -1.9122298110085372e+00
44 3.5025068376725392e+00 -3.4617648386702573e+00 1.6106876842359206e+00
33 2.0266642505183672e+00 -2.6151288802501806e+00 2.5974523746415268e+00
6 -3.4842674703718884e-01 3.9043095404011803e+00 1.5983721408115077e+00
49 -2.7992316142200173e+00 -3.4205797218301242e+00 -3.5748188465203090e+00
53 2.7070516292437072e+00 2.9398311720118095e+00 1.6434285984414441e+00
14 -1.8177844790510349e+00 4.1434377791796457e+00 8.1493072449443904e-01
23 2.5610315795839864e+00 3.8836155348401404e+00 9.9814813230913091e-01
40 4.6986931841003567e+00 -1.9976837829184362e+00 -2.3125763095944700e+00
57 9.0474073001001146e-02 -1.0601913072984239e+00 -3.2960174902767808e-01
61 -1.6988167265427365e+00 1.8269669536015463e+00 -1.3720117275573034e+00
31 -1.9511654550951410e-01 3.8023218952608451e-01 4.2356012115267899e-01
48 1.5249422172107330e+00 7.5787368686969489e-02 4.4491770840391194e-02
22 -5.0430988309384253e+00 3.7020413609545004e+00 -3.8366800609269323e+00
52 4.3088244010357961e+00 -4.4356698267659249e+00 3.9254257628894274e+00
30 -1.3826582975741704e+00 1.0400985651230477e+00 -1.2260786047796837e+00
56 -1.0555049620942776e+00 1.3079942977807582e+00 -1.0745752137552673e+00
60 -1.6962505059009771e+00 -4.6137790972044801e+00 -2.1705934346532421e+00
64 3.0808261336511231e+00 3.1413604768568071e+00 3.1108884069467564e+00
35 1.3959955882157520e+00 -8.4631665492868635e-01 1.6674810145319829e+00
39 6.2820048659314787e-01 8.4229042021358932e-02 -1.0525117161665161e+00
42 -4.3799230472689930e+00 -1.4432995671646112e+00 2.8942575671754828e-01
43 5.8738872271264875e-01 -4.0150410920217450e+00 8.4856684462307697e-01
47 1.9530970591294399e+00 1.4187167780538439e+00 1.6133000921150709e+00
34 2.7626798587583837e-02 1.9334244652182114e-02 1.7419395950024935e-01
38 -2.1970789600406074e-01 -4.6762524302687118e-02 2.2021579972798938e-01
51 -1.8186738648918022e+00 2.0272296035989621e+00 4.2937244752484158e+00
46 -7.1460784727451476e-01 -1.3596469452119908e+00 4.9033501008237304e+00
55 6.7576842217513966e-01 -3.1074132695932213e+00 -3.3864997798374872e+00
59 2.9787943807382571e+00 1.6957261296696793e+00 -2.6807679537178868e+00
63 3.7475032428567294e+00 -1.2789954722960686e+00 -1.6076519751193632e+00
50 -1.3170106211213679e+00 1.1217072289962471e+00 9.7546031986257298e-01
54 2.8650966177596177e-01 -7.2293610544508791e-01 1.0058639724555830e-01
58 3.1128109616492874e+00 -5.8959484660624151e-01 8.5372265373140332e-01
62 -2.1820541673479572e+00 2.4884510598694281e+00 -1.7590338866984598e+00
25 2.1421443829733200e-01 -3.0491955555929523e-01 1.3612216311080305e+00
20 -3.0135333842372920e+00 3.0475984378967742e+00 2.5905800789514295e+00
28 -8.2411065297393349e-01 2.1142309379385305e-01 4.3747123967438419e+00
run_vdwl: 225.483123234619
run_coul: -358.525864873204
run_stress: ! |2-
9.2708340634004202e+01 9.4567250047602442e+01 9.3542392878203984e+01 -3.5188898428941879e+00 2.9172111770024983e+01 2.5838714184808751e+00
run_forces: ! |2
2 -1.7952445271246664e+00 -1.4218851239799628e+00 -1.1587702523913164e+00
4 8.3608443721893311e-01 -2.9300301286855118e-01 -1.1300615346589309e+00
5 -8.0974284598680624e-01 -1.1743905637767758e+00 2.1194443649806144e-01
9 -2.1137406565834995e+00 -1.1189587128414018e+00 -1.8438345474652282e+00
10 -4.6803591985296066e-02 -1.9385835289305713e+00 -1.5715631476098573e+00
13 3.9516728015980274e-01 3.9884977620308151e+00 -1.3897244200262227e+00
11 2.1224282563066663e+00 -2.9696720334420705e+00 1.8102331225775177e+00
12 -3.5004456137542599e+00 -3.8012444953626483e+00 -2.6619954059079718e+00
19 -1.1827353281628663e+00 -2.7464995051745813e+00 -3.6513716492539117e-01
21 -1.3429601822013132e-01 -5.1202911643149118e-01 -2.5076125153203370e+00
8 5.2713815910806328e-01 1.1469424140595932e+00 -1.7206517405282333e+00
29 -1.8897897534108272e+00 1.9770299404566545e+00 -2.2761449369499362e+00
16 1.3574951697085507e+00 -3.5051996831920607e-01 3.5716346025832233e+00
27 1.9754081314959220e+00 5.5512144980327649e-01 2.1965106618877410e+00
17 2.6289345928448711e+00 2.3763340923405312e+00 -2.0313511348228737e+00
18 -1.3798861331946473e+00 1.3762714646580598e+00 1.2919153852528387e+00
24 3.3664631526424588e-01 -1.5598462775154304e-01 -1.6158927212020158e-01
26 -9.1319903515587442e-02 -4.9365927912993712e-01 1.2865878118928920e+00
32 -5.2461464343452280e-02 -6.3445874771083419e-02 6.0047690872422295e-02
3 5.5478781578872816e-01 1.0166262832007475e+00 -4.9270600194063685e-01
1 5.2461464343452280e-02 6.3445874771083419e-02 -6.0047690872422295e-02
36 -4.7957755204510966e-01 -2.6483422747174021e+00 -5.3805190516420609e-01
37 -1.2572679750686964e+00 9.6992929966066066e-01 -1.2270961498140143e+00
7 -1.1517087766541612e+00 -1.3245607639320900e+00 2.1503751717710062e+00
41 -1.4701041079431029e-01 -2.3080938022581338e-01 -3.2673541047210419e-01
45 -2.2413643960036964e+00 8.0325775766222773e-01 -3.0500826497180862e+00
15 -1.9891876262290782e+00 3.2416687992734254e+00 -1.5262610748773309e+00
44 3.3056208366847240e+00 -3.1571749982962367e+00 1.1182639533515728e+00
33 1.7888171042420402e+00 -2.2881077231541429e+00 2.2107802977083013e+00
6 1.2489390499997166e-01 3.6849603458227351e+00 1.6822337738199962e+00
49 -2.9994424951631067e+00 -3.4664174572228661e+00 -3.5674747455451401e+00
53 2.8124956399141539e+00 2.9660559514684497e+00 2.0685373458888394e+00
14 -1.9138573726925181e+00 3.8523404640765238e+00 7.5928353092630863e-01
23 2.5768083422823507e+00 3.8533003897315776e+00 9.5312752430003289e-01
40 4.6449644387898941e+00 -1.6920062703763807e+00 -2.1914395923558603e+00
57 5.1553323845256911e-02 -1.3671813398210970e+00 -3.8987060991398564e-01
61 -1.5348486017580774e+00 1.8011009782375174e+00 -1.2455408136685975e+00
31 -1.0066976443270784e-01 4.4203964938993617e-01 4.3880141855445942e-01
48 1.4535565137158473e+00 2.5952187241157976e-01 -3.3210475966326744e-02
22 -4.4355917278004471e+00 3.3178935668910494e+00 -3.2692290811528362e+00
52 3.8934964666261980e+00 -3.6369191438635475e+00 3.3519451907149684e+00
30 -1.2621388545199415e+00 8.1319864719143164e-01 -1.1462593883015966e+00
56 -9.6853921654063602e-01 9.6676984125909227e-01 -9.6934788270562888e-01
60 -1.8398166572824817e+00 -4.3838737927324054e+00 -2.2439588488613342e+00
64 3.0311416397213189e+00 3.1186981920332699e+00 3.0736206205182972e+00
35 1.3411637976344630e+00 -7.0966057217261513e-01 1.6154129097815140e+00
39 5.2435475770006990e-01 9.7036165266308726e-03 -1.0441916236238242e+00
42 -4.0727737583055967e+00 -1.6478523453785263e+00 1.4125120578899897e-01
43 3.7242001529259333e-01 -3.5616918801080111e+00 6.2600470217084692e-01
47 1.8346387590092910e+00 1.2824286835337535e+00 1.6235696472149697e+00
34 1.2954727830525320e-01 -6.0200675544908475e-02 1.8457241518256831e-01
38 -1.9027904716765798e-01 -4.3608165108422019e-03 1.9502009170946963e-01
51 -1.9595456145203474e+00 1.8918550738777526e+00 4.0715722065171711e+00
46 -5.5711891827535098e-01 -1.2214898451190077e+00 4.7520809728771933e+00
55 2.3521436347037364e-01 -2.7981702783839077e+00 -2.8171838683883714e+00
59 2.8374050093362801e+00 1.7351585453119913e+00 -2.4230495267529832e+00
63 3.5357973549417805e+00 -1.2721885918023130e+00 -1.5842416063937024e+00
50 -1.2415474182280879e+00 9.7988551618719577e-01 8.1053008547612437e-01
54 2.7074545892326524e-01 -6.6977778932741894e-01 1.1922242430325722e-01
58 3.0454225555369119e+00 -2.4963396862218679e-01 5.8727287281650487e-01
62 -1.9550862969301015e+00 2.2314107372332956e+00 -1.5611613409585052e+00
25 2.0909936419783498e-01 -2.2212812320858885e-01 1.2631598119352292e+00
20 -2.5961589908050140e+00 2.6426591433127462e+00 2.2346853176560528e+00
28 -9.1571123990994119e-01 2.8831752088653273e-01 4.0653791576256069e+00
...