Merge branch 'master' into tokenizer
This commit is contained in:
Richard Berger
@ -8,7 +8,12 @@ endif()
|
||||
set(TEST_INPUT_FOLDER ${CMAKE_CURRENT_SOURCE_DIR}/tests)
|
||||
add_library(style_tests STATIC yaml_writer.cpp error_stats.cpp test_config_reader.cpp test_main.cpp)
|
||||
target_compile_definitions(style_tests PRIVATE TEST_INPUT_FOLDER=${TEST_INPUT_FOLDER})
|
||||
target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock MPI::MPI_CXX Yaml::Yaml)
|
||||
target_link_libraries(style_tests PUBLIC GTest::GTest GTest::GMock Yaml::Yaml)
|
||||
if(BUILD_MPI)
|
||||
target_link_libraries(style_tests PUBLIC MPI::MPI_CXX)
|
||||
else()
|
||||
target_link_libraries(style_tests PUBLIC mpi_stubs)
|
||||
endif()
|
||||
|
||||
# pair style tester
|
||||
add_executable(pair_style pair_style.cpp)
|
||||
|
||||
@ -771,7 +771,6 @@ TEST(BondStyle, single) {
|
||||
}
|
||||
|
||||
// gather some information and skip if unsupported
|
||||
int ntypes = lmp->atom->ntypes;
|
||||
int nbondtypes = lmp->atom->nbondtypes;
|
||||
int molecular = lmp->atom->molecular;
|
||||
if (molecular != 1) {
|
||||
|
||||
@ -833,8 +833,16 @@ TEST(PairStyle, intel) {
|
||||
GTEST_SKIP();
|
||||
}
|
||||
|
||||
if (test_config.pair_style == "rebo") {
|
||||
if (!verbose) ::testing::internal::CaptureStdout();
|
||||
cleanup_lammps(lmp,test_config);
|
||||
if (!verbose) ::testing::internal::GetCapturedStdout();
|
||||
std::cerr << "Skipping pair style rebo/intel\n";
|
||||
GTEST_SKIP();
|
||||
}
|
||||
|
||||
// relax error a bit for USER-INTEL package
|
||||
double epsilon = 5.0*test_config.epsilon;
|
||||
double epsilon = 7.5*test_config.epsilon;
|
||||
|
||||
// we need to relax the epsilon a LOT for tests using long-range
|
||||
// coulomb with tabulation. seems more like mixed precision or a bug
|
||||
@ -916,6 +924,11 @@ TEST(PairStyle, intel) {
|
||||
double energy = lmp->modify->compute[id]->compute_scalar();
|
||||
EXPECT_FP_LE_WITH_EPS(pair->eng_vdwl, test_config.run_vdwl, epsilon);
|
||||
EXPECT_FP_LE_WITH_EPS(pair->eng_coul, test_config.run_coul, epsilon);
|
||||
|
||||
// rebo family of pair styles will have a large error in per-atom energy for USER-INTEL
|
||||
if (test_config.pair_style.find("rebo") != std::string::npos)
|
||||
epsilon *= 100000.0;
|
||||
|
||||
EXPECT_FP_LE_WITH_EPS((pair->eng_vdwl+pair->eng_coul),energy, epsilon);
|
||||
if (print_stats)
|
||||
std::cerr << "run_energy stats:" << stats << std::endl;
|
||||
|
||||
115
unittest/force-styles/tests/data.airebo
Normal file
115
unittest/force-styles/tests/data.airebo
Normal file
@ -0,0 +1,115 @@
|
||||
LAMMPS data file via write_data, version 5 May 2020, timestep = 100
|
||||
|
||||
48 atoms
|
||||
2 atom types
|
||||
|
||||
-2.4861156578082535e+00 8.9861156578082539e+00 xlo xhi
|
||||
-2.4819903352214698e+00 8.9819903352214627e+00 ylo yhi
|
||||
-4.3054203125591495e-02 5.1588542031255695e+00 zlo zhi
|
||||
|
||||
Masses
|
||||
|
||||
1 12.01
|
||||
2 1.00794
|
||||
|
||||
Atoms # atomic
|
||||
|
||||
1 1 -2.4341520800875485e-01 -1.7599524940425884e-01 1.7253026363065874e-02 0 0 0
|
||||
2 2 6.2959178506621150e-01 -8.1199640633841275e-01 5.0650728892557169e+00 0 0 -1
|
||||
3 2 -1.1121054450754664e+00 -8.3279707540106163e-01 7.2096452612715661e-02 0 0 0
|
||||
4 1 -7.5984840129235773e-02 5.7591620256483522e-01 1.3343679301805187e+00 0 0 0
|
||||
5 2 8.5789395758423881e-01 1.1360995499761726e+00 1.3392878065261780e+00 0 0 0
|
||||
6 2 -8.9514139407768334e-01 1.2810979866887890e+00 1.4672917222565367e+00 0 0 0
|
||||
7 1 -7.8922730413067493e-02 -4.7479369963754220e-01 2.5185123359600543e+00 0 0 0
|
||||
8 2 6.9190595505201324e-01 -1.2323705910769223e+00 2.4967645244437549e+00 0 0 0
|
||||
9 2 -1.0542989182028326e+00 -8.6670850317437531e-01 2.7742498749957547e+00 0 0 0
|
||||
10 1 -3.9293923764317451e-01 7.9768136737711803e-01 4.0780146018561370e+00 0 0 0
|
||||
11 2 2.6489159244845972e-01 6.3268071552307958e-01 3.1065632452221319e+00 0 0 0
|
||||
12 2 -1.1276632977587033e+00 1.6002955633500584e+00 4.0362106311025991e+00 0 0 0
|
||||
25 1 2.8193998846172103e-01 4.9716388907291211e+00 1.2606338151319968e-01 0 0 0
|
||||
26 2 6.3688650225373622e-01 3.9416691414211957e+00 8.4663335521264788e-02 0 0 0
|
||||
27 2 -2.0208077533780515e+00 2.5949325118859128e+00 5.0202232238943560e+00 0 0 -1
|
||||
28 1 -7.4168338315013638e-01 5.2218024150822453e+00 1.2248307190256451e+00 0 0 0
|
||||
29 2 -4.8179493715117638e-01 6.1236479529318952e+00 1.7794910195025608e+00 0 0 0
|
||||
30 2 -1.7176232502059992e+00 5.3891340038772491e+00 7.6757849370604592e-01 0 0 0
|
||||
31 1 -8.2930357027190393e-01 4.0508256977629209e+00 2.1889173835557001e+00 0 0 0
|
||||
32 2 6.0059642714797988e-02 3.5652543084424897e+00 2.5883670569486474e+00 0 0 0
|
||||
33 2 -1.7771933013123182e+00 3.7284700023378750e+00 2.6194240236976913e+00 0 0 0
|
||||
34 1 7.0934043141810477e-01 5.8634734699961584e+00 4.4708075530959954e+00 0 0 0
|
||||
35 2 1.4298800972607446e+00 5.6733729534659272e+00 3.6739058245879264e+00 0 0 0
|
||||
36 2 3.8569508794682422e-01 6.9038536556618695e+00 4.4511164881858134e+00 0 0 0
|
||||
13 1 5.3833228071964809e+00 -7.9766421392727882e-01 4.9067271264856016e+00 0 0 -1
|
||||
14 2 6.1381564762115239e+00 -7.8202480607143987e-01 4.9424348568586329e-01 0 0 0
|
||||
15 2 4.9519600117886347e+00 -1.7940020475946012e+00 4.8110945764576156e+00 0 0 -1
|
||||
16 1 4.2645777622126220e+00 1.3426567813575572e+00 1.9093414401493067e+00 0 0 0
|
||||
17 2 5.2992823900063506e+00 1.6374691057747635e+00 1.7460953493055651e+00 0 0 0
|
||||
18 2 3.5099850408886284e+00 1.8099079050100266e+00 1.2774250930764246e+00 0 0 0
|
||||
19 1 3.8688841475335543e+00 2.3194408557219204e-01 2.9625536035071800e+00 0 0 0
|
||||
20 2 4.4341357385042519e+00 -7.1331393747926441e-01 2.5617272090593692e+00 0 0 0
|
||||
21 2 2.8376541614717623e+00 -2.2192921113968814e-01 2.5457530111814437e+00 0 0 0
|
||||
22 1 5.0378949110324136e+00 2.3252709541752614e-01 4.1826607654379533e+00 0 0 0
|
||||
23 2 5.4732646659003770e+00 1.2253893824970703e+00 4.3037885157885949e+00 0 0 0
|
||||
24 2 3.2481280364389118e+00 8.2567333665575415e-01 3.7760702420134979e+00 0 0 0
|
||||
37 1 4.1662535153421656e+00 4.5773898294151056e+00 -1.0050993206243145e-02 0 0 0
|
||||
38 2 4.9392137394956936e+00 3.8125893258627546e+00 5.2693482707363397e-02 0 0 0
|
||||
39 2 3.1995812686514005e+00 4.0802938177597321e+00 5.1370804386657056e+00 0 0 -1
|
||||
40 1 4.2110798207275053e+00 5.4794783309775354e+00 1.2640511411782265e+00 0 0 0
|
||||
41 2 5.1714048300399131e+00 5.9965367483183840e+00 1.2752754545998148e+00 0 0 0
|
||||
42 2 3.4278850616533649e+00 6.2349719582368124e+00 1.1809837259994789e+00 0 0 0
|
||||
43 1 4.0344354881156264e+00 4.7341737056781810e+00 2.5920156833691146e+00 0 0 0
|
||||
44 2 5.9018244698732047e+00 2.9062392498170997e+00 2.6599377379111933e+00 0 0 0
|
||||
45 2 3.3647742541156997e+00 3.8770609870643540e+00 2.6263801261664406e+00 0 0 0
|
||||
46 1 4.3864129291324065e+00 5.4385557345189968e+00 3.9068248851528278e+00 0 0 0
|
||||
47 2 5.4322503572891048e+00 5.7470767535646932e+00 3.8793919420623091e+00 0 0 0
|
||||
48 2 3.7782712922559569e+00 6.3393431995123084e+00 3.9888830689083061e+00 0 0 0
|
||||
|
||||
Velocities
|
||||
|
||||
1 -1.0894444084053871e+00 1.2179758936956877e+00 1.1079806495668135e-01
|
||||
2 1.6877845887054355e+00 1.3056535723402372e+00 2.6561381291171191e+00
|
||||
3 -3.1125663897940310e+00 1.6529463325047355e+00 -4.0034715419532665e+00
|
||||
4 -1.1557050859943641e+00 -1.1836562561048363e+00 -1.2552320014721685e+00
|
||||
5 3.9983598869475645e+00 1.0340503455549954e+00 2.8100380170215185e+00
|
||||
6 5.1092451702327493e+00 -3.9141586462940986e-01 6.2633396565144273e-01
|
||||
7 1.0307982395927142e+00 -1.2606300928185629e-01 -2.8206938844989836e-02
|
||||
8 -6.1963844586525672e-02 1.5367728661944744e+00 -1.6165066090802973e+00
|
||||
9 5.9246559865739123e-01 1.7618681246069584e-01 -1.7712296302906054e+00
|
||||
10 2.2580329076027261e-02 -1.1064033888047093e+00 -8.4543250413064619e-01
|
||||
11 2.7527292315030985e+00 -8.4549696409899500e-01 -1.6649408346851993e+00
|
||||
12 2.2551594965037169e-01 4.0427187315766098e+00 -4.6646230929080152e+00
|
||||
25 -3.4216979727798102e-01 2.6515660067898694e-01 -4.1153207161407163e-01
|
||||
26 4.8780948317346393e+00 3.3594615440046387e+00 -1.7251088924872291e+00
|
||||
27 3.4230423525981633e+00 5.7326721971736438e-01 4.1159603478846511e+00
|
||||
28 -1.2430127296124194e+00 8.4712600153098727e-01 -1.4444463305442226e-02
|
||||
29 -4.7244436356582273e+00 4.8891316822495341e+00 -2.3254053488248032e+00
|
||||
30 -4.7413901140247372e+00 5.3815030555326331e+00 -1.0828996770519246e+00
|
||||
31 -6.2008075007494567e-01 9.1617269551362390e-01 2.3142026319364109e-01
|
||||
32 4.2266796565992841e+00 2.5453270169936268e+00 -4.8321190043502371e-01
|
||||
33 -4.6135662901311782e+00 -1.9728957639302671e+00 -3.0374188716470223e+00
|
||||
34 4.0114701075701914e-01 1.4151504196514619e-01 1.4817950597700830e-01
|
||||
35 4.1358822022551971e+00 -1.8243773216029848e+00 -7.2472363609030288e-01
|
||||
36 4.6340930144944625e+00 2.4576344600576472e+00 5.0626747539766868e+00
|
||||
13 1.8278069366103494e-01 5.2342341602105624e-01 -6.0423794796060226e-01
|
||||
14 4.9390070605030276e+00 2.1021116363725221e+00 2.0486606910290217e-01
|
||||
15 -4.9993254261382736e-01 -4.6980992366373302e+00 2.8677140594068162e+00
|
||||
16 7.8343591908967891e-01 -3.3780594158195848e-01 1.4671535586247206e+00
|
||||
17 -1.8418238503512363e+00 2.9037305513734619e+00 -4.4823250896128389e-02
|
||||
18 -1.8876740682082613e+00 3.6977793758646254e+00 -7.1976453348094083e-01
|
||||
19 1.1160256125335217e+00 -3.8469582576856409e-01 1.3566081850646794e-01
|
||||
20 -3.5794369426869292e+00 -4.2485734281342564e+00 2.5679481394581951e+00
|
||||
21 4.6400734263468575e+00 -2.7006328994236486e+00 2.5920610885986042e+00
|
||||
22 -5.2238413509963677e-01 -9.9964685063253012e-01 -4.9342929458022622e-01
|
||||
23 -1.8036726500469569e+00 -4.8244704690808271e-01 2.8954691667568189e+00
|
||||
24 3.8243074390853242e+00 2.8226264709240891e+00 -4.5665850315188749e-03
|
||||
37 1.0560596585528772e+00 -1.0741413123517354e+00 -4.6177958544062769e-01
|
||||
38 -4.3048610332410373e+00 -2.0121669185838891e+00 2.6598958497710523e+00
|
||||
39 -3.3591849767473567e+00 -9.6050957527058711e-01 -9.0169345872103590e-01
|
||||
40 1.9193383706614244e-02 1.3336541742820790e-01 9.3466008986781524e-01
|
||||
41 3.4751244640977843e+00 -1.1523945163243521e+00 -2.9448921878292245e+00
|
||||
42 2.7087738982055294e+00 9.4561842351091427e-02 8.1539452331144333e-02
|
||||
43 -4.8968596347171067e-01 5.9091455453317410e-01 1.0488500207673568e+00
|
||||
44 2.6912081704725952e+00 7.4631405042237164e-01 -4.0069184028303733e+00
|
||||
45 1.0744157293309868e+00 -4.6574530734219959e+00 -8.5404163785692366e-01
|
||||
46 -6.2272628902830041e-01 -6.8959866091615207e-01 2.0230104819190772e-01
|
||||
47 -4.9707138179571322e+00 -2.4357921349417890e+00 5.0196115666859775e+00
|
||||
48 -1.9619565986884380e+00 2.1496720750712592e+00 -3.5468158775431577e+00
|
||||
16
unittest/force-styles/tests/in.airebo
Normal file
16
unittest/force-styles/tests/in.airebo
Normal file
@ -0,0 +1,16 @@
|
||||
variable newton_pair index on
|
||||
variable newton_bond index on
|
||||
variable units index metal
|
||||
variable input_dir index .
|
||||
variable data_file index ${input_dir}/data.airebo
|
||||
variable pair_style index 'zero 8.0'
|
||||
|
||||
atom_style atomic
|
||||
atom_modify map array
|
||||
neigh_modify delay 2 every 2 check no
|
||||
timestep 0.0005
|
||||
units ${units}
|
||||
newton ${newton_pair} ${newton_bond}
|
||||
|
||||
pair_style ${pair_style}
|
||||
read_data ${data_file}
|
||||
123
unittest/force-styles/tests/manybody-pair-airebo.yaml
Normal file
123
unittest/force-styles/tests/manybody-pair-airebo.yaml
Normal file
@ -0,0 +1,123 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 16:13:46 202
|
||||
epsilon: 1e-7
|
||||
prerequisites: ! |
|
||||
pair airebo
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.airebo
|
||||
pair_style: airebo 3.0 1 1
|
||||
pair_coeff: ! |
|
||||
* * CH.airebo C H
|
||||
extract: ! ""
|
||||
natoms: 48
|
||||
init_vdwl: -184.951215338583
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
9.0890487540552234e-02 5.6086429553227568e-01 2.1197563114732207e-01 1.4104429996380902e-01 1.4152302642812123e-01 9.2650318538687204e-01
|
||||
init_forces: ! |2
|
||||
1 8.0445098702263997e-03 8.8637342321642477e-03 7.9370914431606456e-03
|
||||
2 7.3942077145426480e-04 -1.5836483503449159e-02 1.4455583179877503e-02
|
||||
3 -1.8733284429445950e-02 3.0633584100819723e-02 -4.8704635212019239e-03
|
||||
4 5.5107808376383179e-03 -9.3517479290550678e-03 5.4116855126747517e-05
|
||||
5 1.7335625961861563e-02 -1.3790958304619322e-02 1.7759552343702956e-02
|
||||
6 -2.0462842106868809e-03 -1.2419421765559397e-02 1.0506397047082559e-02
|
||||
7 -1.5825368937762482e-01 -4.7929841314322691e-01 -2.7555752286490282e-01
|
||||
8 7.2556741066172872e-03 -6.2665679124310524e-03 -1.3275912983560631e-02
|
||||
9 -1.9888402254035150e-02 -2.4174414683628364e-02 -3.3455936336250644e-02
|
||||
10 2.7135056702712605e-02 3.5419388439985759e-02 3.6881290892835900e-02
|
||||
11 5.2786515239602615e-02 4.5232747763254749e-01 2.0143778501318141e-01
|
||||
12 -1.3587311593963690e-02 5.2747472177613443e-03 7.8730106343171277e-02
|
||||
25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02
|
||||
26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02
|
||||
27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02
|
||||
28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02
|
||||
29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02
|
||||
30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02
|
||||
31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02
|
||||
32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02
|
||||
33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02
|
||||
34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02
|
||||
35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02
|
||||
36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02
|
||||
13 -1.2507751483945622e-02 -1.6077922930149865e-02 -4.0766638666415417e-02
|
||||
14 -1.8541175418693236e-02 2.8024212503724114e-02 -5.4408810588732683e-02
|
||||
15 1.4778056088016463e-02 -3.4284884444071559e-02 -2.6926360961490533e-02
|
||||
16 1.1682520558454540e-02 -3.4803375161147959e-03 3.7313458006501619e-02
|
||||
17 1.4492245755486710e-02 -1.3845110766828260e-02 1.6103567776786176e-02
|
||||
18 -7.1763609843851842e-03 -3.0161738206889381e-02 4.9477423111201957e-02
|
||||
19 1.3278263169619262e-02 -2.1923284934318751e-03 9.8503521559582616e-03
|
||||
20 3.6694164712439539e-02 -3.0742875397548356e-03 3.6928879888744472e-02
|
||||
21 1.0532660003247417e-02 -2.8766223079886910e-02 2.7300164664698715e-02
|
||||
22 -1.9759228194633697e-03 2.1833972167343554e-03 -1.9189541028449969e-02
|
||||
23 -6.0033660801034859e-03 4.6415206482854797e-03 -1.2173650358869588e-02
|
||||
24 1.8289297203356290e-02 3.2292794912946468e-02 -3.1779548830552028e-02
|
||||
37 -5.3749623436340540e-03 2.9367809115355761e-03 1.1488795653112617e-04
|
||||
38 3.0850541467722834e-03 -4.0744480202252169e-03 -1.6187312210134541e-02
|
||||
39 -2.0711633525865154e-02 9.9351890468012821e-03 6.1417342933701461e-03
|
||||
40 1.1118517806702732e-02 1.8481525198274576e-03 4.1777838880835427e-04
|
||||
41 3.1170233998653759e-02 -1.5448707079099688e-02 -1.1973868526731797e-02
|
||||
42 3.3575265992803185e-03 4.8849463883252463e-03 1.6770888985230834e-03
|
||||
43 5.5073880031353672e-03 2.8635891324946736e-02 6.2957963487790831e-03
|
||||
44 5.2278697709017604e-03 -5.9205396052392717e-03 -1.1641028263524280e-02
|
||||
45 8.2446804237109976e-03 2.2000009725752060e-02 8.2390814628951456e-07
|
||||
46 -6.4059561000704031e-04 1.5796469864722801e-02 8.7781880557686095e-03
|
||||
47 1.5239882999050557e-02 -3.1268760745643753e-03 1.8994686979097005e-02
|
||||
48 9.4124555469617685e-04 2.8313380234794853e-02 1.4160015571855478e-02
|
||||
run_vdwl: -184.686733268654
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-8.3410051971885424e-01 1.3625323642932721e+00 4.1461501508495013e+00 8.6688227256219996e-01 1.5565717748380517e-01 1.4790555833058188e+00
|
||||
run_forces: ! |2
|
||||
1 -2.7566525107809318e-02 -1.8961404924034975e-01 5.5232231950330789e-03
|
||||
2 -1.2758309231200282e-01 -1.9769482352839155e-02 -6.3019726921142868e-02
|
||||
3 7.6250703896397640e-02 -8.9398464495202608e-03 1.1147884265844542e-01
|
||||
4 2.3085246545061733e-01 3.1284937254363476e-01 -7.3585264863498745e-01
|
||||
5 -1.9144857312851615e-01 -1.2515355098923714e-01 -1.5959719844577522e-01
|
||||
6 -1.9647387066787372e-01 5.8583959861360932e-02 -5.5802890003857034e-02
|
||||
7 -7.4393491306453985e-01 -2.1031898155941424e+00 -1.3179845766973441e+00
|
||||
8 1.4451248841145776e-02 -7.5094603421028893e-03 5.1335942947151741e-03
|
||||
9 6.3511525939309199e-02 2.9090392490561837e-02 1.3303386864174215e-02
|
||||
10 -1.9672634807891523e-01 1.8083728118630801e-01 4.5651093638569429e-01
|
||||
11 8.4872388548445898e-01 1.9358940575890571e+00 1.7628952060030210e+00
|
||||
12 1.5987186106095264e-01 -9.8208391350393887e-02 1.2853301921141560e-02
|
||||
25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01
|
||||
26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02
|
||||
27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02
|
||||
28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01
|
||||
29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02
|
||||
30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02
|
||||
31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02
|
||||
32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02
|
||||
33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02
|
||||
34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01
|
||||
35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02
|
||||
36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01
|
||||
13 8.2379101312774386e-02 -3.7742159339381581e-01 7.7965598133185904e-02
|
||||
14 -1.5216836068437717e-01 2.2238518425134669e-02 -6.8256075141941222e-02
|
||||
15 1.3519830621083784e-01 1.8694222750179545e-01 -4.5760020752184015e-02
|
||||
16 -9.4122812277554868e-02 3.7460162964963219e-02 -1.8223514295685489e-01
|
||||
17 6.3613595149790536e-02 -3.9090346770006286e-02 3.5671486224074810e-02
|
||||
18 7.8916322295767963e-02 -1.2892708246196263e-01 1.4769704074590567e-01
|
||||
19 -8.3810673528647555e-03 -8.5441646265745450e-02 5.3647900953469149e-02
|
||||
20 -1.6539114897139909e-01 2.1397130301406403e-01 -1.0949816014942894e-02
|
||||
21 1.3818067438426573e-01 -6.8993959043769607e-02 -2.1299386806295124e-02
|
||||
22 -1.5856475763177083e-03 1.5748026932167003e-01 7.4938732730195579e-02
|
||||
23 3.9340145378663122e-02 -1.4061855355790968e-02 -9.4604853769769570e-02
|
||||
24 -4.0312184075427006e-02 1.5211975019366620e-02 2.0132865843451725e-02
|
||||
37 -5.7540799130195752e-01 5.0058614364608629e-02 1.7327763650198574e-01
|
||||
38 1.3880800864979662e-01 -1.1430713799896731e-02 -9.5273453741880343e-02
|
||||
39 1.3583699403986030e-01 7.1359222213997292e-02 3.6415542956628806e-02
|
||||
40 2.4826377557322687e-01 -8.7545078947765323e-02 -1.6810450734482277e-01
|
||||
41 -9.9940408667160155e-02 -4.7990932334050156e-02 9.9884783379563344e-02
|
||||
42 -5.1291223401165813e-02 4.7496283547191202e-02 -9.4577003424099033e-04
|
||||
43 3.2988332629179412e-02 -1.0775544344105276e-01 -1.4421909297187224e-01
|
||||
44 7.4156020575267502e-03 -1.6440936142548804e-03 -6.8207536960046720e-03
|
||||
45 6.0379992226191302e-02 1.2659562736103339e-01 2.3394684516017537e-02
|
||||
46 -9.9942524249085951e-02 1.1237800722245612e-01 1.0203699454103866e-01
|
||||
47 1.9442848972770918e-01 6.9497639530798572e-02 -1.3132256701126685e-01
|
||||
48 7.8378396725857863e-02 -1.1885470662272486e-01 1.3371799785827665e-01
|
||||
...
|
||||
123
unittest/force-styles/tests/manybody-pair-airebo_00.yaml
Normal file
123
unittest/force-styles/tests/manybody-pair-airebo_00.yaml
Normal file
@ -0,0 +1,123 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 16:28:51 202
|
||||
epsilon: 1e-07
|
||||
prerequisites: ! |
|
||||
pair airebo
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.airebo
|
||||
pair_style: airebo 3.0 0 0
|
||||
pair_coeff: ! |
|
||||
* * CH.airebo C H
|
||||
extract: ! ""
|
||||
natoms: 48
|
||||
init_vdwl: -184.961290756177
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-1.5991107880755417e-02 1.7140062289608402e+00 -1.0794915656416637e+00 4.8928377143354418e-01 1.4299757801250498e-01 9.1729270327881118e-01
|
||||
init_forces: ! |2
|
||||
1 1.3152583785902394e-01 4.8753765297722407e-02 -1.5563723988713196e-01
|
||||
2 -6.4677574125421855e-02 -3.6433365193474787e-02 -1.3515634466513748e-01
|
||||
3 1.6366540055346573e-03 1.6053102235330685e-02 -1.4025763253580847e-02
|
||||
4 -8.7465878593573243e-02 -4.5665446908147445e-02 6.9471852842624970e-02
|
||||
5 1.3196006750610195e-02 -8.8650251156534021e-03 4.7800865230702150e-02
|
||||
6 1.9299301808352459e-02 3.2589957088717370e-02 9.4282242729599730e-02
|
||||
7 -3.4087548212679419e-01 -1.2294752667452695e+00 -5.1904944997164693e-01
|
||||
8 6.0078617802455783e-02 2.0498628992936883e-02 -9.3398597244978704e-03
|
||||
9 1.2467192886648326e-02 3.8099500610843495e-02 1.4081370285705760e-01
|
||||
10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01
|
||||
11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01
|
||||
12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02
|
||||
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
|
||||
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
|
||||
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
|
||||
13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02
|
||||
14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02
|
||||
15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02
|
||||
16 7.3420523773577977e-03 3.7613136334306359e-02 -2.8703713987937803e-02
|
||||
17 1.5584476459449964e-02 9.8879114554081271e-03 5.0428356540854230e-02
|
||||
18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02
|
||||
19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02
|
||||
20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01
|
||||
22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03
|
||||
23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02
|
||||
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
|
||||
25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02
|
||||
26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02
|
||||
28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02
|
||||
29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02
|
||||
30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02
|
||||
31 3.4736314391823564e-02 1.0807969068365202e-01 1.4868993579665887e-01
|
||||
32 1.7988755611627966e-02 -3.0751094993370962e-02 -8.7482941885915211e-02
|
||||
33 -9.3425588225226341e-03 -2.1584491055374688e-02 -9.3877008553606200e-02
|
||||
34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02
|
||||
35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02
|
||||
36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02
|
||||
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
|
||||
37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04
|
||||
38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02
|
||||
40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02
|
||||
41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03
|
||||
42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02
|
||||
43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02
|
||||
45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02
|
||||
46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02
|
||||
47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02
|
||||
48 5.1056308529232042e-02 8.5470102504109025e-02 6.8395640494008869e-02
|
||||
run_vdwl: -185.084340567887
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-1.3323153386673774e+00 6.5009894327154760e-02 -1.7326291586383442e+00 4.9671868735735564e-01 2.8136179703319608e-02 5.7806981457586715e-01
|
||||
run_forces: ! |2
|
||||
1 6.8355528493844298e-02 -1.1944451443270802e-01 -4.4125204825235098e-01
|
||||
2 -1.2861924608968991e-01 -4.4137097431923344e-02 -1.2751824466012474e-01
|
||||
3 8.1494435661480014e-02 -3.6920590518428054e-03 1.0040642950505263e-01
|
||||
4 3.7527017608456914e-01 6.6940856681461991e-02 5.8019895967875557e-01
|
||||
5 -1.8393789675484831e-01 -1.5834568564675960e-01 -8.6224034419114470e-02
|
||||
6 -1.7282212455395130e-01 4.5083734857249647e-02 3.1197253351678889e-02
|
||||
7 -3.3619376905194437e-01 -5.8091977753188084e-01 -5.8107276386347717e-01
|
||||
8 1.0273233422549642e-01 -8.5412334130676976e-02 5.6323287362551079e-02
|
||||
9 -1.3215510856196822e-02 -3.8099218776399491e-02 2.0437541579240195e-01
|
||||
10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01
|
||||
11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01
|
||||
12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01
|
||||
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
|
||||
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
|
||||
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
|
||||
13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01
|
||||
14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02
|
||||
15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02
|
||||
16 -1.0852990429909931e-01 7.3201982309721483e-02 -2.4712787611616815e-01
|
||||
17 6.0229575881071917e-02 -1.8934283782071015e-02 6.7629621559359809e-02
|
||||
18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01
|
||||
19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02
|
||||
20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02
|
||||
22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02
|
||||
23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01
|
||||
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
|
||||
25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02
|
||||
26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02
|
||||
28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01
|
||||
29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03
|
||||
30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02
|
||||
31 3.1597012409922437e-02 1.8162006569087685e-01 8.0853434851491893e-02
|
||||
32 -1.5574245261504957e-01 -1.4903833490853655e-02 -5.9160677478346482e-02
|
||||
33 1.4736721012005907e-01 -3.2985065985107143e-02 -6.7005897560507538e-02
|
||||
34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02
|
||||
35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01
|
||||
36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01
|
||||
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
|
||||
37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01
|
||||
38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02
|
||||
40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01
|
||||
41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01
|
||||
42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02
|
||||
43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01
|
||||
45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03
|
||||
46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01
|
||||
47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01
|
||||
48 1.2011729494053558e-01 -1.3053139348677081e-01 1.5597458770641501e-01
|
||||
...
|
||||
123
unittest/force-styles/tests/manybody-pair-airebo_m.yaml
Normal file
123
unittest/force-styles/tests/manybody-pair-airebo_m.yaml
Normal file
@ -0,0 +1,123 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 16:26:25 202
|
||||
epsilon: 1e-07
|
||||
prerequisites: ! |
|
||||
pair airebo/morse
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.airebo
|
||||
pair_style: airebo/morse 3.0 1 1
|
||||
pair_coeff: ! |
|
||||
* * CH.airebo-m C H
|
||||
extract: ! ""
|
||||
natoms: 48
|
||||
init_vdwl: -184.906791169779
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-1.9905840837585734e-01 9.9992116160260081e-01 -8.7107008837839661e-01 3.8867690764878343e-01 1.6780936142412156e-01 1.2045504927890958e+00
|
||||
init_forces: ! |2
|
||||
1 -2.0517729766528860e-02 -1.4262995534169765e-02 -7.7963887627594861e-02
|
||||
2 -2.3292944549651143e-02 -6.7249828039017299e-03 -7.6793499917455169e-02
|
||||
3 -1.4092849573913088e-02 3.1805962926497053e-02 -3.4138357265727254e-02
|
||||
4 2.1899004604710474e-03 -4.1989704976489765e-03 6.0201335634925482e-03
|
||||
5 2.0241700654822448e-02 -1.5556027189412708e-02 2.6728671619349303e-02
|
||||
6 1.1456048207589772e-02 4.4358273015205740e-03 9.1675791034385529e-02
|
||||
7 -3.4229132775085536e-01 -1.1972452864837069e+00 -5.5203863487263571e-01
|
||||
8 5.6656469172808935e-02 2.2263235858918210e-02 -2.8744416882031344e-03
|
||||
9 7.0652957250645796e-03 1.2292922029980341e-03 6.8027547762351426e-02
|
||||
10 1.6474826872584381e-02 5.1697228896774222e-02 -4.6429635472860976e-02
|
||||
11 2.7359825402660776e-01 1.1591131630022211e+00 5.7604317521182036e-01
|
||||
12 -1.6966183404425326e-02 2.0005776678633208e-02 7.4285303443834383e-02
|
||||
25 -1.0348914179117446e-02 -1.5363032067927010e-02 3.8497206556342453e-03
|
||||
26 3.6217728899200518e-03 -5.9579941688302062e-03 1.8307533288494764e-02
|
||||
27 3.9412960252465476e-02 -5.4780576877686678e-02 -5.3261154604627423e-02
|
||||
28 2.0208534504483162e-03 2.1660794039467311e-03 -1.0074165724085796e-02
|
||||
29 3.1523279098070039e-02 1.3231992100660369e-02 -4.1037220112554042e-02
|
||||
30 -1.7935081092400468e-02 -2.2567940364334811e-03 3.0924622213973543e-02
|
||||
31 2.4301072874938292e-02 -2.0260797985721227e-02 -2.9066138023701869e-02
|
||||
32 2.1291997787850396e-02 2.0049030065209292e-02 -2.8173565609265250e-02
|
||||
33 3.8103121956027056e-03 2.0953495479834640e-02 -5.0688470245415417e-02
|
||||
34 -3.5368448227485742e-02 4.0323812525656016e-04 1.2036955050128079e-02
|
||||
35 2.1975636221484500e-03 -3.4548771183920565e-02 6.1836819899349076e-02
|
||||
36 -1.0160663159000431e-02 2.3509241970262711e-02 2.8066559971084468e-02
|
||||
13 -2.0459845454245021e-02 -4.1468146718981668e-03 -1.9151815940882014e-02
|
||||
14 -2.3418059180109290e-02 3.0544955460059132e-02 -4.9090761147108801e-02
|
||||
15 1.1656783637493524e-02 -2.8358346908418989e-02 -4.0123034264605187e-02
|
||||
16 1.2765577695696089e-02 2.6181592218778943e-02 1.3256906225680189e-02
|
||||
17 1.5271823911694370e-02 -1.9104098352645177e-02 1.4787739004554422e-02
|
||||
18 -9.5060935539167460e-03 1.9643783746141224e-03 5.6998482114197217e-02
|
||||
19 1.4229646387889518e-02 -3.5381316056916153e-03 7.7461982718596972e-03
|
||||
20 4.5404064978554808e-02 -9.7586517126307219e-03 3.8251778495346195e-02
|
||||
21 -6.3057799134156184e-02 -5.1054562301407494e-02 2.3619313205612120e-02
|
||||
22 -6.2315350167798204e-03 1.1745903233472599e-02 2.8902034055890333e-03
|
||||
23 -9.7471817248659821e-03 8.6921151015094036e-03 -1.1241037752092215e-02
|
||||
24 1.8650178962035604e-02 3.2818240007903177e-02 -3.1102047239755275e-02
|
||||
37 -8.7435994030670393e-03 3.1191405936012743e-04 1.7887396320730308e-03
|
||||
38 2.5273964519169851e-03 -1.1504733773486877e-02 -1.3157241144539459e-02
|
||||
39 -4.0646716094586713e-02 6.4275738930320136e-03 -5.4473387074653688e-03
|
||||
40 1.0568584242762576e-02 1.9565157477192006e-03 -2.0095242662941738e-04
|
||||
41 3.2440796644272754e-02 -1.6908051806037914e-02 -1.3019233412209725e-02
|
||||
42 9.0435754174252661e-03 6.5794830651171431e-03 -3.6354784764202321e-02
|
||||
43 -4.9001503636347888e-03 2.6746242116619755e-02 9.4368754420029784e-03
|
||||
44 4.8308252882241862e-03 -5.8630425989018757e-03 -1.0391993922486365e-02
|
||||
45 1.9202706435960823e-02 -3.5826931807379711e-02 -1.1278558300301649e-02
|
||||
46 -1.2686955525069661e-02 1.5757428775066942e-02 7.5875168576671499e-03
|
||||
47 1.3552850486712849e-02 -1.4399850633487542e-03 1.9372348907855261e-02
|
||||
48 -3.5635040678223824e-02 1.8069673365221146e-02 4.9559034910065504e-02
|
||||
run_vdwl: -184.884287638713
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-1.7553297389663807e+00 -2.0601635049893026e+00 -1.2914715105335668e+00 -1.2164852300255997e-01 -4.6612665537491982e-01 -1.7584106513907777e-01
|
||||
run_forces: ! |2
|
||||
1 -4.7056658298582076e-04 -1.4634222942799394e-01 -3.1706476526805027e-01
|
||||
2 -1.3535142579879833e-01 -3.4314289056189752e-02 -1.0367582735591681e-01
|
||||
3 6.8650003463217715e-02 -8.3697069795512120e-03 9.6833809476059018e-02
|
||||
4 4.2071591222775861e-01 1.7283632620651795e-01 3.9136383645688072e-01
|
||||
5 -1.7865994780460992e-01 -1.4611726831783364e-01 -1.1398589448509859e-01
|
||||
6 -1.7784101851934428e-01 4.5618526085822425e-02 1.8657271970413374e-02
|
||||
7 2.3090519777513271e-01 9.6499512779086294e-01 3.5569275071901496e-01
|
||||
8 6.8680141620648019e-02 -6.5043644160050693e-02 3.3101755591902426e-02
|
||||
9 1.4039981406452870e-02 -5.8844391944973380e-02 9.9688858750920539e-02
|
||||
10 5.3646218762077855e-02 4.9904730056839725e-01 -2.3006541661968963e-01
|
||||
11 -4.4688380209968831e-01 -1.0148824359301210e+00 -3.2575486748268678e-01
|
||||
12 5.9125769005741756e-02 -1.6455074843131096e-01 1.4182565053188184e-01
|
||||
25 -5.8830023005069586e-02 5.5493152701298960e-02 8.9356007987085137e-02
|
||||
26 -1.6126938215990105e-01 -1.0589550989698598e-01 4.4457820280718992e-02
|
||||
27 3.2050225113605772e-02 -4.6858682187267103e-02 -4.6030115729389323e-02
|
||||
28 -7.5947731462843282e-02 1.3782694351300281e-01 -1.7799302352415669e-01
|
||||
29 1.0756252212717538e-01 -1.2493903809259364e-01 3.7463632651968878e-02
|
||||
30 1.5346237725582387e-01 -1.7193789085169181e-01 5.7093382017703226e-02
|
||||
31 3.7100886471736753e-02 6.6328162647684819e-02 -6.8241776528602388e-02
|
||||
32 -1.5386863547969926e-01 3.1563293915620398e-02 -1.1714437764915764e-02
|
||||
33 1.4713421544405372e-01 2.1760039530633707e-04 -3.2616373504918299e-02
|
||||
34 1.9064328958682114e-01 1.4591501668099530e-01 9.8409456596864342e-02
|
||||
35 -9.9846542261889978e-02 5.2704676893072323e-02 9.6991422347650041e-02
|
||||
36 -7.6502955446541621e-02 -8.5095668829058016e-02 -1.3897135591211321e-01
|
||||
13 7.4818684100851671e-02 -3.6120445920708949e-01 9.3359386334273653e-02
|
||||
14 -1.5618766168829912e-01 2.0408313847255815e-02 -6.3657252717194857e-02
|
||||
15 1.3274432075484421e-01 1.8890222305075144e-01 -5.3774497785697782e-02
|
||||
16 -1.0939749808088689e-01 7.0297915308787498e-02 -2.0655632465075238e-01
|
||||
17 6.6926827327773053e-02 -4.4104673887093666e-02 3.3117350168894881e-02
|
||||
18 8.4614454722492821e-02 -1.0145181052862164e-01 1.6550368839223134e-01
|
||||
19 -4.1619642190982541e-02 -9.6396190853089911e-02 4.1403847715373324e-02
|
||||
20 -1.9839035226178811e-01 2.1599992066411777e-01 -1.3457232824090459e-02
|
||||
21 1.5383852967224548e-01 -7.2701207696353312e-02 -5.0818378502930973e-04
|
||||
22 -9.4230270862067055e-03 1.7342238753231365e-01 9.0815029821744414e-02
|
||||
23 3.4558368487069897e-02 -1.2078171184596179e-02 -9.1321557338724546e-02
|
||||
24 -4.7349089756643828e-02 7.0930724599967106e-03 9.2840611032212628e-03
|
||||
37 -5.9216580817461095e-01 1.2321315564060400e-02 1.7075406198563545e-01
|
||||
38 1.3228377510993414e-01 -1.4179759288390884e-02 -9.3273292141222208e-02
|
||||
39 1.4106998279682412e-01 7.9136335255856782e-02 3.3231256275553296e-02
|
||||
40 2.4863765861074733e-01 -8.9429039881233977e-02 -1.8767583738581864e-01
|
||||
41 -9.8668584541866278e-02 -5.0568392084021939e-02 9.8367911149062015e-02
|
||||
42 -4.9260030547804493e-02 4.8085923600047889e-02 -1.2364163270556597e-02
|
||||
43 -1.1397987292289991e-02 -1.4101799789272826e-01 -1.4770764058051941e-01
|
||||
44 6.9144141741118775e-03 -2.2619416778199885e-03 -6.2863438078055783e-03
|
||||
45 1.0662201618495948e-01 1.1264787973634517e-01 1.1636487874690335e-02
|
||||
46 -1.4095023595362419e-01 1.1420276586190301e-01 1.2027784751424971e-01
|
||||
47 1.8817799678511232e-01 7.9435207983366785e-02 -1.2950610265865653e-01
|
||||
48 6.5358179209163397e-02 -1.3591423997672408e-01 1.4351569940761391e-01
|
||||
...
|
||||
123
unittest/force-styles/tests/manybody-pair-airebo_m00.yaml
Normal file
123
unittest/force-styles/tests/manybody-pair-airebo_m00.yaml
Normal file
@ -0,0 +1,123 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 16:29:04 202
|
||||
epsilon: 1e-07
|
||||
prerequisites: ! |
|
||||
pair airebo/morse
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.airebo
|
||||
pair_style: airebo/morse 3.0 0 0
|
||||
pair_coeff: ! |
|
||||
* * CH.airebo-m C H
|
||||
extract: ! ""
|
||||
natoms: 48
|
||||
init_vdwl: -184.961290756177
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-1.5991107880755417e-02 1.7140062289608402e+00 -1.0794915656416637e+00 4.8928377143354418e-01 1.4299757801250498e-01 9.1729270327881118e-01
|
||||
init_forces: ! |2
|
||||
1 1.3152583785902394e-01 4.8753765297722407e-02 -1.5563723988713196e-01
|
||||
2 -6.4677574125421855e-02 -3.6433365193474787e-02 -1.3515634466513748e-01
|
||||
3 1.6366540055346573e-03 1.6053102235330685e-02 -1.4025763253580847e-02
|
||||
4 -8.7465878593573243e-02 -4.5665446908147445e-02 6.9471852842624970e-02
|
||||
5 1.3196006750610195e-02 -8.8650251156534021e-03 4.7800865230702150e-02
|
||||
6 1.9299301808352459e-02 3.2589957088717370e-02 9.4282242729599730e-02
|
||||
7 -3.4087548212679419e-01 -1.2294752667452695e+00 -5.1904944997164693e-01
|
||||
8 6.0078617802455783e-02 2.0498628992936883e-02 -9.3398597244978704e-03
|
||||
9 1.2467192886648326e-02 3.8099500610843495e-02 1.4081370285705760e-01
|
||||
10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01
|
||||
11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01
|
||||
12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02
|
||||
27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
|
||||
21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
|
||||
24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
|
||||
13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02
|
||||
14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02
|
||||
15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02
|
||||
16 7.3420523773577977e-03 3.7613136334306359e-02 -2.8703713987937803e-02
|
||||
17 1.5584476459449964e-02 9.8879114554081271e-03 5.0428356540854230e-02
|
||||
18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02
|
||||
19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02
|
||||
20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01
|
||||
22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03
|
||||
23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02
|
||||
44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
|
||||
25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02
|
||||
26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02
|
||||
28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02
|
||||
29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02
|
||||
30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02
|
||||
31 3.4736314391823564e-02 1.0807969068365202e-01 1.4868993579665887e-01
|
||||
32 1.7988755611627966e-02 -3.0751094993370962e-02 -8.7482941885915211e-02
|
||||
33 -9.3425588225226341e-03 -2.1584491055374688e-02 -9.3877008553606200e-02
|
||||
34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02
|
||||
35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02
|
||||
36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02
|
||||
39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
|
||||
37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04
|
||||
38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02
|
||||
40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02
|
||||
41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03
|
||||
42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02
|
||||
43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02
|
||||
45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02
|
||||
46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02
|
||||
47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02
|
||||
48 5.1056308529232042e-02 8.5470102504109025e-02 6.8395640494008869e-02
|
||||
run_vdwl: -185.084340567887
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-1.3323153386673774e+00 6.5009894327154760e-02 -1.7326291586383442e+00 4.9671868735735564e-01 2.8136179703319608e-02 5.7806981457586715e-01
|
||||
run_forces: ! |2
|
||||
1 6.8355528493844298e-02 -1.1944451443270802e-01 -4.4125204825235098e-01
|
||||
2 -1.2861924608968991e-01 -4.4137097431923344e-02 -1.2751824466012474e-01
|
||||
3 8.1494435661480014e-02 -3.6920590518428054e-03 1.0040642950505263e-01
|
||||
4 3.7527017608456914e-01 6.6940856681461991e-02 5.8019895967875557e-01
|
||||
5 -1.8393789675484831e-01 -1.5834568564675960e-01 -8.6224034419114470e-02
|
||||
6 -1.7282212455395130e-01 4.5083734857249647e-02 3.1197253351678889e-02
|
||||
7 -3.3619376905194437e-01 -5.8091977753188084e-01 -5.8107276386347717e-01
|
||||
8 1.0273233422549642e-01 -8.5412334130676976e-02 5.6323287362551079e-02
|
||||
9 -1.3215510856196822e-02 -3.8099218776399491e-02 2.0437541579240195e-01
|
||||
10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01
|
||||
11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01
|
||||
12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01
|
||||
27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
|
||||
21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
|
||||
24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
|
||||
13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01
|
||||
14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02
|
||||
15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02
|
||||
16 -1.0852990429909931e-01 7.3201982309721483e-02 -2.4712787611616815e-01
|
||||
17 6.0229575881071917e-02 -1.8934283782071015e-02 6.7629621559359809e-02
|
||||
18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01
|
||||
19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02
|
||||
20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02
|
||||
22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02
|
||||
23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01
|
||||
44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
|
||||
25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02
|
||||
26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02
|
||||
28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01
|
||||
29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03
|
||||
30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02
|
||||
31 3.1597012409922437e-02 1.8162006569087685e-01 8.0853434851491893e-02
|
||||
32 -1.5574245261504957e-01 -1.4903833490853655e-02 -5.9160677478346482e-02
|
||||
33 1.4736721012005907e-01 -3.2985065985107143e-02 -6.7005897560507538e-02
|
||||
34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02
|
||||
35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01
|
||||
36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01
|
||||
39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
|
||||
37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01
|
||||
38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02
|
||||
40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01
|
||||
41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01
|
||||
42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02
|
||||
43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01
|
||||
45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03
|
||||
46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01
|
||||
47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01
|
||||
48 1.2011729494053558e-01 -1.3053139348677081e-01 1.5597458770641501e-01
|
||||
...
|
||||
123
unittest/force-styles/tests/manybody-pair-rebo.yaml
Normal file
123
unittest/force-styles/tests/manybody-pair-rebo.yaml
Normal file
@ -0,0 +1,123 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 16:29:21 202
|
||||
epsilon: 1e-07
|
||||
prerequisites: ! |
|
||||
pair rebo
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.airebo
|
||||
pair_style: rebo
|
||||
pair_coeff: ! |
|
||||
* * CH.rebo C H
|
||||
extract: ! ""
|
||||
natoms: 48
|
||||
init_vdwl: -184.39204996406
|
||||
init_coul: 0
|
||||
init_stress: ! |2-
|
||||
3.3789835306128507e-01 2.9478711461049310e+00 2.4743519134193620e-01 5.2979459234337423e-01 5.3569422394689620e-02 -6.3505274336891904e-03
|
||||
init_forces: ! |2
|
||||
1 1.4202190879785526e-01 -1.6923984230378553e-02 -8.0222747253743343e-02
|
||||
2 -6.4677585143091409e-02 -3.6433357195058524e-02 -1.3515634272432853e-01
|
||||
3 1.6366649982768461e-03 1.6053110519967689e-02 -1.4025763949495174e-02
|
||||
4 -8.7465877246782064e-02 -4.5665431983584470e-02 6.9471854481199857e-02
|
||||
5 1.3195994863209298e-02 -8.8650322236522028e-03 4.7800865172213158e-02
|
||||
6 1.9299312240111804e-02 3.2589948135326341e-02 9.4282241042096482e-02
|
||||
7 -3.4087548299692300e-01 -1.2294752754679814e+00 -5.1904944459948887e-01
|
||||
8 6.0078607638260430e-02 2.0498638968231599e-02 -9.3398594218969955e-03
|
||||
9 1.2467205701909068e-02 3.8099505743407369e-02 1.4081369951564779e-01
|
||||
10 -1.4036212729933867e-01 4.9553606683401752e-02 -2.1963701282202114e-01
|
||||
11 3.2484928214165820e-01 1.1715484924862587e+00 5.9205862013599853e-01
|
||||
12 4.5455440111838996e-03 7.0650496984066086e-02 9.7280898658545945e-02
|
||||
27 5.5286552293670688e-02 -6.1630718420004310e-02 -6.4277008234728178e-02
|
||||
21 -4.7676041551031507e-02 -1.4184636978150536e-01 -2.8031242280102477e-02
|
||||
24 7.1293499799228721e-03 4.1506393546603043e-02 -6.0982020307679297e-02
|
||||
13 1.4285882963341517e-01 -5.2384998310674569e-01 3.9059586453922496e-01
|
||||
14 -2.6409215624427620e-02 4.0885007985568989e-02 -4.4527602205848518e-02
|
||||
15 9.4148020666386945e-03 -2.1650842400402603e-02 -6.0700470522046301e-02
|
||||
16 2.7589478534633342e-02 9.4400733405235110e-02 -8.2175724005590367e-02
|
||||
17 1.9938322866522945e-02 1.4150256621370427e-02 5.7938275768113626e-02
|
||||
18 -2.9140299812124015e-03 4.1224695127785871e-03 4.0285077968213873e-02
|
||||
19 -1.0956826435917441e-01 9.8882094001784826e-02 5.1415130337933178e-02
|
||||
20 4.2734074327792415e-02 -5.5424208208681991e-02 1.1052940421399760e-01
|
||||
22 -1.0219053657335460e-01 4.7431777837340239e-01 -3.1183876381211661e-01
|
||||
23 4.5058119107672233e-02 -1.1595478876420868e-02 -5.2231218382529837e-02
|
||||
44 -5.9648884273971747e-03 -1.3897851072986189e-02 -1.0276711311569930e-02
|
||||
25 -2.0136865848674812e-01 -4.7696365943292690e-01 2.4014128617877950e-01
|
||||
26 4.6252559235559265e-02 1.2642361045365202e-02 5.3750496277286341e-02
|
||||
28 -6.5526188863108709e-02 -1.0387188938520331e-01 2.2724432063331967e-02
|
||||
29 5.2910469917024153e-04 6.4293429254679846e-02 -9.5734654968105404e-02
|
||||
30 -2.5656270371135326e-02 8.9866516167501964e-02 7.6113059467498245e-02
|
||||
31 2.8687599814099147e-02 2.7435698043211158e-02 2.1404025944551910e-01
|
||||
32 2.0705832938081647e-02 -2.7784502684321359e-02 -8.9926281846312656e-02
|
||||
33 -1.1574426610426986e-02 -1.8175898613825903e-02 -9.6238877865259878e-02
|
||||
34 2.0032908192871635e-01 4.5813298053841539e-01 -4.2116917796723119e-01
|
||||
35 3.2384272237732450e-02 -4.7898005988897652e-02 5.8652806051106940e-02
|
||||
36 -2.4762906521939687e-02 2.2322971056000673e-02 3.7646653163387167e-02
|
||||
39 -1.9729509365073616e-02 -6.3932335561141695e-02 -3.2518573086913416e-02
|
||||
37 -1.3157059618544575e-01 1.5168013170222649e-01 4.1142188933296353e-04
|
||||
38 -1.5988852221844319e-03 -2.5960445676513955e-02 2.0267750002825768e-02
|
||||
40 1.8210944814579538e-01 -1.3682022454448478e-01 -1.5749873768297096e-01
|
||||
41 -2.3107060620930875e-02 9.3912672524065405e-02 7.4598235310812111e-03
|
||||
42 5.2864866169949176e-02 4.7976956598500820e-02 -5.4878417596658124e-02
|
||||
43 -3.9860425909811842e-01 1.2112577926727722e-01 3.4047365974571434e-02
|
||||
45 1.7935918713998519e-01 -1.7837444575824185e-01 -3.2987232446594350e-02
|
||||
46 1.0998928173472683e-01 -1.5086188432942196e-01 1.6829691363685131e-01
|
||||
47 -7.6878894879590064e-04 5.5783704671116340e-02 -2.0995953677601979e-02
|
||||
48 5.1056316250091771e-02 8.5470091106617740e-02 6.8395639456075963e-02
|
||||
run_vdwl: -184.51998480396
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-9.7239038536264044e-01 7.4669322717364839e-01 -7.7104364903424294e-01 5.4771494015343014e-01 -2.1796905704783737e-02 1.5820274570202170e-01
|
||||
run_forces: ! |2
|
||||
1 7.4155582187185320e-02 -1.5455609952472066e-01 -4.0185659582818589e-01
|
||||
2 -1.2599664371163707e-01 -4.7270532243529007e-02 -1.2614563997376005e-01
|
||||
3 7.9410728544291417e-02 -6.7788695692031498e-03 1.0261863017785233e-01
|
||||
4 3.7589897293458219e-01 6.5448581597716937e-02 5.8478513706716928e-01
|
||||
5 -1.8406250774366176e-01 -1.5832209948748655e-01 -8.6604265862793073e-02
|
||||
6 -1.7291110116223143e-01 4.4906356654481727e-02 3.0419307237807502e-02
|
||||
7 -3.3201513523500364e-01 -5.7108644658989294e-01 -5.7184715922428109e-01
|
||||
8 1.0238297541360618e-01 -8.5807437101430781e-02 5.5823992026930724e-02
|
||||
9 -1.3228565520703811e-02 -3.7950591025267766e-02 2.0421517542414661e-01
|
||||
10 1.4592100832953753e-01 5.0467945019617289e-01 -7.4626980273333943e-01
|
||||
11 -5.1925532167434674e-02 6.6189711468983248e-01 8.1768796712217684e-01
|
||||
12 5.1995519711525773e-02 -1.5927701231286884e-01 1.9862297055802863e-01
|
||||
27 5.0374698419944214e-02 -5.5882415283804526e-02 -6.1449715991752973e-02
|
||||
21 1.6055010729342936e-01 -8.1367480026234451e-02 4.7738041806187972e-03
|
||||
24 -1.0140395868207885e-01 -1.0454584382977056e-02 -4.3414162729483508e-02
|
||||
13 1.1052397822448223e-01 -4.8902847823072948e-01 2.2436653549186952e-01
|
||||
14 -1.2659521957922421e-01 1.2816580952653644e-02 -3.9238318659560040e-02
|
||||
15 1.0828096163587569e-01 1.5750742059927378e-01 -4.9031658140836099e-02
|
||||
16 -9.3819071598751372e-02 1.1363099411041987e-01 -2.8917292131028305e-01
|
||||
17 6.1264072128814004e-02 -1.0300523555956453e-02 7.5263991898455590e-02
|
||||
18 9.3662574156401057e-02 -9.7235276408278087e-02 1.4807349757758884e-01
|
||||
19 -1.3885588032919249e-01 -5.8043962338309218e-02 2.8993245656022994e-02
|
||||
20 -1.7941687952715857e-01 1.9675979738168892e-01 4.8524391854859461e-02
|
||||
22 2.9757987689549029e-02 2.6821741595825943e-01 5.0099879446351969e-03
|
||||
23 8.0001033580391123e-02 9.3334873087038556e-03 -1.0495490808234802e-01
|
||||
44 -3.9497049925369954e-03 -1.1835391368516579e-02 -9.1934856815404364e-03
|
||||
25 -1.0758122712185991e-01 -7.4031425832087994e-02 7.9729207343358754e-02
|
||||
26 -1.1995670080895027e-01 -1.3389321888390909e-01 5.7892521051779777e-02
|
||||
28 -1.4765203681698147e-01 1.0766945779400883e-01 -1.2725063867138145e-01
|
||||
29 9.8604349817134632e-02 -1.1569372528116473e-01 1.0229831981692472e-02
|
||||
30 1.4286353986949066e-01 -1.3879111821390899e-01 7.8927078553209795e-02
|
||||
31 1.3924003711072844e-02 1.3544044195264066e-01 1.3574982086169629e-01
|
||||
32 -1.5074384592659218e-01 -1.6814340709227951e-02 -5.7556964094494831e-02
|
||||
33 1.4184429434188114e-01 -3.5285331907102369e-02 -6.4237440338038271e-02
|
||||
34 2.8579134215307045e-01 2.6727531865785603e-01 -5.8543384904504128e-02
|
||||
35 -6.1822738170098798e-02 5.8781336914225123e-02 9.2908986409371730e-02
|
||||
36 -9.5270981048167308e-02 -5.4657394491328407e-02 -1.4784901819268981e-01
|
||||
39 1.5246274787180031e-01 6.3970465119924325e-02 2.2789344570593340e-02
|
||||
37 -6.2050313799109447e-01 6.2522082639067444e-02 1.7931449902055974e-01
|
||||
38 1.1783097105703605e-01 1.6630970573315029e-03 -7.7576019986230649e-02
|
||||
40 3.0652623048947314e-01 -1.0727327421957705e-01 -3.0878707410990303e-01
|
||||
41 -1.0805211258372868e-01 -1.2213265101714554e-02 1.1407035371979291e-01
|
||||
42 -3.0772480548032222e-02 4.6330303739023915e-02 -2.8690841675368839e-02
|
||||
43 -3.4159822655899680e-01 -6.1488889554779033e-02 -1.2996240931199338e-01
|
||||
45 2.5974287224213982e-01 -5.1237846099988077e-03 -9.2705797475414742e-03
|
||||
46 -5.2983750718683130e-02 6.0115740314057198e-02 2.2945318498880257e-01
|
||||
47 1.9907355212167138e-01 7.7186684778662140e-02 -1.4956254800833946e-01
|
||||
48 1.1827333461841494e-01 -1.2568916016199683e-01 1.5822209053962674e-01
|
||||
...
|
||||
155
unittest/force-styles/tests/manybody-pair-tersoff_table.yaml
Normal file
155
unittest/force-styles/tests/manybody-pair-tersoff_table.yaml
Normal file
@ -0,0 +1,155 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 12:29:41 202
|
||||
epsilon: 5e-12
|
||||
prerequisites: ! |
|
||||
pair tersoff/table
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.manybody
|
||||
pair_style: tersoff/table
|
||||
pair_coeff: ! |
|
||||
* * SiC.tersoff Si Si Si Si C C C C
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -163.150900631379
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-5.4897522008245971e+02 -5.4663587944021037e+02 -5.6139301217903756e+02 -1.4199635275715510e+01 -1.3994168950171279e+01 5.4390995854173852e+01
|
||||
init_forces: ! |2
|
||||
2 2.9602521876147176e+00 -1.0588299237500024e+01 1.1519654700042441e+00
|
||||
5 4.1945114341051344e+00 4.0211672993908660e+00 6.4807177213713789e+00
|
||||
4 7.6414519558297345e-01 4.0213287923736052e-01 9.4797135442425891e+00
|
||||
9 -1.3829119741572150e+01 3.3401097132503921e-01 8.3332674911616689e-01
|
||||
11 2.7313064825056337e+00 4.0288498999271312e+00 8.9204006232997397e+00
|
||||
13 -1.5858276216676674e+00 -2.3812904172209493e+00 1.2460511885998462e+00
|
||||
8 -3.4780834065792208e+00 -4.5196290557007668e-01 -3.4348776679574877e-01
|
||||
27 3.1192046243419642e+00 -6.5362165965430741e+00 1.2268967392291725e+00
|
||||
12 7.8752077144580763e+00 -7.7186229362459287e+00 -5.2791355687772210e+00
|
||||
16 -7.2727160608078663e+00 6.4043845780100694e+00 3.5171680304729906e+00
|
||||
17 9.5539908170443351e+00 2.6379662075117647e+00 5.0065379719065648e+00
|
||||
18 -3.9214261911691390e+00 -3.3891425704694704e+00 3.2978196749403610e+00
|
||||
21 -3.2053627266037932e+00 -9.8463715357577080e+00 1.2907610236217359e+00
|
||||
19 5.2750906204378756e-01 -5.0345590564215463e+00 -7.2650068215316805e+00
|
||||
29 3.6213713199579916e+00 7.9953291551968046e+00 -2.4577113980133283e+00
|
||||
24 4.1068476115479928e+00 7.3847707018820277e+00 2.2530281011135385e+00
|
||||
26 9.6129454875876141e-01 4.2613557545514386e-01 -6.2159579949997381e+00
|
||||
1 -8.1912855772716675e+00 7.5886846388025908e-01 -1.2625065086707230e+00
|
||||
32 7.4385436017189335e+00 4.0458709198292651e+00 -3.4391105099892787e+00
|
||||
7 -4.5092073870118954e+00 -7.7672008859314374e+00 -5.4813477436093789e+00
|
||||
15 -4.3315594512093547e-02 -6.0171955193131588e-01 -1.0129803574581116e+01
|
||||
33 -7.6856665163460098e+00 -5.2818773356933475e+00 4.5261055958856780e+00
|
||||
6 6.6450032670391348e+00 -3.3655380833330351e+00 2.4183722566270958e+00
|
||||
10 -4.6448815827296821e+00 2.1918982104407707e+00 -4.2071716578675620e+00
|
||||
14 6.2686256403136342e+00 2.5996830623680731e+00 -7.3065524129950337e+00
|
||||
44 9.0533765946125933e-01 3.1947260234644457e+00 1.2778048261494950e+01
|
||||
49 -5.5873863516744358e+00 7.7963295187872799e+00 -5.6221013863655038e+00
|
||||
23 7.0209277594565433e+00 -8.2135277331293750e+00 4.8499160246098310e+00
|
||||
31 7.3989522015929481e+00 -4.1718648028621477e+00 -8.0313838020621731e-01
|
||||
3 1.9949839597681829e-01 3.3201894207855709e+00 -1.2360566140445726e+00
|
||||
22 7.4683745828756765e+00 5.0663239468298809e+00 -7.7210768214116170e+00
|
||||
30 9.3099714838106973e+00 -4.1373208011398592e+00 2.4544416872471841e+00
|
||||
60 -6.2782692138357969e+00 8.1725433314529354e+00 -4.4584611625037285e+00
|
||||
35 -2.0808393703756760e+00 -1.0280587687024974e+01 5.1428083196561214e-01
|
||||
37 -2.2686155372548118e+00 2.1330864264550597e+00 5.6453366760178820e+00
|
||||
41 -5.9518488482655152e-01 2.1158297352137931e+00 8.6147740396231818e+00
|
||||
45 -7.2126713192466338e+00 4.8416258879433061e+00 -4.7112137693868412e+00
|
||||
36 -8.8187586785729322e-01 9.8685266592413150e+00 -4.8105107805298791e-01
|
||||
40 -2.3301714443818611e+00 -3.2758889459093115e+00 -5.7819077673967341e+00
|
||||
42 5.9189525707468791e+00 -2.5092320775490315e+00 -5.1879922894811976e+00
|
||||
48 -9.3992551194731497e+00 -7.2012846985155203e+00 5.3036186825085387e+00
|
||||
53 3.0404144992556801e+00 1.2322928313633699e-01 1.0538754040021310e+01
|
||||
51 -1.0615361540829273e+01 -1.1947083105153979e+00 -2.4754943007799026e+00
|
||||
57 -3.9058710558507475e+00 1.0936413442669394e+01 2.4938375966696702e+00
|
||||
61 -2.3223894968810712e+00 -1.3559331880074218e+01 2.2972606944882779e-01
|
||||
52 -1.0276662258817708e+00 1.2386607108895646e+00 2.7416968036121099e+00
|
||||
56 -8.4656585326110989e-01 4.2930993591472042e+00 2.5997668721502096e+00
|
||||
58 -9.2443565080752883e+00 -2.8306355780794106e+00 4.3004468885981195e+00
|
||||
64 5.1027648459718051e+00 5.3292253828779392e+00 -8.7272294951206089e+00
|
||||
39 6.2802322550736394e+00 -4.4534589381837577e+00 8.8595160616330659e+00
|
||||
43 -3.9578007630386047e-01 1.7159840058827476e+00 1.2478759028161310e+00
|
||||
47 4.7419400153756941e-01 2.6437961931182845e+00 9.3458619244678740e+00
|
||||
38 -3.1134573696082368e-01 5.3227648841703603e+00 -2.1683518971852513e+00
|
||||
25 -3.9318004312455885e+00 -2.5156028374100616e+00 -7.5848697372287823e+00
|
||||
46 -7.1816003228107261e+00 6.7619459056569209e+00 3.7605967878206505e+00
|
||||
59 6.4468801204955275e+00 6.7385156912896562e+00 -8.2413040694593409e+00
|
||||
34 1.4316711932039983e-02 1.9309684074033533e+00 -5.5943779332938215e+00
|
||||
50 6.8601878849069884e+00 -2.4660969267234041e+00 -1.6122673342594418e+00
|
||||
55 1.1299164497924442e+01 7.6540882276683750e-02 -3.9336190342878180e-01
|
||||
28 -6.0383037111862325e+00 -5.1918701774327776e+00 2.9591750241896020e+00
|
||||
63 -6.1967090156304634e+00 -4.9695164154437226e+00 -5.2998409073804016e+00
|
||||
54 2.1362124519360979e+00 3.4829297698969057e+00 -1.0358432593090363e+01
|
||||
20 3.3539449451716496e+00 -3.4278019617537614e-01 5.8115252824167496e-01
|
||||
62 3.0207711149550320e+00 -5.7813674257257364e-02 3.7863400433938121e-01
|
||||
run_vdwl: -178.058033986288
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-5.1394768731412853e+02 -5.0846653160199179e+02 -5.2011513854153361e+02 -8.7883229436386543e+00 5.6457828153841163e+00 4.7063925693300376e+01
|
||||
run_forces: ! |2
|
||||
2 2.3998487120357463e+00 -1.1947631024354305e+01 1.7251986198303744e+00
|
||||
5 3.5224792751936431e+00 4.8564111701585588e+00 9.6179331696942683e+00
|
||||
4 3.3347785572465374e+00 1.0397334593442422e+00 8.4324550053413869e+00
|
||||
9 -1.1549806305315341e+01 3.3343498697717511e-01 8.9829395072264329e-01
|
||||
11 4.4274986064211923e+00 5.6793833478923901e+00 9.4331085728817197e+00
|
||||
13 -2.3188554697832462e+00 -1.3290565032582846e+00 2.0742401835202036e+00
|
||||
8 -3.3580456698963550e+00 -2.4400667637465290e-03 -1.3620810815360920e+00
|
||||
27 3.7275421200222043e+00 -5.2709856078665993e+00 4.4767837754634376e-01
|
||||
12 6.1014992011004878e+00 -4.8029899046342139e+00 -3.0355892483172444e+00
|
||||
16 -6.7644890708483318e+00 5.9162038704925104e+00 2.8177777892073563e+00
|
||||
17 8.5459633198301663e+00 1.6413621151982376e+00 3.9669796408418505e+00
|
||||
18 -4.8222891876168532e+00 -4.3708824274261051e+00 3.4937579569867365e+00
|
||||
21 -2.7659211894610944e+00 -8.6441355234481865e+00 1.5812466435689063e+00
|
||||
19 2.2264463224541462e+00 -2.8733975334529207e+00 -7.8166829931591453e+00
|
||||
29 1.5240042016292588e-01 7.2360697725698051e+00 2.2791037638024929e+00
|
||||
24 1.2066522542360372e+00 8.3472687716242522e+00 3.1725426610707537e+00
|
||||
26 2.5713412068524004e+00 -2.5408002550043456e+00 -7.0385977434330425e+00
|
||||
1 -9.2566035348884999e+00 1.0077283504202199e+00 -4.8027801783339070e+00
|
||||
32 6.2466840236582701e+00 2.4999913216931047e+00 -2.1641073643855426e+00
|
||||
7 -1.8093095036034370e+00 -4.6870632389741917e+00 -7.9986911225867274e+00
|
||||
15 -3.5892947760292770e-01 -6.1866493923735444e-01 -1.2154433323458562e+01
|
||||
33 -5.9880417986967380e+00 -2.7478931805546631e+00 2.8138567722489123e+00
|
||||
6 4.5275108875256000e+00 -4.9224374871203640e+00 3.3528524831601034e+00
|
||||
10 -5.5043537244684773e+00 -2.4520398038303037e+00 -1.9605025585455449e+00
|
||||
14 5.1178562414224791e+00 1.6515608570444342e+00 -6.0532914619417362e+00
|
||||
44 -9.4956184895320117e-01 8.2547135221670487e-01 1.2487365842645433e+01
|
||||
49 -3.2036157031172867e+00 5.5662434195554056e+00 -2.7617454643589232e+00
|
||||
23 7.8425937035300022e+00 -8.4410864460326405e+00 5.6778064251855405e+00
|
||||
31 5.6883358059498450e+00 -9.6341549807637272e-01 -4.2245884323528475e+00
|
||||
3 1.7761229185696443e+00 1.9054018879858150e+00 -2.2724102717374479e+00
|
||||
22 7.8148804202727495e+00 5.0038217200793857e+00 -7.0422846461300344e+00
|
||||
30 7.0113846179699513e+00 -1.8787657129693625e+00 1.4574293534812237e+00
|
||||
60 -3.9127677104140677e+00 5.8663584436714515e+00 -2.1774330406300964e+00
|
||||
35 -3.5060341733584526e+00 -9.0237098060215768e+00 1.1770654221112442e+00
|
||||
37 -5.5405496188611218e+00 4.3460853070738512e+00 8.5790341076662955e+00
|
||||
41 -2.6749746281308302e+00 1.0522701742849794e-01 9.7391280556148896e+00
|
||||
45 -4.4331175102913996e+00 5.2116495599290911e+00 -6.2695791083891343e+00
|
||||
36 -2.5246494643706727e+00 7.0663728535561230e+00 -3.1349307977062026e+00
|
||||
40 -2.6475382751305840e+00 -9.6105514528384273e-01 -1.8110660765453432e+00
|
||||
42 5.5610943228802574e+00 -2.2468106492546469e+00 -3.4123407480689298e+00
|
||||
48 -6.9517319181050343e+00 -7.2112415844753510e+00 7.6606438686829286e+00
|
||||
53 3.5579108889862212e+00 -5.2237815190825754e-01 9.3831787574673822e+00
|
||||
51 -1.0745364984704796e+01 -2.1284297905694660e+00 -1.3329579329854062e+00
|
||||
57 -2.3063688729216909e+00 1.2872297695277920e+01 9.0859036310960128e-01
|
||||
61 -4.1017636130215696e+00 -1.2643498990124758e+01 -2.5184011843270957e+00
|
||||
52 -2.6515694547782132e+00 -7.3074505448276331e-02 1.1060256600653522e+00
|
||||
56 4.5356429306807264e+00 5.0852597474470889e+00 2.1899165642851095e+00
|
||||
58 -9.7296681808057723e+00 -1.6561529998497799e+00 3.4072849729092032e+00
|
||||
64 3.3020300351577703e+00 3.1627843949473773e+00 -6.8660441174914375e+00
|
||||
39 5.4184148388185953e+00 -3.4406000337881224e+00 8.6553968902184817e+00
|
||||
43 -9.3652047930018023e-01 9.9796616927878401e-01 1.7812183103345820e+00
|
||||
47 1.9858371790970455e+00 -1.4852614449249550e+00 8.4274231441037486e+00
|
||||
38 -1.3910399033222542e+00 6.8645625994929125e+00 -4.4200902140846656e+00
|
||||
25 -3.6623878162645775e+00 -4.1813758257450804e+00 -7.2968136532147163e+00
|
||||
46 -7.3320350700380148e+00 6.8971581770134662e+00 3.8963658146337847e+00
|
||||
59 6.8712291462544846e+00 4.5941231523074855e+00 -6.5895924901577025e+00
|
||||
34 2.5647817565489164e+00 1.8617523523366026e+00 -9.7172849593190236e+00
|
||||
50 4.3053409655962884e+00 -2.3640451738266752e+00 7.4207546641204158e-01
|
||||
55 1.0034713945938609e+01 1.0234413969920062e+00 -8.8643316171984998e-01
|
||||
28 -3.4154859921828082e+00 -2.3851066028409340e+00 -5.0316223108728408e-02
|
||||
63 -3.7332743224945890e+00 -3.4101596176779831e+00 -6.2778891731735511e+00
|
||||
54 1.6688888928644392e+00 2.6487643134277210e+00 -1.0427233594443427e+01
|
||||
20 3.2796801180628909e+00 -5.3191450367785598e-01 7.7821247928959858e-01
|
||||
62 3.5192808374081448e+00 6.4461039498890293e-01 -2.8499472299838891e-01
|
||||
...
|
||||
155
unittest/force-styles/tests/manybody-pair-vashishta_table.yaml
Normal file
155
unittest/force-styles/tests/manybody-pair-vashishta_table.yaml
Normal file
@ -0,0 +1,155 @@
|
||||
---
|
||||
lammps_version: 5 May 2020
|
||||
date_generated: Wed May 27 12:26:05 202
|
||||
epsilon: 1.0e-12
|
||||
prerequisites: ! |
|
||||
pair vashishta/table
|
||||
pre_commands: ! |
|
||||
variable newton_pair delete
|
||||
variable newton_pair index on
|
||||
post_commands: ! ""
|
||||
input_file: in.manybody
|
||||
pair_style: vashishta/table 10000 0.2
|
||||
pair_coeff: ! |
|
||||
* * SiC.vashishta Si Si Si Si C C C C
|
||||
extract: ! ""
|
||||
natoms: 64
|
||||
init_vdwl: -313.692612242023
|
||||
init_coul: 0
|
||||
init_stress: ! |-
|
||||
-1.6865842944245654e+02 -1.6802555802886161e+02 -1.7078200929565867e+02 1.2410702337908432e+00 -1.2389422965610184e+01 1.3028679521322537e+00
|
||||
init_forces: ! |2
|
||||
2 1.4047810862502077e+00 -3.4557511292381471e-01 7.9241387100252669e-01
|
||||
4 1.5842977016277032e-01 -1.1028070944350965e+00 -2.5757366998458364e-01
|
||||
5 -7.4244708134640858e-01 5.0759502472968010e-01 4.7756201758480898e-01
|
||||
6 -3.3887566608892361e-01 -5.0888855862226301e-02 4.4291166673417726e-01
|
||||
7 6.2397126152661786e-01 1.5650439035879338e-01 1.1451277518876657e+00
|
||||
8 5.2818534888694846e-01 4.4024010546864212e-01 -2.6801542201014483e-01
|
||||
9 -7.0475239554061420e-01 1.4835088189460891e-02 8.0074042537333434e-01
|
||||
10 -6.5223535528601728e-01 -7.0165094229987512e-01 -2.1537000776042828e-01
|
||||
11 -3.7259483671434857e-01 -2.1888807143282896e-01 5.0838582784480901e-01
|
||||
12 5.5059651162410916e-01 -2.0161213237228728e-01 9.4380338298230115e-02
|
||||
13 5.3756160332764324e-01 -5.8165243112279463e-01 -3.5020061350045661e-01
|
||||
14 -1.5936407475132430e-01 -3.5321096404176933e-01 1.8749553005965522e-02
|
||||
15 2.1420418283785914e-01 1.8243030624759585e-01 7.5898630026710157e-02
|
||||
16 -2.8658638170453432e-01 -4.1838551560221404e-01 -8.4864497225612867e-01
|
||||
17 4.3922235564766421e-01 1.3242576554920804e-01 9.5220751900354750e-01
|
||||
27 2.4765597883836338e-01 9.0700682072165972e-01 -2.1059580809672063e-01
|
||||
33 -7.3377775982817861e-01 -1.0878846199652992e-01 -5.1965047041670365e-01
|
||||
44 -3.2193309438836692e-02 6.8546285722744960e-01 2.7821922090391582e-01
|
||||
3 1.3708563627216658e-01 8.5412021999234211e-01 -8.9498899575926238e-01
|
||||
18 -8.4631785951847682e-01 -4.4236621557782119e-01 -3.1161827099886852e-01
|
||||
19 -8.3055190857545647e-02 -7.1847263426953312e-01 2.1568711859842082e-01
|
||||
21 -1.4865756035775646e-01 1.8932859336052132e-01 8.2154058870790170e-01
|
||||
22 1.0215661027655285e+00 1.4715903967055510e-01 1.2993709905111550e-01
|
||||
23 3.1140201639385451e-01 -6.0031908627583896e-02 -5.7046465821843895e-01
|
||||
24 2.5898036316732242e-01 -1.0967549823637563e+00 2.3332917520009377e-01
|
||||
26 7.0518023657092443e-01 3.1761184709309520e-01 -1.8447637213088361e-01
|
||||
49 -8.2811185037572643e-01 1.0170729298274659e+00 2.9499069825625512e-01
|
||||
1 4.0652330058013075e-01 -9.1496811068741879e-01 -6.3694021071271667e-01
|
||||
29 -2.5096751879287688e-01 -3.2280416140141027e-01 -7.8829608736718404e-02
|
||||
30 -2.8339557964285605e-01 -1.3874942549404048e-01 5.7653465110299824e-03
|
||||
31 3.8758816855982753e-01 -9.1841664272267143e-02 2.7177272448705381e-01
|
||||
32 8.5960761691311682e-01 3.3606116109676964e-01 -2.1871878356035168e-01
|
||||
60 8.2141202649191669e-02 8.8970468473315456e-01 6.3991520035969329e-01
|
||||
25 -1.2009758141046861e-01 2.3145940489169153e-01 -1.4422331905460625e-01
|
||||
35 -3.3534451301875257e-01 7.6315242118647919e-01 1.9786973172868705e-01
|
||||
36 -8.9374646041854811e-01 2.4197917322961615e-01 -2.6992324509651450e-01
|
||||
37 1.0210504442609136e-01 -6.0820848407209538e-01 3.5865029760963263e-01
|
||||
38 -1.0619993809979698e+00 3.9811089018874379e-01 3.5952405117685160e-01
|
||||
39 8.2791956824087731e-01 3.2894625512937448e-01 6.3342895150479284e-01
|
||||
40 2.5906832194290130e-01 4.1028277766392890e-01 -7.9906718404861043e-01
|
||||
34 9.3511606834735261e-01 9.9560612334916865e-03 -4.4906889641832226e-01
|
||||
41 1.2072860100394289e-01 -4.8949150979448597e-01 -1.3327122908148614e-01
|
||||
42 4.9837323154800983e-01 7.1268730233784450e-01 5.0839388641850825e-01
|
||||
43 4.7552183906336354e-01 2.2253026044651936e-01 2.3144979242640051e-01
|
||||
45 -1.0693166835880621e+00 1.5621656404253007e-01 2.7928173363139797e-01
|
||||
46 1.7624715562970680e-01 -6.2037140167759158e-02 -1.4161257902108665e-01
|
||||
47 -3.2453071036245351e-01 9.4068735947980930e-01 -3.0837107830047650e-01
|
||||
48 -1.5411909963126691e-01 -1.2869346629638345e+00 4.4935345650188241e-01
|
||||
59 -2.6491714378451203e-01 1.0177801849126309e+00 -1.1679599616063263e+00
|
||||
20 8.9690245559580983e-01 2.7650321162178593e-01 1.6742357523983106e-01
|
||||
50 -1.3303886789107711e+00 -1.5529990630085266e-01 -2.8542234965068802e-02
|
||||
51 -4.8616303965670210e-01 -1.6884797590336122e+00 -2.1451907338099307e-01
|
||||
52 -5.5507159877409340e-01 -6.3158334141685812e-03 -9.1783099618205932e-01
|
||||
53 7.2162860267616891e-01 4.8731569491245130e-02 2.4867359067732797e-01
|
||||
54 1.6630642051274069e-01 -4.2638144910712272e-01 -2.6445598382019220e-01
|
||||
55 -2.0441134825607365e-01 4.5571040697754533e-01 -2.2213597629159157e-01
|
||||
56 -8.4770718683342461e-02 -4.9111916806236844e-01 3.1712955345569516e-01
|
||||
58 4.5871927259400364e-01 1.7620394341774248e-01 5.8850475701154548e-01
|
||||
28 1.4145500088357499e-01 5.7253619379976384e-01 -1.1163727029218857e+00
|
||||
57 -1.5333081269513615e-01 3.7092192234165755e-01 1.1758956057185933e-01
|
||||
61 -1.4701078368063907e+00 -7.2902106713784864e-01 -4.0309074079071339e-01
|
||||
62 -2.6746099007558671e-01 2.8111186444558228e-01 1.6204174885500391e-01
|
||||
63 3.3266077763541602e-01 -8.0829458064608550e-01 6.1676384476099411e-01
|
||||
64 2.5167391424034580e-01 2.2796564437912092e-01 -1.2890802392853251e+00
|
||||
run_vdwl: -313.860787111984
|
||||
run_coul: 0
|
||||
run_stress: ! |-
|
||||
-1.6823263768839590e+02 -1.6768999741246441e+02 -1.7052199674722613e+02 1.6390291310249023e+00 -1.1679505157505281e+01 8.3282156133592133e-01
|
||||
run_forces: ! |2
|
||||
2 1.3393970551420284e+00 -2.7348631215722752e-01 8.7656003775331692e-01
|
||||
4 1.9796308588264225e-01 -1.0920991675744256e+00 -2.9042664590850975e-01
|
||||
5 -6.7902502869429027e-01 5.8080225827896559e-01 4.0066326010564079e-01
|
||||
6 -2.8452906920996102e-01 -5.0017962437035768e-02 3.5551058835958232e-01
|
||||
7 5.8572168296208360e-01 1.2639982283069465e-01 1.0942191505502643e+00
|
||||
8 5.4834728892347584e-01 3.9763083138085875e-01 -2.0200953434963598e-01
|
||||
9 -6.6261848607216822e-01 8.6602325540039729e-02 7.1554334663115393e-01
|
||||
10 -5.5929477357757118e-01 -7.1960607796533893e-01 -1.4907414660880589e-01
|
||||
11 -3.3250197475214827e-01 -1.6273909853793533e-01 5.7153160717989926e-01
|
||||
12 5.5602077298874542e-01 -2.0379120447095356e-01 7.8985281507950367e-02
|
||||
13 4.7488904633716533e-01 -6.2440285917525329e-01 -3.7631163832662479e-01
|
||||
14 -2.0610060963339505e-01 -2.7580114393155308e-01 -4.0418688109324974e-02
|
||||
15 2.7393999196675356e-01 9.3896441261293845e-02 3.7977584906644268e-02
|
||||
16 -2.5162414216378948e-01 -3.7770879299724180e-01 -9.8237995213577300e-01
|
||||
17 4.1878095558303929e-01 8.5733098228963911e-02 9.3859066560991833e-01
|
||||
27 3.1723991553363523e-01 8.0839985005492676e-01 -1.3402533180051507e-01
|
||||
33 -8.1203720540168001e-01 -2.5922326579699062e-02 -5.4822243399849613e-01
|
||||
44 2.7168883603989724e-02 6.3755616007026894e-01 3.1020253558756594e-01
|
||||
3 1.5707457437048239e-01 8.1153282312124486e-01 -9.7289808708836922e-01
|
||||
18 -7.2471999968184031e-01 -4.0664314267379442e-01 -3.4553226041629270e-01
|
||||
19 -4.8747030705768912e-02 -6.2356184236365286e-01 2.0727293941392799e-01
|
||||
21 -1.9258237982505166e-01 1.5417385585229759e-01 8.4979292938095119e-01
|
||||
22 9.6738761320018796e-01 1.7095434510575469e-01 1.6518343230446453e-01
|
||||
23 2.9641139306938402e-01 -6.4726570340463585e-02 -5.2331086264611826e-01
|
||||
24 3.1197417779939834e-01 -1.0653721542318437e+00 2.4613274275617086e-01
|
||||
26 6.6963886061060252e-01 2.7536385988334566e-01 -1.3921312434497593e-01
|
||||
49 -9.0057579467427185e-01 9.1799859977308063e-01 2.2038703217227917e-01
|
||||
1 4.8643934396600130e-01 -9.1232450634319884e-01 -6.2309984412029351e-01
|
||||
29 -2.8301112181298715e-01 -2.8409154360132843e-01 -5.7362916394254039e-02
|
||||
30 -3.1800816279770322e-01 -1.4722530973270934e-01 -7.2299290402477553e-02
|
||||
31 3.7785481684837974e-01 7.8531092069256681e-03 2.0510530482170064e-01
|
||||
32 7.8568752952762599e-01 3.7621476517704400e-01 -2.2195280731906686e-01
|
||||
60 1.7321224005276470e-02 8.9299454909940190e-01 6.4704757395763857e-01
|
||||
25 -1.3222171952250339e-01 1.9287768100206326e-01 -1.0687924976834715e-01
|
||||
35 -3.0228327958249046e-01 7.6823370462453611e-01 1.9710205023672339e-01
|
||||
36 -9.1006885272139959e-01 2.2243300075122782e-01 -1.9589762228314500e-01
|
||||
37 1.4230427618173391e-01 -6.5153952938074511e-01 3.9917398015950634e-01
|
||||
38 -1.1292153420865634e+00 4.0635985553749920e-01 3.6653397360164197e-01
|
||||
39 7.7368280707787718e-01 3.3584965342664047e-01 7.5797843838218371e-01
|
||||
40 2.5675885918999680e-01 4.4146399818678894e-01 -7.5832679932908920e-01
|
||||
34 9.0377460914505237e-01 2.3552141752345435e-03 -5.4249134913710195e-01
|
||||
41 7.9683402196387781e-02 -5.0998040783871934e-01 -1.6942098992427415e-01
|
||||
42 5.3489699626166898e-01 6.2583730851285024e-01 5.3150208371900720e-01
|
||||
43 4.3150956143664604e-01 3.4250825988285294e-01 1.8713887101525389e-01
|
||||
45 -1.0266429053965518e+00 1.6282994454776395e-01 2.4889701484354437e-01
|
||||
46 1.6312811693107243e-01 -4.4541539004164986e-02 -1.6364110665168197e-01
|
||||
47 -3.2467151696196184e-01 8.6794246035160338e-01 -1.8425592835579940e-01
|
||||
48 -2.3621112329277294e-01 -1.1969456647848244e+00 5.3625977722340679e-01
|
||||
59 -3.2367381008922569e-01 9.9079888938550253e-01 -1.1595418529236365e+00
|
||||
20 8.1231821717085750e-01 2.8338281302863888e-01 2.3413423145833803e-01
|
||||
50 -1.3715616895198379e+00 -1.6292020343939573e-01 -1.9130780323660446e-02
|
||||
51 -4.9091785462224702e-01 -1.7653059189178366e+00 -1.9135186975074114e-01
|
||||
52 -6.0209469440153063e-01 -2.7450279959428697e-02 -9.4957073476771980e-01
|
||||
53 8.3244449885719096e-01 8.5426208281090654e-02 2.2294898130454177e-01
|
||||
54 1.2671625051150670e-01 -4.6286116542115052e-01 -3.0047463370941307e-01
|
||||
55 -1.7627349548864624e-01 5.2996202650720814e-01 -2.6201655394381895e-01
|
||||
56 -1.0703773816343104e-01 -5.0757761020025316e-01 2.9114207851626195e-01
|
||||
58 4.7688344146622963e-01 1.9738924583394712e-01 6.4289279657826992e-01
|
||||
28 1.6455519331940571e-01 5.7894206248936431e-01 -1.1166986726492978e+00
|
||||
57 -1.0905709388422054e-01 3.2808607558617775e-01 1.2346604726903815e-01
|
||||
61 -1.4935302461803932e+00 -7.9239986965629849e-01 -4.4857034231877757e-01
|
||||
62 -2.1277755172895357e-01 2.1138904089935556e-01 1.6557437926064877e-01
|
||||
63 3.6167814594592884e-01 -7.6209767583855903e-01 6.3677139949544848e-01
|
||||
64 3.3402210463290194e-01 1.9496574167957959e-01 -1.2154160662568430e+00
|
||||
...
|
||||
Reference in New Issue
Block a user