ICODE-ADC/lammps
4
0
Fork 0
Code Issues Pull Requests Actions Packages Projects Releases Wiki Activity

add custom pair style tests for reax/c and edip/multi

Browse Source
This commit is contained in:
Axel Kohlmeyer
2020-08-23 06:44:33 -04:00
parent 0fb8f6e779
commit c503bba008
4 changed files with 669 additions and 0 deletions
Download Patch File Download Diff File Expand all files Collapse all files

172
unittest/force-styles/tests/atomic-pair-reax_c.yaml Normal file
View File

@ -0,0 +1,172 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:35:54 202
epsilon: 5e-12
prerequisites: ! |
pair reax/c
fix qeq/reax
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-12 reax/c
input_file: in.empty
pair_style: reax/c NULL checkqeq yes
pair_coeff: ! |
* * ffield.reax.mattsson C O
extract: ! ""
natoms: 64
init_vdwl: -4208.20379453327
init_coul: -268.025868109969
init_stress: ! |2-
2.3677048490920824e+03 3.0802122558803894e+03 1.2727815110256352e+03 -1.5387991688244833e+03 -1.0906364142624241e+03 1.1229877249520346e+03
init_forces: ! |2
1 2.9634051452159092e+01 -5.6267761875030658e+02 -1.6668253255975264e+02
2 -1.5938437728854763e+02 -2.2076601831952277e+02 -1.7161994484506349e+02
3 -3.1194106231120934e+01 -3.0591930644164984e+02 4.4652570958886855e+01
4 4.4646653320086006e+02 1.7080811286682768e+02 1.7439026170464757e+02
5 -1.1512606621586120e+02 7.9716954463543715e+01 1.7959700550169842e+01
6 -7.1695199301551634e+02 4.0749156821010061e+01 2.1512037025864390e+02
7 2.3022543693157868e+02 -9.0170756873660693e+01 8.2190170006827103e+01
8 -2.1141251466323027e+01 -1.5635879347049067e+02 1.6101907187949953e+02
9 -1.2130842270575529e+02 -2.7960689135673749e+02 -1.9629114850260629e+02
10 -3.7631710890081683e+02 3.4103240548842098e+02 -1.8166279141141010e+02
11 -1.6154553323830120e+02 1.5743068117734555e+02 3.5832389058238908e+02
12 6.1602989065533677e+02 -1.4821564423137232e+02 1.0871005319359449e+02
13 -2.1366561068611992e+02 -3.0163595494862591e+02 5.2420406156009221e+02
14 2.5933950255870195e+02 -1.7967300062480934e+01 -2.7733367021033393e+02
15 1.7570537661851756e+02 1.7550639099552842e+02 -9.5789475936401502e+01
16 3.0588529285446674e+02 -4.7675556549182751e+01 -3.4330544488853229e+02
17 -1.5018545342641502e+02 1.3259542010622835e+02 2.3200545258695152e+02
18 1.6469564396901859e+02 -1.0816413254504512e+02 2.1207485840072781e+02
19 2.4759285902953567e+02 -4.8758383780475292e+01 -2.2494100786652814e+02
20 1.2418785577595527e+02 2.5137242577522335e+02 -1.5341186115707405e+01
21 -1.9556210564940739e+02 2.3152590535605817e+01 -1.2529729601983919e+02
22 2.4829386068621537e+02 -2.9828789153725000e+02 -4.0455445433034242e+01
23 8.2076007650246268e+01 1.3042103437660427e+02 1.5221389911908562e+02
24 -7.6912973583004117e+01 2.3539925428997182e+02 -1.7129603802759658e+02
25 -2.9782413878288601e+01 -1.8931910469290884e+02 6.7989202537834629e+01
26 -3.9488494691858733e+01 2.1025614474841166e+00 -2.0748963060927093e+02
27 -2.7704110443954568e+02 5.3736974078111837e+02 4.2318884882982655e+02
28 -2.9303219943086964e+02 -5.1154115419315801e+01 -2.3633993403319352e+02
29 1.2970484011863229e+02 -4.2266229540891523e+01 1.6350076615001245e+02
30 5.6925606430450244e+01 3.7880191852738363e+01 6.8636397133393515e+01
31 -1.9325596697344542e+02 -1.1645368911552394e+02 -2.0671692761029085e+01
32 1.2360965200003356e+02 -3.3253411369799544e+01 -1.0516118459008628e+02
33 6.5241847803264264e+01 3.7105112939426823e+02 6.0972558235487462e+01
34 -2.3124259597670152e+02 -1.1681740329837199e+02 -2.5838262648349195e+02
35 -4.1912226107435538e+02 7.9942920270919515e+01 3.1021023518178822e+02
36 -1.8561789047275289e+02 -1.1563628711158724e+02 -4.2360172436739234e+01
37 8.8271496723997984e+00 -3.5266450940740185e+02 -6.0505384072464253e+01
38 -1.9249505149150679e+01 1.1716319600328805e+02 -2.3477222840192979e+02
39 -1.0433878247256505e+01 -7.0902801856124668e+01 1.4264113912371403e+02
40 3.3265570779159901e+02 -8.8675933035708010e+02 1.6250845779831312e+01
41 -6.4537349815542413e+01 1.5189506353207591e+02 -1.8225353662815957e+02
42 2.3368723487133941e+01 1.1821526859991214e+02 4.1207323013177859e+02
43 -3.5145546474481449e+01 -3.6511647370571314e+00 2.4936793079195368e+02
44 -1.2881828259629406e+00 -2.4877240180809443e+02 7.9235766494652268e+01
45 2.0871504532583336e+02 -1.0817588901332421e+02 -4.1291808327418767e+02
46 -1.3837716960724282e+02 4.6114279241771982e+02 -2.4013801845132105e+02
47 1.3255320792807126e+02 2.8747276038957534e+02 -3.2896384987639095e+01
48 7.8145138718960652e+02 6.5215432481087248e+01 -6.2304789958695994e+02
49 2.4486314507349098e+02 1.9101300126648027e+01 3.7417037047533785e+02
50 2.9821275118609668e+02 3.0684252095011033e+02 5.6994896759607411e+02
51 -8.0052405736428466e+02 5.1024940640343124e+02 7.5829315450302556e+02
52 -9.2130898885920971e+01 1.1909837120722435e+02 -2.4118832391136704e+02
53 -3.6386926333492499e+02 -2.0729203700042348e+02 -3.4910517647674493e+02
54 -8.3399710534859324e+01 1.8942260327527066e+02 -1.2868598438441273e+02
55 -2.5305956575882524e+02 -1.1005916187119085e+02 -3.0893514828401271e+02
56 1.7364614503186098e+02 -2.5754370913466397e+02 -4.3744509948530059e+01
57 4.2667925201490533e+02 1.5529221173801471e+02 -3.9988499000695890e+02
58 -3.9656744140931579e+01 7.8953243693622596e+01 2.6135299122214326e+02
59 -2.7594240444747766e+02 1.9891763338576968e+02 2.4122500794444767e+02
60 -2.5675904361267118e+02 -1.1527171320999500e+02 9.9923550442604068e+01
61 3.0884427580032076e+02 4.9986415802554944e+02 -1.3369122169845875e+02
62 2.8530106503430972e+01 5.9540697567549117e-01 -2.7403025931165831e+02
63 2.5297054006405324e+02 -2.7640485799390927e+02 -1.9200503841891754e+02
64 -8.4680445259235810e+01 -1.5737027404334836e+02 1.5637808719891763e+02
run_vdwl: -4208.20960310156
run_coul: -268.025834774416
run_stress: ! |2-
2.3675903993358406e+03 3.0802227297812642e+03 1.2727311522665882e+03 -1.5388669378280856e+03 -1.0907269208274088e+03 1.1229243202747448e+03
run_forces: ! |2
1 2.9635294281436092e+01 -5.6267712552700186e+02 -1.6667999923843206e+02
2 -1.5938673400140527e+02 -2.2076536449677653e+02 -1.7162354129440891e+02
3 -3.1189858281210785e+01 -3.0593580065887033e+02 4.4645958607345577e+01
4 4.4646581891377559e+02 1.7080959763779822e+02 1.7439093938229493e+02
5 -1.1512839796352765e+02 7.9717058687958001e+01 1.7957487669481100e+01
6 -7.1695602565953550e+02 4.0752829698478386e+01 2.1512533839223761e+02
7 2.3022644486507866e+02 -9.0168915600464501e+01 8.2194655874286369e+01
8 -2.1149264848910175e+01 -1.5637111051646082e+02 1.6102981315503155e+02
9 -1.2130987756625950e+02 -2.7961363383960696e+02 -1.9628960069621482e+02
10 -3.7631817089739258e+02 3.4103259385919483e+02 -1.8166532788364435e+02
11 -1.6154687915100456e+02 1.5742797820605873e+02 3.5832199951133140e+02
12 6.1603841944552107e+02 -1.4820397700260011e+02 1.0871524086045234e+02
13 -2.1367529106982624e+02 -3.0167446795645282e+02 5.2424091634214585e+02
14 2.5933827511245227e+02 -1.7968203382107991e+01 -2.7733114072560983e+02
15 1.7570793004227912e+02 1.7551005525189765e+02 -9.5784231788957229e+01
16 3.0586985592964720e+02 -4.7679566106090903e+01 -3.4332192731516005e+02
17 -1.5018636472319054e+02 1.3259146324636768e+02 2.3200578297682745e+02
18 1.6469881174797919e+02 -1.0816836176970681e+02 2.1207670716671672e+02
19 2.4759420520521982e+02 -4.8758383157848726e+01 -2.2494116682891169e+02
20 1.2419960666459312e+02 2.5137933265677643e+02 -1.5328241144786812e+01
21 -1.9556094492813440e+02 2.3151723981859487e+01 -1.2529581330695682e+02
22 2.4829941584472434e+02 -2.9829345245026002e+02 -4.0446702084680311e+01
23 8.2074458696897636e+01 1.3042100306278206e+02 1.5221371881645402e+02
24 -7.6917668833393961e+01 2.3540360228741474e+02 -1.7130192995348895e+02
25 -2.9742104523748988e+01 -1.8935699467866542e+02 6.7995874219778344e+01
26 -3.9494943772414118e+01 2.1074054700131106e+00 -2.0748981609909322e+02
27 -2.7704003655188802e+02 5.3736954143358219e+02 4.2318574013795291e+02
28 -2.9302855291141344e+02 -5.1149666119061756e+01 -2.3633679976969094e+02
29 1.2970505460316522e+02 -4.2266433901186595e+01 1.6349685185829642e+02
30 5.6925896868100061e+01 3.7880918758124416e+01 6.8637128510118643e+01
31 -1.9325534294267334e+02 -1.1645328076630720e+02 -2.0671892621504433e+01
32 1.2360198063047470e+02 -3.3253019999994883e+01 -1.0516936549572080e+02
33 6.5239383936127538e+01 3.7104662858441014e+02 6.0974455303813109e+01
34 -2.3124084085048867e+02 -1.1681523003062699e+02 -2.5837805461659735e+02
35 -4.1912113383003572e+02 7.9943750613190943e+01 3.1020725803699969e+02
36 -1.8561422052416717e+02 -1.1563434085907485e+02 -4.2360108129760114e+01
37 8.8275421439853545e+00 -3.5266971563414063e+02 -6.0507541452884695e+01
38 -1.9245036832008864e+01 1.1717726898956253e+02 -2.3478417248390394e+02
39 -1.0434224692455489e+01 -7.0902644440221152e+01 1.4263978421851866e+02
40 3.3271177801104579e+02 -8.8679293552758975e+02 1.6219742097522396e+01
41 -6.4538764985979284e+01 1.5189397693612446e+02 -1.8225441696827028e+02
42 2.3368235855950271e+01 1.1822246665265955e+02 4.1207745038608465e+02
43 -3.5145643416957128e+01 -3.6517162539675607e+00 2.4936784353003958e+02
44 -1.2879745401173426e+00 -2.4877345145177651e+02 7.9236449970532846e+01
45 2.0871643412343590e+02 -1.0817571271652029e+02 -4.1291831345583290e+02
46 -1.3836372705500636e+02 4.6117938292216792e+02 -2.4016736526257426e+02
47 1.3255125611053478e+02 2.8747591615862939e+02 -3.2895660248580036e+01
48 7.8145417759941688e+02 6.5214930060474302e+01 -6.2304930828901490e+02
49 2.4488281403350587e+02 1.9105496615734893e+01 3.7418605144315814e+02
50 2.9822129513623162e+02 3.0683153982649424e+02 5.6994490418787450e+02
51 -8.0058572063723739e+02 5.1028617285810617e+02 7.5832431569053767e+02
52 -9.2137024513584748e+01 1.1910687193191870e+02 -2.4119120858089093e+02
53 -3.6387082584370717e+02 -2.0729771077034724e+02 -3.4910499737703145e+02
54 -8.3401322475858819e+01 1.8942466656608883e+02 -1.2869045777950635e+02
55 -2.5309678413623661e+02 -1.1001947899860551e+02 -3.0896372370111590e+02
56 1.7364604573970860e+02 -2.5754429115057047e+02 -4.3743962049926409e+01
57 4.2666362581830975e+02 1.5528157995548534e+02 -3.9988032807883297e+02
58 -3.9656744873436978e+01 7.8953170998895359e+01 2.6135222052438655e+02
59 -2.7594581611220792e+02 1.9891770704106938e+02 2.4122933700028292e+02
60 -2.5675992319674720e+02 -1.1527235824442458e+02 9.9923831048598458e+01
61 3.0884428120727830e+02 4.9986711220603212e+02 -1.3369013376809971e+02
62 2.8530678742782751e+01 5.9283151666778267e-01 -2.7403002505086550e+02
63 2.5296775626792288e+02 -2.7640525289650611e+02 -1.9200401038421046e+02
64 -8.4674586435418931e+01 -1.5736397776818120e+02 1.5637348700606000e+02
...

172
unittest/force-styles/tests/atomic-pair-reax_c_lgvdw.yaml Normal file
View File

@ -0,0 +1,172 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:41:04 202
epsilon: 5e-11
prerequisites: ! |
pair reax/c
fix qeq/reax
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! |
fix qeq all qeq/reax 1 0.0 8.0 1.0e-12 reax/c
input_file: in.empty
pair_style: reax/c NULL checkqeq yes lgvdw yes safezone 1.6
pair_coeff: ! |
* * ffield.reax.lg C O
extract: ! ""
natoms: 64
init_vdwl: -3780.05455778888
init_coul: -279.915673357255
init_stress: ! |2-
3.6448951295886809e+03 3.7339747706707872e+03 3.9381618834038791e+03 -8.8619786783545931e+02 2.5350870087071300e+02 -5.2815321737906061e+02
init_forces: ! |2
1 -1.4572029645683264e+02 -2.2140279106291507e+02 -1.4808209307797372e+02
2 -1.7648559093934148e+02 -1.0146253457806542e+02 -1.7990394625657274e+01
3 -2.0615681734642330e+01 -4.0343795757803508e+02 -3.8603528931018054e+01
4 2.6614805335034998e+02 4.0003808276416684e+01 1.4690013778960667e+02
5 9.7835379063416177e+00 4.3883349405662791e+01 4.9796878717762787e+01
6 -2.6938292077229727e+02 3.3510334278335421e+00 2.2965715764113384e+02
7 3.2574907048037380e+02 -1.7976941537341810e+02 2.2179461677416583e+02
8 9.9964451146865471e+01 -2.8685082304987185e+02 1.4158552983794476e+02
9 1.6434754325282601e+01 -1.9355787416131696e+02 -9.4334270045756043e+01
10 -2.0854046881408067e+02 1.0026332198593936e+02 -1.5021108992594620e+02
11 -2.0573869228583661e+02 2.7604115414799344e+02 5.5777178022191936e+02
12 5.0287983468578147e+02 -6.0967301596834591e+02 3.9376960681073700e+02
13 -9.1248851272055674e+01 3.5482322889104140e+01 7.9771590707710800e+01
14 1.1722782444599024e+02 7.0786340536242163e+00 -1.1012937857655862e+02
15 2.0459798791677210e+02 1.1350278391711655e+01 -6.9643830810411416e+01
16 6.4801734481789666e+01 2.7717249468796996e+02 9.6968479199374073e+01
17 -1.1757359629210440e+02 7.5596700050451688e+01 8.2370289516995197e+00
18 1.4980090631536169e+02 4.6438235985629220e+01 1.9074239639237979e+02
19 9.9231823331994249e+01 -3.4161546701845765e+01 -9.3483634123621087e+01
20 3.4394881232874110e+02 1.8755825664166662e+02 1.8392127409682581e+02
21 -1.7639610172391272e+02 5.9887963695524753e+01 2.3192666899298981e+01
22 3.5943370198457734e+02 -4.9707358210204012e+02 2.0606470760846634e+02
23 1.7581454592506283e+01 2.1298589011272401e+02 1.9485076353331874e+02
24 -1.8644255768132263e+02 2.0152190140053236e+02 -1.5033309490489984e+02
25 6.6423577752363499e+01 -2.6628307450649118e+02 6.5041785228006987e+01
26 -2.9537785779457244e+02 1.8889631581804576e+02 8.6386764001190215e+01
27 1.0405918844455742e+02 -2.5941844595001200e+00 -6.3479328226780297e+01
28 -1.7940076477784703e+02 -1.9073773001560042e+02 -1.6921173789426470e+02
29 2.8517719341938289e+02 -9.8606325860704928e+01 -1.5865623093424992e+02
30 3.3012242903480393e-01 9.9396498728799443e+01 3.2850839694515677e+00
31 -1.8086381055199379e+00 -5.1096382098849077e+01 6.0017778789149006e+00
32 3.1529080422017097e+02 -1.2793618573898891e+02 -2.4176655958597905e+02
33 -5.4059845316529982e+00 1.7567793716993873e+02 -1.1807703472018468e+02
34 -1.9400422792080016e+02 -1.0951834015498645e+02 -1.5439493063315896e+02
35 -1.9195028872533084e+02 -1.2771069506738369e+01 1.3164511899864968e+02
36 2.1450496684040476e+02 4.8524211958783019e+02 -2.2938069671779124e+02
37 -3.3553470604466861e+02 -4.9645835564195778e+02 2.1990191695195585e+02
38 -3.2544634716452649e+01 2.4953051954442103e+01 -1.5693055302887637e+02
39 -1.5399380031833186e+01 2.3903552655945369e+01 9.6153869485537527e+01
40 -6.4358524883048119e+01 1.7841114478565163e+02 1.6199309566416363e+02
41 -2.4659875162869224e+02 2.3085714222291421e+02 -2.9640003056844074e+02
42 -2.9451816756430145e+02 4.3373137951523881e+02 4.3706447002809585e+02
43 1.3265813359025546e+02 -2.9267792386382844e+01 2.3063687596593061e+02
44 1.0054916914535585e+02 -2.0011423542533092e+02 1.1673423852526635e+02
45 1.5191419311763582e+02 -3.3909681846522182e+02 -6.8137727102148324e+02
46 -3.6974683734054048e+02 6.5878375129662163e+02 -1.2846618277461354e+02
47 7.0999436005486899e+01 2.6787204282530024e+02 -2.6037631699380153e+01
48 4.8459114652542161e+02 -1.6692984322713417e+02 -3.2654222496284581e+02
49 1.0015069521843192e+02 1.7138648274496632e+01 1.2769578723947120e+02
50 -2.5642349862470508e+02 4.8550182268850142e+02 1.7833824453195746e+02
51 1.5929454215699664e+03 -1.5099874513231559e+03 1.3757379604584460e+03
52 -3.9361841716365302e+02 2.9260629050190221e+02 -2.7081695001177656e+02
53 -1.2156822810124922e+03 1.0481194207223216e+03 -1.7260439380729260e+03
54 5.4550048561223889e+01 1.0309107570306772e+02 -6.1755737140629734e+01
55 -2.0237966584139775e+02 1.8109638545320627e+02 -4.9049185930881845e+02
56 2.0035852288703015e+02 -1.8905601495144680e+02 -1.3674988378339864e+02
57 -1.7850181832398803e+02 -3.3738128559238868e+02 -1.4864548151794997e+02
58 -2.5672973403862750e+02 -1.3337752501158548e+02 8.4361840521538781e+01
59 -1.7898419258529674e+02 1.8142061294130923e+02 2.7914590931082478e+02
60 -7.4397281468755821e+01 -6.8191313100547362e+01 5.7945873657168903e+01
61 9.6097455977519928e+01 4.4560160451051973e+02 5.3539867605744419e+01
62 3.3100209418397625e+01 1.3292271559420541e+02 -3.6118667405609742e+01
63 -2.5659895412732226e+01 -3.1619326785330378e+02 5.0013180663156710e+01
64 2.5886074093968855e+01 -6.0852122206871925e+01 7.5059691631914314e+00
run_vdwl: -3780.05347390992
run_coul: -279.915602843914
run_stress: ! |2-
3.6449190860682643e+03 3.7339547135739058e+03 3.9381731084171565e+03 -8.8617648240339543e+02 2.5350122212091981e+02 -5.2818520710537973e+02
run_forces: ! |2
1 -1.4571798162167252e+02 -2.2140580848061688e+02 -1.4808148933254313e+02
2 -1.7648308397779235e+02 -1.0146477741996672e+02 -1.7988558948131221e+01
3 -2.0614227228633823e+01 -4.0344097417855238e+02 -3.8604729133131215e+01
4 2.6614888483484418e+02 4.0003234613562718e+01 1.4690057491500562e+02
5 9.7845353993210757e+00 4.3882567909729040e+01 4.9797207642045677e+01
6 -2.6938082734775594e+02 3.3524823444182630e+00 2.2965816523899235e+02
7 3.2575187542507791e+02 -1.7977227944937169e+02 2.2179960580675152e+02
8 9.9964011515726739e+01 -2.8685358089601482e+02 1.4158731106157231e+02
9 1.6438524923736644e+01 -1.9355302991489253e+02 -9.4334960672514242e+01
10 -2.0853805940018381e+02 1.0026019274304203e+02 -1.5021521543813694e+02
11 -2.0574133907407125e+02 2.7604371539616938e+02 5.5777225388303532e+02
12 5.0285711778760270e+02 -6.0968357929450372e+02 3.9377681166481295e+02
13 -9.1246236584998883e+01 3.5490065792296186e+01 7.9756754045764964e+01
14 1.1722762015217488e+02 7.0777587800518864e+00 -1.1012808747152181e+02
15 2.0459886374792103e+02 1.1352434902632419e+01 -6.9641008537041586e+01
16 6.4819488894277626e+01 2.7717767285477504e+02 9.6971206512117831e+01
17 -1.1757145373858191e+02 7.5598283763031333e+01 8.2344537953401620e+00
18 1.4979763484000514e+02 4.6437981230754680e+01 1.9074030927267040e+02
19 9.9232177039551743e+01 -3.4161491191063057e+01 -9.3482743694123911e+01
20 3.4394272911489560e+02 1.8755951153575882e+02 1.8391751542140381e+02
21 -1.7639675023083032e+02 5.9884188602876513e+01 2.3197830826168012e+01
22 3.5944608335498276e+02 -4.9708524898876021e+02 2.0607149093293810e+02
23 1.7579271068638736e+01 2.1298728097754687e+02 1.9485168054795750e+02
24 -1.8644003680983860e+02 2.0152727772546126e+02 -1.5032646302314092e+02
25 6.6427890225862839e+01 -2.6628950112809588e+02 6.5040867172812568e+01
26 -2.9538210986747896e+02 1.8889963664467763e+02 8.6392520853920516e+01
27 1.0405463527343457e+02 -2.5883797810836899e+00 -6.3473815684801785e+01
28 -1.7939102939145226e+02 -1.9072998240489997e+02 -1.6920314161246782e+02
29 2.8518125846098656e+02 -9.8610707014135585e+01 -1.5865904861816750e+02
30 3.2948855593638848e-01 9.9396107066086955e+01 3.2866521919189089e+00
31 -1.8093342589558659e+00 -5.1090324665848712e+01 5.9965783206663161e+00
32 3.1528757881180007e+02 -1.2794634397194349e+02 -2.4177668881260021e+02
33 -5.4083133243805372e+00 1.7567908978406618e+02 -1.1807415000724265e+02
34 -1.9400316636479977e+02 -1.0951814437454595e+02 -1.5439329543504013e+02
35 -1.9195026719711194e+02 -1.2774392196243292e+01 1.3164394415174289e+02
36 2.1450819558036866e+02 4.8524393939315888e+02 -2.2938259760791684e+02
37 -3.3553755452540895e+02 -4.9646067746196536e+02 2.1990265059231979e+02
38 -3.2545680671007766e+01 2.4954714465771517e+01 -1.5693304654702996e+02
39 -1.5400979972013733e+01 2.3902925031181187e+01 9.6154974338013474e+01
40 -6.4361324286781183e+01 1.7841294566727018e+02 1.6199313424706546e+02
41 -2.4660579832547052e+02 2.3084997378288404e+02 -2.9640187773211630e+02
42 -2.9452038269198692e+02 4.3373690323403952e+02 4.3706797334309402e+02
43 1.3265462163819998e+02 -2.9274830054471895e+01 2.3064015623266641e+02
44 1.0054965815688162e+02 -2.0011417092775127e+02 1.1673395109270328e+02
45 1.5191488778751707e+02 -3.3909986813212635e+02 -6.8138447286529720e+02
46 -3.6974585651662977e+02 6.5877949821504194e+02 -1.2846140462208882e+02
47 7.0999522650120099e+01 2.6787232844301741e+02 -2.6037434470741427e+01
48 4.8457875917949451e+02 -1.6693867974736796e+02 -3.2653088508349691e+02
49 1.0016330847216284e+02 1.7144939472474533e+01 1.2769410377207676e+02
50 -2.5643045293874383e+02 4.8550578070475757e+02 1.7833571905770887e+02
51 1.5929685733709441e+03 -1.5100179731534890e+03 1.3757557210338409e+03
52 -3.9363155553927618e+02 2.9261413115276798e+02 -2.7081680938457316e+02
53 -1.2156938822751686e+03 1.0481428026908065e+03 -1.7260661331518384e+03
54 5.4545508362448210e+01 1.0309421723440155e+02 -6.1761185913629610e+01
55 -2.0239005919386466e+02 1.8108787078448725e+02 -4.9048334046900078e+02
56 2.0036614412052225e+02 -1.8905881350356012e+02 -1.3675071587645911e+02
57 -1.7850227402751372e+02 -3.3738314148552627e+02 -1.4864701622354673e+02
58 -2.5670676029812597e+02 -1.3336092440092364e+02 8.4345104538588089e+01
59 -1.7898804840101980e+02 1.8142384187504891e+02 2.7914484812152023e+02
60 -7.4398955008919714e+01 -6.8191485113974892e+01 5.7946912127557717e+01
61 9.6097667682189197e+01 4.4562130970058109e+02 5.3555842003747642e+01
62 3.3087710298162186e+01 1.3291451685900134e+02 -3.6140086918051345e+01
63 -2.5660817878335301e+01 -3.1619388904758910e+02 5.0012563149825205e+01
64 2.5890372243019073e+01 -6.0849122994338025e+01 7.5030153780264586e+00
...

170
unittest/force-styles/tests/atomic-pair-reax_c_noqeq.yaml Normal file
View File

@ -0,0 +1,170 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:30:19 202
epsilon: 5e-13
prerequisites: ! |
pair reax/c
pre_commands: ! |
echo screen
variable newton_pair delete
variable newton_pair index on
atom_modify map array
units real
atom_style charge
lattice diamond 3.77
region box block 0 2 0 2 0 2
create_box 2 box
create_atoms 1 box
displace_atoms all random 0.1 0.1 0.1 623426
mass 1 12.0
mass 2 13.0
set type 1 type/fraction 2 0.5 998877
set type 1 charge 0.01
set type 2 charge -0.01
velocity all create 100 4534624 loop geom
post_commands: ! ""
input_file: in.empty
pair_style: reax/c NULL checkqeq no
pair_coeff: ! |
* * ffield.reax.mattsson C C
extract: ! ""
natoms: 64
init_vdwl: -8975.38106346063
init_coul: 0.592852986871656
init_stress: ! |-
-1.1526162173764681e+03 -4.6218014500723507e+02 3.1954383274884901e+02 -2.2197591028227616e+03 3.4480244373669785e+02 -1.2644452447488200e+03
init_forces: ! |2
1 -2.0916057489019278e+02 -1.8819573882656792e+02 -2.2843342560290171e+02
2 -5.9711660034805291e+01 -1.3795294129596448e+02 -6.1450415050409106e+01
3 1.0924699545317881e+02 5.4683388561496884e+01 8.7122903226954129e+00
4 2.2394129214932286e+02 -1.2607110719575815e+02 5.6116628706921283e+01
5 2.1339173392425103e+01 2.3982132147793212e+02 -1.1311227256425612e+02
6 -2.3465218593173694e+02 8.7997863600775148e+01 7.1405034243397978e+01
7 1.7783507933620086e+02 3.8498185748852222e+01 -2.7669272643606155e+02
8 -2.1014288646597468e+01 -4.0711968506334620e+02 1.5140757706928005e+02
9 -5.9307137188585735e+01 2.6264734812019469e+02 1.7442573676385443e+01
10 -8.4525778086876372e+01 1.5450140994331881e+02 6.0015146335720981e+00
11 -1.1159775028831375e+02 1.8656236384929730e+02 3.4449805909515084e+02
12 3.3347376393571255e+02 -3.8243903563632881e+02 5.1141444486612528e+01
13 -3.9347479057410175e+02 -9.9340014971740487e+01 2.4784035090896253e+02
14 1.7611459182140416e+02 -2.8017601742944402e+02 -2.7997644562222024e+02
15 2.5245744141516636e+02 -5.4739900421247576e+01 -1.3455773775633745e+02
16 1.6595098746018405e+02 1.6278076690062335e+02 4.2176787064349710e+01
17 4.0560547690525915e+01 2.0278202415209444e+02 1.1655337573721710e+02
18 1.9349019934523830e+02 -3.1749998507536635e+01 -3.0048600991173725e+01
19 -5.9067561742604568e+01 1.7643823088626270e+01 -1.0450409059207502e+02
20 1.3106558748347643e+02 2.5186173846559516e+01 1.3540015692568889e+02
21 -3.2006237187616756e+02 -1.1510771805635616e+02 -2.5816513201572068e+01
22 -1.2737471666033539e+01 -1.3033080251953407e+02 -1.4399680837176066e+02
23 -1.0142123148353758e+02 2.3316671624708323e+02 2.3905950409694179e+02
24 4.1563056415358169e+01 -1.2911164666848796e+01 -3.1668646816892700e+01
25 2.1166667371090460e+02 -2.0418293867725825e+02 -3.1232107629433731e+01
26 -2.6320989589682608e+02 1.2065128452552987e+02 2.6277305997802796e+02
27 -7.4498892273813865e+01 1.0778676260209129e+02 1.6095170163345196e+02
28 -2.4911277843488330e+02 -9.8499434443852323e+01 2.2239731087969662e+02
29 4.5655943120047868e+02 -5.6181584973687457e+01 -2.7582701917178326e+02
30 -1.1441865289035461e+02 5.2275082681973409e+01 -1.7193995473573816e+02
31 -1.8373014671249769e+02 -1.0039330382749462e+02 -9.6978960598961947e+01
32 1.5285998335729258e+02 -1.2909970668700703e+02 -1.8526770753201481e+02
33 2.0676721005976013e+01 3.7957156269713232e+02 -3.0331770321178414e+01
34 -1.8483566994370270e+02 -8.4859568901690906e+01 -1.0334717791993535e+02
35 -4.3920895665271935e+01 1.3832065189158040e+00 3.2302673529697479e+01
36 6.0407395927653840e+02 6.3222430241983602e+02 -1.5530384927410198e+01
37 -1.7704334275340958e+02 -3.4711199127962510e+02 2.0757920588578631e+02
38 -1.5990280705026578e+02 3.4383476554695548e+01 -1.1348860416567172e+02
39 1.2481780186485386e+02 3.1854282379699551e+01 2.4141006149778542e+02
40 -3.3952439214884555e+02 -5.2081203805390805e+02 -3.2749145453037904e+01
41 1.5953768898032129e+01 -2.5259433402085026e+01 -6.0977489335468213e+01
42 -3.5152692860571921e+02 1.0103192674618649e+02 1.0057493004151380e+02
43 1.8325251692529525e+02 -1.7843397924740284e+01 3.5813821983655600e+01
44 -1.7148730839833942e+02 6.5823249480752622e+01 -3.9043544554425509e+01
45 6.8021934986582622e+01 -5.2957926506736321e+01 -1.1278207528809645e+02
46 -1.9814589514445538e+02 3.1899128186018817e+02 -1.7125192460144410e+02
47 2.3518092199846146e+02 1.7325250425397039e+02 -4.6491315549358909e+01
48 -7.0934283327750434e+00 -2.1510500994703639e+02 2.8256786369777672e+02
49 2.4924479910930853e+02 -2.5977407369868601e+01 -1.9539857038363738e+02
50 9.0194565818523955e+01 2.6674460312457484e+02 4.8188042682115714e+01
51 2.7001317908987642e+02 -2.5024437918679871e+02 3.3082272466414395e+02
52 2.6770006025654067e+02 -1.3486195976744685e+02 -1.0999251813934440e+02
53 -3.0038447974652507e+02 1.7427208891886863e+02 -2.8369940533043155e+02
54 -1.8044322949045332e+02 3.2006167622599366e+02 -2.1986764638272368e+02
55 -6.7026995338193800e+01 2.8420556560193825e+02 -1.8256943632991815e+02
56 -9.3944897793228427e+02 7.6593871052490795e+02 -4.5872941120666036e+02
57 -2.7671724574062154e+01 -1.7257977562305285e+02 -1.6210118849324644e+02
58 7.1032070297632515e+02 -8.0881938208311499e+02 4.6676948457734852e+02
59 1.5682857500225748e+02 5.9891527233627251e+01 1.2646558890105979e+02
60 9.4076874705709940e+01 -1.1749874299724539e+02 -2.9919368333582653e+01
61 -4.8945763699767674e+01 1.6634783727405593e+02 6.7645978441449785e+01
62 1.6618577867039602e+02 7.3503605317082460e+01 2.2193892218236812e+02
63 4.6491757293229652e+00 -3.5581179274724047e+02 -3.8944419279304846e+01
64 -2.0021113303887086e+02 -1.1223202348830976e+02 3.0276216112541510e+02
run_vdwl: -8975.38042076783
run_coul: 0.592853076313598
run_stress: ! |-
-1.1524045146329236e+03 -4.6202672628887268e+02 3.1947257175242049e+02 -2.2198788293036200e+03 3.4537925625758328e+02 -1.2645006400276918e+03
run_forces: ! |2
1 -2.0916271375742122e+02 -1.8819704628010820e+02 -2.2843189669574852e+02
2 -5.9713089401385787e+01 -1.3795344000202866e+02 -6.1452818077516426e+01
3 1.0924320976999630e+02 5.4687819694184142e+01 8.7119001425249518e+00
4 2.2394063345773969e+02 -1.2606895888134676e+02 5.6116327882122533e+01
5 2.1344393241529360e+01 2.3982487161745496e+02 -1.1311589687086055e+02
6 -2.3464311544028666e+02 8.7956955368837427e+01 7.1434549534144523e+01
7 1.7780879390887415e+02 3.8509431501988246e+01 -2.7664422105920835e+02
8 -2.1021838063645568e+01 -4.0712804090199722e+02 1.5141447171445833e+02
9 -5.9306114388327742e+01 2.6264890826456997e+02 1.7441651570743588e+01
10 -8.4526898873820201e+01 1.5450366474645668e+02 6.0033453272929940e+00
11 -1.1159943563282732e+02 1.8656190683525134e+02 3.4449923076959345e+02
12 3.3352091011374790e+02 -3.8250187755922349e+02 5.1084711927225143e+01
13 -3.9348220819701362e+02 -9.9340584671855098e+01 2.4784344215807911e+02
14 1.7611207455981244e+02 -2.8017472349270184e+02 -2.7998178961052838e+02
15 2.5245571069035290e+02 -5.4734821409382626e+01 -1.3455249096986566e+02
16 1.6596243938777351e+02 1.6278821061030078e+02 4.2193739172058962e+01
17 4.0563209609350160e+01 2.0278198687184394e+02 1.1655244113651584e+02
18 1.9349048420969314e+02 -3.1742251436587967e+01 -3.0059327012827964e+01
19 -5.9065305354749185e+01 1.7641117222083235e+01 -1.0450807266106713e+02
20 1.3106409577706648e+02 2.5186488486411651e+01 1.3539864929844231e+02
21 -3.2006405209533727e+02 -1.1510774059461794e+02 -2.5815972761838644e+01
22 -1.2758648770740034e+01 -1.3030598897381913e+02 -1.4401125298080763e+02
23 -1.0142069915754510e+02 2.3316707339244664e+02 2.3905997646640651e+02
24 4.1563103349612355e+01 -1.2912528416939978e+01 -3.1670350622584593e+01
25 2.1168614583214108e+02 -2.0420927517565983e+02 -3.1221859837734250e+01
26 -2.6321230702712649e+02 1.2065335797472036e+02 2.6277789068532360e+02
27 -7.4500805679154823e+01 1.0778230652943388e+02 1.6094824153641918e+02
28 -2.4910955893577807e+02 -9.8496280842320616e+01 2.2240251270644734e+02
29 4.5656377692784969e+02 -5.6186906107102686e+01 -2.7582984196898542e+02
30 -1.1442511837997856e+02 5.2288586072111144e+01 -1.7194888884507304e+02
31 -1.8372666861898105e+02 -1.0040300216200654e+02 -9.6974937189118549e+01
32 1.5285848611243131e+02 -1.2910298326427261e+02 -1.8526958855531907e+02
33 2.0676324457133298e+01 3.7958042970093453e+02 -3.0330268376879861e+01
34 -1.8482802426276322e+02 -8.4860106696650362e+01 -1.0335087798868081e+02
35 -4.3757312673305961e+01 1.3332543035332109e+00 3.2176626618113424e+01
36 6.0396434382165080e+02 6.3211513244050911e+02 -1.5608509994293938e+01
37 -1.7702865323607540e+02 -3.4710307878941217e+02 2.0756937792988572e+02
38 -1.5990155316495603e+02 3.4380405811165133e+01 -1.1348496857139023e+02
39 1.2481655186335834e+02 3.1838210934905270e+01 2.4138399128801109e+02
40 -3.3940174784427825e+02 -5.2071078889465889e+02 -3.2710078405858489e+01
41 1.5894692394219231e+01 -2.5287374067694170e+01 -6.0953115361932838e+01
42 -3.5153052244718293e+02 1.0102830549812477e+02 1.0056790310062641e+02
43 1.8327499597791055e+02 -1.7817142708111650e+01 3.5817319257754178e+01
44 -1.7148210647983669e+02 6.5813679084638309e+01 -3.9042611994879181e+01
45 6.8003425377666687e+01 -5.2977048819501960e+01 -1.1277968937633442e+02
46 -1.9814362259114762e+02 3.1898369061349177e+02 -1.7124898143652061e+02
47 2.3513270166768126e+02 1.7331295501003885e+02 -4.6450664399000594e+01
48 -7.0870567240296412e+00 -2.1510840134220808e+02 2.8256287551251631e+02
49 2.4924760680789768e+02 -2.5986199354026756e+01 -1.9539743684221278e+02
50 9.0194077117530043e+01 2.6674400385736777e+02 4.8189887304663067e+01
51 2.7001321252850289e+02 -2.5024728349358162e+02 3.3082537396992757e+02
52 2.6774804404985821e+02 -1.3486815275053038e+02 -1.0995893066873343e+02
53 -3.0038420314626603e+02 1.7427256870890602e+02 -2.8369883331393498e+02
54 -1.8044337650670002e+02 3.2006027628882646e+02 -2.1986948976707882e+02
55 -6.7001753892442011e+01 2.8430150309051572e+02 -1.8265115796763561e+02
56 -9.3985837397072532e+02 7.6632225180339810e+02 -4.5884355139046016e+02
57 -2.7678338148623979e+01 -1.7258885892537234e+02 -1.6210010817478292e+02
58 7.1048197789438450e+02 -8.0911013609888585e+02 4.6702832864248001e+02
59 1.5682431931196510e+02 5.9896412584257810e+01 1.2646734132724080e+02
60 9.4082766259421007e+01 -1.1751801568433156e+02 -2.9921033400739130e+01
61 -4.8935117837153584e+01 1.6627961752299834e+02 6.7603012413403007e+01
62 1.6622090697397982e+02 7.3539705289790803e+01 2.2199414281313432e+02
63 4.6500905620167821e+00 -3.5581268146467818e+02 -3.8945035187443878e+01
64 -2.0020316331354053e+02 -1.1222336846987974e+02 3.0276528613232387e+02
...

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

@ -0,0 +1,155 @@
---
lammps_version: 21 Aug 2020
date_generated: Sun Aug 23 06:09:41 202
epsilon: 1e-14
prerequisites: ! |
pair edip/multi
pre_commands: ! |
variable newton_pair delete
variable newton_pair index on
post_commands: ! ""
input_file: in.manybody
pair_style: edip/multi
pair_coeff: ! |
* * SiC.edip Si Si Si Si C C C C
extract: ! ""
natoms: 64
init_vdwl: -163.900683723295
init_coul: 0
init_stress: ! |-
-5.8957511455858798e+02 -5.9358556599643998e+02 -6.0582715425756260e+02 -7.7461856998816359e-01 -3.5449708810943299e+01 6.0358873009680941e+01
init_forces: ! |2
1 -7.9720954600883509e+00 -2.7443043019140072e+00 -3.7898153678206477e+00
2 7.3657265099902904e+00 -8.2699856903420184e+00 3.7604539795584007e+00
3 1.0266929794274970e+00 2.0787411572183236e+00 -3.3882118735798477e+00
4 3.1972489785773055e+00 -3.6927833125396248e+00 8.4914409163883278e+00
5 4.7271122271418191e+00 5.7491851927781035e+00 7.4303926907499536e+00
6 3.6156928779498418e+00 -6.0641160329481725e+00 -2.5348830542165768e-01
7 -8.9012641510650292e-01 -2.1770454872499743e+00 -8.1327808764159517e+00
8 -1.6318743887629599e+00 4.4959022876753352e-01 -1.1919551349472504e+00
9 -9.5049380363676796e+00 2.4781874821801644e+00 4.2554362346783465e+00
10 -5.8488977839208536e+00 1.3464971929942933e+00 6.2315565042021670e-01
11 -2.8266324504337037e-01 4.9379806753468145e+00 4.8256534062590113e+00
12 6.9599583199610269e+00 -5.3654440628346247e+00 -3.9701146377518990e+00
13 -1.8279129814874646e+00 -6.4200181385455792e+00 -1.0467232315715378e+00
14 4.2123960424202478e+00 -6.8377587814630458e-01 -5.7003283130929034e+00
15 1.7533586458357520e+00 -6.3702276984366524e-01 -7.3838611885426726e+00
16 -4.2146229883694417e+00 5.6045564548817008e+00 1.2682964360370639e+00
17 5.8422808333943230e+00 9.4536693589779119e-01 5.6658882680856291e+00
18 -5.5480996277543193e+00 -4.5745457829203415e+00 -2.7112035505062293e+00
19 1.8061157974697941e+00 -2.1239612489898110e+00 -3.1262496697297912e+00
20 6.4447770734076357e+00 6.7057257360540112e-01 1.3408179811545717e+00
21 -4.3563242620806104e+00 -5.6570331930166482e+00 4.2832684073238454e+00
22 6.7192143091442214e+00 4.3975714294803243e+00 -5.5484885448734200e+00
23 3.1964047521293288e+00 -9.3015827717783921e+00 3.9019556610859391e-01
24 1.7294581787339940e+00 4.6727325859355560e+00 1.6925017110958711e+00
25 -5.1705512011523673e+00 -3.4270872176338343e+00 -6.1116334670146646e+00
26 -4.1555710343393601e-02 1.5539305449756338e-01 -7.1801161175510408e+00
27 -5.6879579100703415e-01 -2.7115740492341320e+00 -2.1546097203970591e+00
28 -5.8996406933761270e+00 -3.1957011465886334e+00 -1.4351290292667596e+00
29 5.0840930908270998e+00 4.3172175535143626e+00 1.4900638977383429e+00
30 9.4243897386053614e+00 -4.2545547051100536e+00 4.3153296739403757e+00
31 8.9767308874058500e+00 -2.7032103090598563e+00 -2.3829792220077484e-01
32 1.1076816981834096e+01 1.1822595580047097e+00 -1.6210167605090806e+00
33 -8.5197758328825071e+00 -4.3251416435372372e+00 2.7495970600842861e+00
34 -2.2304974981417978e+00 2.2212480100524994e+00 -7.4354932355547589e+00
35 -4.0862301535250829e+00 -5.9531451033427727e+00 -3.8496506799546211e+00
36 -1.1237623478415975e+00 1.1111125503168960e+01 -2.8748404929431026e-01
37 1.0826894102834936e+00 -2.3319475694386647e+00 8.4628400620077731e+00
38 1.5220915530256165e+00 7.5733417268826528e+00 -3.3374897417296632e+00
39 3.8812728519211595e+00 -1.6113012615218625e+00 1.0510530548688582e+01
40 -4.6066265560482238e+00 -1.0688165992006031e+00 -6.0721890853952880e+00
41 1.8328443975893682e-01 1.1999398727355213e+00 1.1062905763894223e+01
42 9.2830903177426141e+00 -1.1854755437923470e+00 -2.3812579810238361e+00
43 8.6757157158971765e-01 7.3894893309461853e+00 1.0813320810122591e+00
44 -1.6117070471574793e+00 3.2957578500740827e+00 1.0513256330207277e+01
45 -5.2847889805099602e+00 3.2612062921402085e+00 -3.6739048921305235e+00
46 -6.8420666221266941e+00 4.3665689144836026e+00 4.0499715356875909e-01
47 -9.4783488052126286e-01 -1.5529866105355297e+00 6.1209777561333309e+00
48 -7.1147299789089669e+00 -7.7760373309469042e+00 5.4111012256001194e+00
49 -4.5982295951298022e+00 8.4369057354209218e+00 -4.4237926167316886e+00
50 3.1932934978530096e+00 -3.9650084384393192e+00 1.9711880074915105e+00
51 -9.5128988310577078e+00 -4.1169312308703025e+00 -2.8208407927314023e+00
52 -2.9031067143104317e-01 2.3027947072632950e+00 1.3197056358302861e+00
53 8.6354030433310958e-01 -9.7478812849784968e-01 8.4161947477492927e+00
54 -1.6839359865178911e+00 3.2335760630670598e+00 -7.0357694983289258e+00
55 8.9342240483548654e+00 1.5231082081942779e+00 7.9737509193761846e-01
56 2.1403498222013728e+00 2.7644610601371502e+00 3.7892370857856728e+00
57 -3.1710655297771875e+00 9.0952874515655004e+00 3.2918199860840618e+00
58 -1.1413333552881719e+01 8.4034686269423575e-01 2.1398760593888708e+00
59 2.6165804986504817e+00 4.1965373041381309e+00 -6.9628700253242997e+00
60 -5.3056148062838329e+00 8.9070806252638874e+00 -4.5217170782268026e+00
61 -1.9159239591826327e+00 -1.2586655702861405e+01 4.3642342580983762e-02
62 4.2423023573252649e+00 -4.2437011984036177e+00 3.6301121042163134e+00
63 -1.9168909212115635e+00 1.8588573169033795e-01 -5.3807119221021207e+00
64 3.9655634387022887e+00 4.8051691350629415e+00 -8.3823885520783463e+00
run_vdwl: -177.241652310606
run_coul: 0
run_stress: ! |-
-5.5866961119628104e+02 -5.6202637175532345e+02 -5.7347040775767402e+02 1.3878175425837171e+01 -1.9305399809564843e+01 5.4211771437966604e+01
run_forces: ! |2
1 -7.8387022703049851e+00 -2.9585167295836121e+00 -4.6754986144049306e+00
2 6.0367774056712973e+00 -9.7173514262745577e+00 3.8697017382924015e+00
3 1.5751655157247322e+00 1.7423739582558442e+00 -3.3243078127399981e+00
4 3.7022861428082381e+00 -2.9291509393999022e+00 7.5380469096162770e+00
5 4.1441250392040452e+00 6.0443728854185395e+00 8.2208849141316627e+00
6 1.6991958371049005e+00 -8.6496644531516740e+00 2.7114613872997548e+00
7 -1.3260420454342148e+00 -1.1021183095268512e+00 -9.0587143427625971e+00
8 -5.5725496916995620e-01 1.1622161953938059e+00 -1.8918937564479514e+00
9 -9.3547078569587363e+00 2.2842290770944356e+00 3.2286948943570244e+00
10 -5.4738752237470836e+00 1.1936591337323426e+00 1.1987889597517634e+00
11 1.3567320809931942e+00 6.7213983461535909e+00 3.5630238054663717e+00
12 6.7316278552165940e+00 -4.9573761860282897e+00 -3.5637171914978896e+00
13 -1.0486681441869692e+00 -5.8232551950590894e+00 -3.8676996612392978e-01
14 3.6204595613356876e+00 -9.5681481476542052e-01 -5.4616823079877523e+00
15 2.2092898286783234e+00 -2.2729008002360107e-01 -8.2388442502544592e+00
16 -3.8633983114379036e+00 5.3191731093778012e+00 5.2632812017355479e-01
17 4.6665446754641451e+00 1.4630613521690445e+00 6.4921685288797226e+00
18 -6.4815120468127141e+00 -5.4098935027308457e+00 -2.4015644500186233e+00
19 3.8026928430504747e+00 9.6059180100111063e-01 -5.7038392844807291e+00
20 6.3585113010273027e+00 4.3224814252805355e-01 1.1197151255900688e+00
21 -3.9151976708442797e+00 -6.1459550190965331e+00 3.6492478134862139e+00
22 7.1431912090569405e+00 4.9409705890816458e+00 -4.3383034124427278e+00
23 3.6679360759593953e+00 -8.5256610541702731e+00 1.0719818001986527e+00
24 2.2905627711249821e-02 5.7462741242460122e+00 8.3775343345666853e-01
25 -5.4142490988930012e+00 -4.3704752376928937e+00 -4.8597978205797521e+00
26 3.5478038320485097e+00 -3.4130949506585546e+00 -7.3160228108637071e+00
27 -1.5811731993594662e+00 -3.8840101840234360e+00 -2.8967259897753204e+00
28 -5.1068293467174239e+00 -2.8991633455536507e+00 -1.2814908941693006e+00
29 2.1123438878160199e+00 6.3237023155411736e+00 3.2181118606237495e+00
30 7.5931250132459667e+00 -5.0819920641022192e+00 5.3033711857717227e+00
31 1.0062489439367361e+01 -2.4402461935218056e-01 -3.1713506822712401e-01
32 9.9962697395325790e+00 9.4004322837018250e-01 -1.5606271556583589e+00
33 -8.4100285720687999e+00 -3.8502767220494118e+00 2.2240996364252714e+00
34 -7.8253849439331358e-01 2.3093529175382224e+00 -1.2182248602601256e+01
35 -3.8672669011162024e+00 -5.6452417323964603e+00 -2.6575986753614869e+00
36 -1.8730113273474853e+00 1.0020962156419264e+01 -1.0526908027819202e+00
37 -1.9651884930333763e+00 3.2467452745523495e-01 9.9077979305551569e+00
38 3.7059221755897704e+00 8.6241522136862834e+00 -5.4580369625019607e+00
39 3.6639476500828310e+00 -1.7763809324112063e+00 1.0384020265413113e+01
40 -7.0571253507825471e+00 -1.7580483161363969e+00 -3.9400169429595748e+00
41 -1.3660269831205065e+00 -1.4132042410641552e+00 1.2723832371391305e+01
42 9.4144613909205628e+00 -2.0570028400934648e+00 -1.6878995801232151e+00
43 7.0943877553064061e-01 7.7396990397174861e+00 2.6981742125402286e-01
44 -1.9527522122609797e+00 2.6287450794328033e+00 1.0213707649898682e+01
45 -3.7258142566229866e+00 3.4202950016110236e+00 -3.1669835238319974e+00
46 -6.1285702214107172e+00 4.6738717324685624e+00 5.3080295239515973e-01
47 -1.6410269000510276e+00 -2.5225526655635666e+00 7.0460456394918083e+00
48 -5.1895516073479540e+00 -8.7938891636343932e+00 6.9602072549934855e+00
49 -4.2253652841209801e+00 7.3190814799653001e+00 -3.9882908537574626e+00
50 3.7239296036560732e+00 -2.5030136708230355e+00 2.4794497205784318e+00
51 -1.0989165826505907e+01 -5.1741030090317430e+00 -1.0560556311543812e+00
52 -2.1226596483520344e+00 7.5068705318867590e-01 -1.1681491771381285e+00
53 9.0689073791619157e-01 -1.2417894761169748e+00 8.8948857886902317e+00
54 -2.4975897277210977e+00 1.8000986772051912e+00 -7.7316695093497980e+00
55 7.8385850589926926e+00 1.9344070667390327e+00 7.5869879147580632e-01
56 5.9131419320986796e+00 5.8984793095742516e+00 3.6507383942174538e+00
57 -5.4223631083583923e-01 1.0621127278677964e+01 1.0685466782549997e+00
58 -1.0497593842930605e+01 7.2807301019478754e-01 2.2078467061761184e+00
59 2.5201671085800639e+00 3.2591130927743999e+00 -5.9054362566389100e+00
60 -5.0276266206989062e+00 7.7967165409544910e+00 -4.3470166793821141e+00
61 -2.5885364100234600e+00 -1.1663466602879799e+01 -9.5624864458484793e-01
62 3.6054739410819345e+00 -4.3307936809387879e+00 3.5663088631979334e+00
63 -1.7438161212371046e+00 -6.8247353491645679e-02 -5.2170145750595598e+00
64 4.1036700103821602e+00 4.9699680818580685e+00 -7.6437949958428302e+00
...