diff --git a/unittest/force-styles/CMakeLists.txt b/unittest/force-styles/CMakeLists.txt index e3ca515d09..15db8da050 100644 --- a/unittest/force-styles/CMakeLists.txt +++ b/unittest/force-styles/CMakeLists.txt @@ -22,7 +22,7 @@ foreach(TEST ${MOL_PAIR_TESTS}) WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) endforeach() -# tests for atomic systems and related pair styles +# tests for metal-like atomic systems and related pair styles file(GLOB ATOMIC_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/atomic-pair-*.yaml) foreach(TEST ${ATOMIC_PAIR_TESTS}) string(REGEX REPLACE "^.*atomic-pair-(.*)\.yaml" "AtomicPairStyle:\\1" TNAME ${TEST}) @@ -31,6 +31,15 @@ foreach(TEST ${ATOMIC_PAIR_TESTS}) set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") endforeach() +# tests for Si-like manybody systems and related pair styles +file(GLOB MANYBODY_PAIR_TESTS LIST_DIRECTORIES false ${TEST_INPUT_FOLDER}/manybody-pair-*.yaml) +foreach(TEST ${MANYBODY_PAIR_TESTS}) + string(REGEX REPLACE "^.*manybody-pair-(.*)\.yaml" "ManybodyPairStyle:\\1" TNAME ${TEST}) + add_test(NAME ${TNAME} COMMAND pair_style ${TEST} + WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}) + set_tests_properties(${TNAME} PROPERTIES ENVIRONMENT "LAMMPS_POTENTIALS=${LAMMPS_POTENTIALS_DIR}") +endforeach() + # bond style tester add_executable(bond_style bond_style.cpp) target_link_libraries(bond_style PRIVATE lammps style_tests) diff --git a/unittest/force-styles/tests/atomic-pair-adp.yaml b/unittest/force-styles/tests/atomic-pair-adp.yaml new file mode 100644 index 0000000000..9b0f8a4a88 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-adp.yaml @@ -0,0 +1,89 @@ +--- +lammps_version: 5 May 2020 +date_generated: Tue May 26 18:05:10 202 +epsilon: 1e-13 +prerequisites: ! | + pair adp +pre_commands: ! "" +post_commands: ! "" +input_file: in.metal +pair_style: adp +pair_coeff: ! | + * * AlCu.adp Al Cu +extract: ! "" +natoms: 32 +init_vdwl: -96.3621905354495 +init_coul: 0 +init_stress: ! |2- + 1.0950940963019309e+02 9.8793143617200286e+01 8.2868514028589203e+01 4.4674243524583641e+00 -1.6359979177752422e+00 3.1824061950082316e+00 +init_forces: ! |2 + 1 2.6418556012240524e+00 3.0791110120727834e+00 -4.3456214378906044e-01 + 2 -1.2141845894013787e+00 -1.6357864402684945e+00 9.8797759298830901e-01 + 3 -2.5754585792526252e-01 1.9004324101935111e+00 -5.7788457649458524e-01 + 4 1.2215481704788278e-01 -4.8576918398407010e-01 -1.9299014100870855e+00 + 5 -8.1727258278999071e-01 4.5832448973069297e+00 1.2611240957594481e+00 + 6 1.4635484515168800e+00 3.3535268222650072e+00 1.2576763798236709e-01 + 7 -1.4488054805439372e+00 2.9651178960391880e+00 6.4858435580248630e-01 + 8 -1.3770073607813824e+00 -1.5703153898762934e+00 3.3102239898170727e-01 + 9 -1.3697614207094917e+00 -2.2764220743553989e+00 -2.0310472165159137e+00 + 10 -4.9802855878506413e-01 -7.6763046573537241e-01 -2.9361965034325213e+00 + 11 -1.4230052677849754e+00 -5.0334859786147721e+00 2.8633312080499653e+00 + 12 -1.2106526197639287e+00 -3.0856321145554388e+00 5.1256612481593822e-01 + 13 7.8581642020687426e-01 1.0242142380756333e-01 -1.0380200691043213e+00 + 14 1.4047063541049598e+00 2.4026617055765678e-01 1.2109818633912310e+00 + 15 -1.1690767391691688e+00 9.4066356394858985e-01 -1.5653707286463201e+00 + 16 4.2254765660007410e+00 -3.4672026225176471e+00 1.6342523174158279e+00 + 17 2.1343541245137030e+00 4.9430135580079071e+00 1.1900581236812249e+00 + 18 -4.2337122974188954e+00 -1.3525510756568251e+00 -1.5575745101497862e+00 + 19 -3.1543746354852455e+00 -2.5620907532907506e+00 3.6408570868350071e-01 + 20 3.8637992201883486e-01 1.0619428905966560e-01 -8.0546718010180995e-01 + 21 2.7369023483518196e+00 3.0915007072198715e+00 9.1269055562841117e-01 + 22 1.6989958841939415e-01 -2.8093680327172268e+00 -8.3168495193076331e-01 + 23 1.2348249856632112e+00 1.2864017252777045e+00 -2.8129726341997441e+00 + 24 3.3579423586745953e+00 2.1120501164465693e+00 2.5290197681570179e+00 + 25 2.6074130223214920e+00 5.3982471417457190e-01 -1.5085445988708297e+00 + 26 -1.2888296180198777e+00 -2.4575650778301750e+00 3.2508326993677845e+00 + 27 -5.9891527786658016e-01 -1.9133108276730251e+00 -1.6067572074939560e+00 + 28 8.5820468629457602e-01 1.5139451363119676e+00 1.9835666715849922e+00 + 29 5.0935904713279445e-01 3.5669579148382082e+00 -7.4244727417423911e-02 + 30 -1.0514674962209756e+00 4.6022227597482734e-01 -1.6698279858900587e+00 + 31 -1.4488194920959718e+00 -3.1789190528067137e+00 2.9594105842256515e+00 + 32 -2.0773789987296838e+00 -2.1888455436203138e+00 -1.3852152623916831e+00 +run_vdwl: -97.2840335101252 +run_coul: 0 +run_stress: ! |2- + 1.0925403884890126e+02 1.0018439642388212e+02 8.3068253121729811e+01 4.5993272946160433e+00 -1.7799394161194859e+00 2.9390998409508358e+00 +run_forces: ! |2 + 1 2.4064978281383116e+00 2.8310326936438877e+00 -3.5810016705697367e-01 + 2 -1.1261310132338069e+00 -1.5312320923043055e+00 9.6952704543098811e-01 + 3 -2.4650555117225181e-01 1.8315233906328920e+00 -5.7634113367450002e-01 + 4 1.2242282478350608e-01 -4.3211338579366498e-01 -1.8416879128899488e+00 + 5 -7.0953596594993995e-01 4.3872501528819772e+00 1.2198764107921147e+00 + 6 1.4355778194846196e+00 3.1230427942640886e+00 1.0460063095047266e-01 + 7 -1.3416390203108872e+00 2.8948917966566108e+00 5.2646849990322797e-01 + 8 -1.4007930720394097e+00 -1.5230294132832771e+00 3.4579502678166296e-01 + 9 -1.2622837538049017e+00 -2.2231298677487961e+00 -2.0045399334221412e+00 + 10 -4.3913922697311669e-01 -9.0840973588166463e-01 -2.8218327626483251e+00 + 11 -1.3147642860228517e+00 -4.8236401147771337e+00 2.6871309117513680e+00 + 12 -1.0957379311264326e+00 -2.9278906379066498e+00 4.6929334188560934e-01 + 13 6.7249226506672344e-01 1.1483409210433106e-01 -9.6784482414126272e-01 + 14 1.4106438235859298e+00 3.6819359106125810e-01 1.1836433781724227e+00 + 15 -1.0871174078364445e+00 8.4370127310773335e-01 -1.4801691474240857e+00 + 16 3.8907862703737037e+00 -3.3139955888245916e+00 1.5672229237406345e+00 + 17 2.1444955824270222e+00 4.8533155990282646e+00 1.0545502443590111e+00 + 18 -4.0554294388745866e+00 -1.3079577852355624e+00 -1.5174362521234366e+00 + 19 -3.0072194753444514e+00 -2.4667032104263260e+00 3.5614927986445716e-01 + 20 3.5586969111907174e-01 1.4473797586761281e-01 -8.3789376744459909e-01 + 21 2.6413106532436315e+00 2.9469445429824588e+00 8.5617991697448781e-01 + 22 2.2100391009224801e-01 -2.6566634187479758e+00 -8.0101369565518421e-01 + 23 1.1776903128486964e+00 1.3203050720866989e+00 -2.6493524059502667e+00 + 24 3.1945792941270805e+00 2.0791083868152311e+00 2.4754363069038008e+00 + 25 2.4537864834143148e+00 5.5354561408985292e-01 -1.4374704915688303e+00 + 26 -1.2204586684158216e+00 -2.3600757011587330e+00 3.1427413394695853e+00 + 27 -5.5338014379062539e-01 -1.9087190309620143e+00 -1.5736095755530599e+00 + 28 7.8017213821606735e-01 1.4703377685237793e+00 1.9909979967943472e+00 + 29 4.4948816191724444e-01 3.3942012039423943e+00 3.4685365598763132e-03 + 30 -1.0472698350323018e+00 4.0806056721724765e-01 -1.6032550490562876e+00 + 31 -1.4002064035600614e+00 -3.0959067091238390e+00 2.8187227270565738e+00 + 32 -2.0492058653502760e+00 -2.0855598227317866e+00 -1.3012573987817382e+00 +... diff --git a/unittest/force-styles/tests/atomic-pair-atm.yaml b/unittest/force-styles/tests/atomic-pair-atm.yaml new file mode 100644 index 0000000000..aea29b673e --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-atm.yaml @@ -0,0 +1,91 @@ +--- +lammps_version: 5 May 2020 +date_generated: Tue May 26 18:19:54 202 +epsilon: 5e-12 +prerequisites: ! | + pair atm +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.metal +pair_style: atm 12.0 5.0 +pair_coeff: ! | + * * * 25.0 +extract: ! "" +natoms: 32 +init_vdwl: 4.29790007480121 +init_coul: 0 +init_stress: ! |2- + 1.2907320878711678e+01 1.2784310537300177e+01 1.2989469257199106e+01 3.2388109042463260e-02 4.8727763023580862e-03 -4.0982848248419549e-03 +init_forces: ! |2 + 1 3.5581409515979601e-02 6.6170603930536254e-02 -1.9657602591644043e-02 + 2 -4.0181790045265731e-02 -2.0892933124588189e-02 4.3515647665365753e-02 + 3 -5.2873801996566078e-02 1.9415917918634595e-01 -3.9730705882249660e-02 + 4 4.3221201173691610e-02 -5.3912532143246582e-03 -3.2281153069682836e-02 + 5 -1.8387318177822624e-02 8.7317610234375787e-02 2.7969018153540259e-02 + 6 2.6185663882376260e-02 3.5171102644862277e-02 -5.1219375613743021e-03 + 7 -3.1490819881942640e-02 6.5956101386308016e-02 6.8677867158615392e-03 + 8 -1.9771689987523610e-02 -3.7594921850371769e-02 -8.4307495282797650e-03 + 9 4.7919820371530121e-04 -5.9529779739449271e-02 4.5230340595518318e-03 + 10 -3.8804555986763328e-02 -4.6922196051675163e-02 -1.0797129016352182e-01 + 11 -3.2826076903999080e-02 -7.5503308259920576e-02 1.1970705076231533e-02 + 12 -2.4613812864747092e-02 -6.7239447290304469e-02 -9.0121820237178494e-03 + 13 2.7089300794964806e-03 -1.4528071587921704e-02 -2.7347662355917620e-02 + 14 2.7986260739369110e-02 -6.5461527447112561e-02 7.5534446982419956e-02 + 15 1.9271005231787620e-03 7.2359472904105380e-03 -3.0781693569678650e-02 + 16 1.1687070682628822e-01 -6.4312104712192772e-02 2.1309553149323875e-02 + 17 1.0888534531464095e-02 1.0454723570267324e-01 3.5614863964300483e-02 + 18 -9.1983745551187018e-02 3.5982768868181726e-02 -6.5770192983863413e-02 + 19 -9.7745812634025681e-02 -2.8662838433594975e-02 4.2884191392092347e-02 + 20 6.6929579981924369e-03 -1.1324028905164241e-03 1.4621781626674010e-02 + 21 9.8648813214533046e-02 3.7753727846415210e-02 -2.4132398124233179e-02 + 22 7.8439198831445310e-03 -6.0335873260805896e-02 1.9437161621838246e-02 + 23 4.6614292744932499e-02 1.1857041206603151e-01 -3.3964248081929875e-02 + 24 7.7454114924576462e-02 5.7378617647303773e-02 5.6931300289059149e-02 + 25 6.9887613104710547e-02 -4.2398102358800677e-02 -3.5028752068428398e-02 + 26 -1.6224830127918644e-02 -1.1761564791910283e-01 1.0092892057253366e-01 + 27 1.4972600768275168e-02 2.8960710760345877e-02 1.1372156522297028e-02 + 28 8.8185313442822003e-02 2.8854403352889186e-03 4.1475457222057879e-02 + 29 -1.5664166042089471e-02 4.4232213894541059e-02 -5.4316410243832438e-03 + 30 -5.4737231063771909e-02 -7.4768574267284921e-04 -7.9319198647640782e-02 + 31 -1.6935816002065361e-02 -1.0547543496314456e-01 5.0982604012348082e-02 + 32 -1.2390716429105794e-01 -7.2578142947119742e-02 -4.1957221348949782e-02 +run_vdwl: 4.29678520905175 +run_coul: 0 +run_stress: ! |2- + 1.2902501676629520e+01 1.2783007042632454e+01 1.2985558162203775e+01 3.1902451318206584e-02 4.9692682027741341e-03 -4.5841675964141118e-03 +run_forces: ! |2 + 1 3.3734691997181203e-02 6.5926666157357816e-02 -2.0212661794738487e-02 + 2 -4.0243038944484999e-02 -2.0489733787140557e-02 4.3944476008022572e-02 + 3 -5.2124466923619217e-02 1.9244290660437285e-01 -4.0102595899321400e-02 + 4 4.3912830867371563e-02 -5.0564625615345709e-03 -3.2091995790436166e-02 + 5 -1.8276949365810320e-02 8.6512717045277576e-02 2.8791766737910139e-02 + 6 2.6660132934969657e-02 3.4027933791671121e-02 -6.0675731973441971e-03 + 7 -3.1808400382727343e-02 6.6249693662560338e-02 5.5345909483010495e-03 + 8 -2.0612413489651919e-02 -3.7877790722024657e-02 -8.5691734712158591e-03 + 9 1.2263382774671270e-03 -5.9895799055484623e-02 4.0588659240649401e-03 + 10 -3.7440753216426176e-02 -4.6456691559416383e-02 -1.0636399332268090e-01 + 11 -3.2661856092849051e-02 -7.5500387920977463e-02 1.1885632033435473e-02 + 12 -2.3166162640220526e-02 -6.6740696046220585e-02 -9.2808128163209339e-03 + 13 1.7535325333773860e-03 -1.4604621599631754e-02 -2.7610891988407594e-02 + 14 2.8149735580433134e-02 -6.3563214206855748e-02 7.4492378499084966e-02 + 15 2.4305838534998442e-03 7.1135700954773600e-03 -3.0207324091680986e-02 + 16 1.1449426216077799e-01 -6.3461697505436884e-02 2.0756074304336219e-02 + 17 1.1714556130218040e-02 1.0446430266193403e-01 3.6365861543390894e-02 + 18 -9.2367659037495664e-02 3.6774544203677408e-02 -6.6049192627083544e-02 + 19 -9.7706710589851697e-02 -2.9443191787610248e-02 4.2123682373641815e-02 + 20 5.8042341223428712e-03 -1.2104389541143005e-03 1.4565283993158821e-02 + 21 9.7577971934171351e-02 3.6678603760412057e-02 -2.4126944368435588e-02 + 22 8.4457546203480730e-03 -5.9921078808321059e-02 2.0335050625926256e-02 + 23 4.7688299465539027e-02 1.1877198168582574e-01 -3.2379193036300082e-02 + 24 7.7970150423267132e-02 5.7667199610007810e-02 5.7146883072702444e-02 + 25 7.0271860854181273e-02 -4.2706597092193072e-02 -3.4975460737548668e-02 + 26 -1.5841314381102450e-02 -1.1690659586025803e-01 1.0077570722559201e-01 + 27 1.5231359666175337e-02 2.9284322474196281e-02 1.0711563735310445e-02 + 28 8.8436437677884325e-02 3.5038915629166797e-03 4.1361615934702271e-02 + 29 -1.6414684901000294e-02 4.4551861225322273e-02 -4.6093104191993100e-03 + 30 -5.5028163808135369e-02 -1.3942838232525647e-03 -7.8635287340677290e-02 + 31 -1.7126389022898446e-02 -1.0598042766439184e-01 5.0743125098716896e-02 + 32 -1.2468377030293323e-01 -7.2760485586144660e-02 -4.2310147156906106e-02 +... diff --git a/unittest/force-styles/tests/data.manybody b/unittest/force-styles/tests/data.manybody new file mode 100644 index 0000000000..aa077ac0cf --- /dev/null +++ b/unittest/force-styles/tests/data.manybody @@ -0,0 +1,164 @@ +LAMMPS data file via write_data, version 5 May 2020, timestep = 0 + +64 atoms +8 atom types + +0.0000000000000000e+00 1.0862000000000000e+01 xlo xhi +0.0000000000000000e+00 1.0862000000000000e+01 ylo yhi +0.0000000000000000e+00 1.0862000000000000e+01 zlo zhi + +Masses + +1 28.06 +2 28.06 +3 28.06 +4 28.06 +5 28.06 +6 28.06 +7 28.06 +8 28.06 + +Pair Coeffs # zero + +1 +2 +3 +4 +5 +6 +7 +8 + +Atoms # atomic + +1 1 1.0821582679234250e+01 1.0768089890052606e+01 5.2782114154092112e-02 -1 -1 0 +2 2 1.2644623589070805e-01 2.6973866151300663e+00 2.6838404910230733e+00 0 0 0 +3 3 2.6886015615971299e+00 1.0779945762964871e+01 2.8299381505970089e+00 0 -1 0 +4 4 2.8329007005604918e+00 2.6690743201866627e+00 1.2359937723893642e-01 0 0 0 +5 5 1.5213921972716424e+00 1.2921595444932625e+00 1.3789642982618950e+00 0 0 0 +6 6 1.4860425041058531e+00 3.8853665070739183e+00 3.9153843913498028e+00 0 0 0 +7 7 4.1419871594220101e+00 1.4231884057342254e+00 3.8965351751257127e+00 0 0 0 +8 8 4.0916002382684269e+00 4.0857045774480580e+00 1.4818331695143521e+00 0 0 0 +9 1 5.4332483929070872e+00 1.8873958941024710e-01 1.4627921802284161e-01 0 0 0 +10 2 5.4368414340977749e+00 2.8924828813043342e+00 2.8667860819470539e+00 0 0 0 +11 3 8.1119493800203539e+00 1.0773000209952240e-01 2.5336452866728161e+00 0 0 0 +12 4 8.2955426243976884e+00 2.8748882519562673e+00 3.8350628986186623e-02 0 0 0 +13 5 6.7320798601505025e+00 1.3027095494870840e+00 1.4928982294197886e+00 0 0 0 +14 6 6.8742317689794499e+00 3.9653412376102484e+00 4.0506805154464347e+00 0 0 0 +15 7 9.6779045786138891e+00 1.1702527636124300e+00 4.0071980341104547e+00 0 0 0 +16 8 9.4540589455765716e+00 4.1121983054349887e+00 1.1619194458593471e+00 0 0 0 +17 1 1.0803705461284940e+01 5.2746878159845654e+00 6.1123252595366578e-02 -1 0 0 +18 2 1.4726683047938480e-01 8.0601198670201093e+00 2.5246050069821555e+00 0 0 0 +19 3 2.7558004708887545e+00 5.5610142272980951e+00 2.6646181990826121e+00 0 0 0 +20 4 2.9144739608014811e+00 8.3018591904953851e+00 1.0783914655958263e+01 0 0 -1 +21 5 1.2910071356246513e+00 6.6414284435159896e+00 1.3243501732305625e+00 0 0 0 +22 6 1.4393274075135483e+00 9.3757380802070216e+00 4.1734140393865129e+00 0 0 0 +23 7 3.8748234996653967e+00 6.6345588763271506e+00 4.1830344304096814e+00 0 0 0 +24 8 4.0077815606028455e+00 9.5761890520229667e+00 1.2373973499758391e+00 0 0 0 +25 1 5.3669071758277278e+00 5.4229041366278681e+00 1.0794824304575485e+01 0 0 -1 +26 2 5.4196958007648099e+00 8.1568234541650497e+00 2.6217941520038499e+00 0 0 0 +27 3 8.1026284023132771e+00 5.2810576792517949e+00 2.6349151849110681e+00 0 0 0 +28 4 8.1262346520143254e+00 7.9467964047716446e+00 1.0843674997034331e+01 0 0 -1 +29 5 6.9361807905637809e+00 6.6580470054546828e+00 1.4325206768451122e+00 0 0 0 +30 6 6.9233840741657815e+00 9.4991345042823276e+00 4.0971134730800349e+00 0 0 0 +31 7 9.6892812976096909e+00 6.6097689260640271e+00 3.9383403581013390e+00 0 0 0 +32 8 9.6562735184356683e+00 9.3635243482716728e+00 1.3817214020043478e+00 0 0 0 +33 1 1.0700092384318864e+01 1.8703247149802406e-02 5.3764748467288328e+00 -1 0 0 +34 2 1.0698092821152924e+01 2.7275451171938538e+00 8.1887846771042252e+00 -1 0 0 +35 3 2.5595904516932046e+00 2.8221607687054950e-02 8.0670603963325540e+00 0 0 0 +36 4 2.8214419517898661e+00 2.8818837322808726e+00 5.4423884446264195e+00 0 0 0 +37 5 1.3722461913183779e+00 1.3952374879780634e+00 6.8409604473096373e+00 0 0 0 +38 6 1.4876249878676027e+00 4.0821710907970186e+00 9.4410230254944292e+00 0 0 0 +39 7 3.9110806914297074e+00 1.3781808590946862e+00 9.6856988043922243e+00 0 0 0 +40 8 3.9440249581294013e+00 4.1879712808554626e+00 6.9093173377591039e+00 0 0 0 +41 1 5.5141663269005559e+00 1.7645621764308600e-01 5.5306499273458725e+00 0 0 0 +42 2 5.5985780491752450e+00 2.7997724883389998e+00 8.1142115135675805e+00 0 0 0 +43 3 8.0688992871690530e+00 1.6481945028752995e-01 8.2670009825157464e+00 0 0 0 +44 4 8.0871061461850093e+00 2.8829989314598494e+00 5.3855410456855504e+00 0 0 0 +45 5 6.9864811057959368e+00 1.4244451123004291e+00 6.9335024333115447e+00 0 0 0 +46 6 6.7189272164787059e+00 4.1617273576112819e+00 9.3431993728237934e+00 0 0 0 +47 7 9.3396936544866520e+00 1.2592509571339474e+00 9.6308365502537168e+00 0 0 0 +48 8 9.3844506274835222e+00 4.2051961155365900e+00 6.8071138234708295e+00 0 0 0 +49 1 1.7248042280435583e-01 5.5094660728082365e+00 5.4102856880367201e+00 0 0 0 +50 2 3.7450733705167986e-02 7.9809813827585803e+00 8.2751000234673722e+00 0 0 0 +51 3 2.7655331604154934e+00 5.5383271031991237e+00 7.9931234676757006e+00 0 0 0 +52 4 2.5155467702746610e+00 8.3325680062258929e+00 5.4759806385883039e+00 0 0 0 +53 5 1.1807952451962258e+00 6.7101860129653650e+00 6.7638199088792641e+00 0 0 0 +54 6 1.1959471910773762e+00 9.6844404374641329e+00 9.5649324596695067e+00 0 0 0 +55 7 4.1090326500366361e+00 6.9877491657431232e+00 9.6832286446741698e+00 0 0 0 +56 8 4.0458419253065214e+00 9.6567386267038486e+00 6.8650990115647899e+00 0 0 0 +57 1 5.4797685959081948e+00 5.4847914290343374e+00 5.5035477801042365e+00 0 0 0 +58 2 5.2795203845652381e+00 8.2286033879565554e+00 8.0581413858307709e+00 0 0 0 +59 3 8.0498475764577027e+00 5.3937175246191762e+00 8.3399362744881937e+00 0 0 0 +60 4 8.3304289868175641e+00 8.2409814428195727e+00 5.3806094685744537e+00 0 0 0 +61 5 6.9330690971130133e+00 6.7598151784069209e+00 6.8812034851184363e+00 0 0 0 +62 6 6.9458643451878403e+00 9.3250495720304549e+00 9.6826571158517201e+00 0 0 0 +63 7 9.3283809458502258e+00 6.9575569047261068e+00 9.4418977316662893e+00 0 0 0 +64 8 9.4282304328065276e+00 9.4433841793067455e+00 6.6169016084578596e+00 0 0 0 + +Velocities + +1 -7.6695811444905315e-01 8.8776500375415912e-01 -4.6748679865524317e-01 +2 -4.2174334498042004e-01 2.6596349461961127e-01 -1.1334804338647457e+00 +3 3.1092663150899669e+00 -3.2607896569135373e+00 -4.5472992935642453e-01 +4 -1.0033967676892164e+00 -4.0701495139485546e+00 3.0519108521711837e+00 +5 2.1876978647560312e+00 -1.8528542484907762e+00 5.5868611584263783e-01 +6 -5.8915345282488856e+00 -1.2670766284310366e+00 -1.4548236578657073e-01 +7 -7.4671607451840827e-01 -2.3224748454458921e+00 2.9040191974877243e+00 +8 8.8344717384787486e-01 2.1131388234004187e+00 -2.6319923612777498e+00 +9 -1.4945940737308610e+00 2.4036759792415352e+00 2.9873898113274451e+00 +10 -2.3062527275180000e-02 6.3069649849804210e-01 -4.6199114681815372e+00 +11 3.8719801571165269e-01 -2.6757201256087666e+00 -2.8351493398548979e+00 +12 3.1622414879535530e+00 1.1788951785955282e-01 -1.6811026088924106e+00 +13 -4.9777200700829107e+00 1.0067220620999075e-01 -1.1749631996478570e-01 +14 1.6098573779552736e+00 -1.4257777445753939e+00 9.3729752744584949e-01 +15 -1.9671428383911080e-01 -1.1467725283686230e+00 -7.1090487650568090e-01 +16 2.4293095169865944e+00 -2.2853507053089284e+00 3.6552591604907518e+00 +17 2.1486682069514684e-01 6.5398679889262946e-03 -7.8674906209013318e-01 +18 -5.9695750825985816e-01 -3.8903164843963536e+00 7.0106707544958913e-01 +19 1.8513305622305032e+00 2.7457421924307135e+00 -2.6843196517815027e-01 +20 4.6472920038025278e-02 3.3363247063995392e+00 -7.5654131995610463e-01 +21 2.0461345318527768e+00 6.5187960424485167e+00 2.2781592760522332e-01 +22 -3.2896669679401891e-01 -4.6935568644796639e+00 2.6343294291762615e-01 +23 -2.0431037382403300e-01 -1.1908279321425959e+00 -2.1024589473753172e+00 +24 -6.1675703823018013e+00 3.7268908602022122e+00 2.2946207883205223e+00 +25 9.8131185739798532e-01 1.0773612880108889e-01 1.7659001559413789e+00 +26 2.5123700267960087e+00 -9.7029098941340775e-01 -3.7611190518657027e+00 +27 -2.8065233782242118e+00 2.7735023884863090e+00 -5.7440441416815013e-01 +28 -2.8351435666922815e+00 -2.4736491871242201e+00 -2.7770228999188280e+00 +29 -6.1233333948487512e-01 -1.4612515482031314e+00 -2.1246997373192005e+00 +30 -1.6587500360685015e+00 1.2439126820981170e+00 4.6333319512528819e+00 +31 -1.6739126871847136e+00 -4.0135139175283019e+00 2.4388454178990426e+00 +32 -1.1634332347436640e+00 -7.7629078403429219e-01 1.2067789175483656e+00 +33 2.8857524470408986e+00 -1.7030276362003458e+00 -2.0845880086526334e+00 +34 3.6831626165197040e+00 -3.5993774010234549e-02 -8.0961124509532045e-01 +35 -2.8770388338755111e+00 3.9112196797609061e-01 -2.6842134469568530e+00 +36 2.3476192919341012e+00 -1.4869539504293825e+00 2.6805229608818411e+00 +37 -1.9857985903088504e+00 3.6532965667626152e+00 7.6783019003634334e-01 +38 -8.6498749460025504e-05 -1.2786473611543103e+00 -2.5574004902042100e+00 +39 3.2183147762059252e+00 2.1412145724457892e+00 -1.3379757716793121e+00 +40 -3.3194222393529000e+00 8.6217442393646981e-01 -9.7775722554209368e-02 +41 -2.4363036081885721e+00 -2.5050089095178842e+00 -1.7152684549177144e+00 +42 -1.8123025300125442e+00 4.1040607170758863e+00 1.8113434768789887e+00 +43 8.2116299357978972e-01 -1.4091949665194181e+00 1.5546533259848685e+00 +44 -1.5106466229056412e+00 -3.7176405569288479e-01 2.9687407194461857e+00 +45 2.0036640890479163e+00 3.4558719013661352e+00 2.4761488653104236e+00 +46 1.1557532358053453e-05 6.8233360706012713e-02 -8.1988351060085085e-01 +47 2.0610372874209806e+00 2.9250619947397714e+00 -4.6246198532284426e+00 +48 3.7769045376898491e+00 -6.2124369701718694e+00 6.5274567582735055e-01 +49 4.6074991208714851e+00 8.2503257645594730e-01 8.5565348020904775e-01 +50 8.5045797019446467e-01 1.5642419476572114e+00 3.4414259937041352e+00 +51 3.0951672150001852e+00 6.4364948036249203e-01 -2.5200572359688507e+00 +52 -3.4329134343428513e-01 -3.5864072102511093e+00 -1.3092330149470974e+00 +53 -4.3836593017980983e+00 -3.3032188251492345e-01 -4.2201800726103427e+00 +54 1.0067907201962536e+00 3.3833856103070516e+00 -4.2244492140600592e-01 +55 1.3872579123070348e+00 8.7826766277411539e-01 -9.4887528280134281e-01 +56 6.9357081915378493e-01 3.8110270186753179e+00 1.4629354931293179e-01 +57 6.6962746178223931e-01 6.6943282268523383e+00 9.9362589535207779e-01 +58 -1.7296381154890770e+00 -5.5052794989092768e-01 2.7151993562471821e+00 +59 1.1683811118902456e+00 -5.6097747254105945e+00 -1.3465121907588353e+00 +60 4.2289642990542493e+00 -5.3831728480380980e-01 3.0410178504652357e+00 +61 8.1393552020156468e-01 -8.8749030091659420e-01 2.4504472860529236e+00 +62 -2.4947166250287984e+00 2.8424666276480779e+00 1.1665977930274425e+00 +63 -8.7979164195267434e-01 2.3389132899677176e+00 3.8359678050967816e-01 +64 -3.3977492794459896e+00 -1.2790636562498856e+00 -2.8439591835333616e-01 diff --git a/unittest/force-styles/tests/in.manybody b/unittest/force-styles/tests/in.manybody new file mode 100644 index 0000000000..b26936784b --- /dev/null +++ b/unittest/force-styles/tests/in.manybody @@ -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.manybody +variable pair_style index 'zero 8.0' + +atom_style atomic +atom_modify map array +neigh_modify delay 2 every 2 check no +timestep 0.0001 +units ${units} +newton ${newton_pair} ${newton_bond} + +pair_style ${pair_style} +read_data ${data_file} diff --git a/unittest/force-styles/tests/manybody-pair-sw-multi.yaml b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml new file mode 100644 index 0000000000..2449a135ae --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-sw-multi.yaml @@ -0,0 +1,155 @@ +--- +lammps_version: 5 May 2020 +date_generated: Tue May 26 18:05:58 202 +epsilon: 2e-08 +prerequisites: ! | + pair sw +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.manybody +pair_style: sw +pair_coeff: ! | + * * CdTe.sw Cd Cd Cd Cd Te Te Te Te +extract: ! "" +natoms: 64 +init_vdwl: 26.7735450040197 +init_coul: 0 +init_stress: ! |2- + 9.2215589743259159e+02 9.2929136989037136e+02 9.3631381668759911e+02 -5.3594035381468430e+00 4.2951811491157862e+01 3.2493816047643775e-01 +init_forces: ! |2 + 2 -3.2460200489793500e+00 -5.2454244934730698e-01 -8.8554577908093124e-02 + 4 -3.7550229530879480e+00 3.9276906070864501e+00 -2.7341852448360364e+00 + 5 -4.9428952375813591e+00 -1.5230856400759230e-01 -5.1101382630543268e-01 + 9 1.2794779935016463e+00 -3.2797474990238538e+00 -5.6200604186324750e+00 + 10 -7.6407515298239637e-01 -3.2691443152328672e+00 -4.3863741561204703e+00 + 13 1.2158031330244996e+00 5.1423663033205678e+00 -2.8966995612129622e+00 + 11 3.3861615867750707e+00 -4.9683858971114292e+00 4.1895205613535911e+00 + 12 -8.2360448938242783e+00 -5.7062639185796451e+00 -1.7633724482362065e+00 + 19 -4.8754191121854851e-01 -1.4191538952970415e+00 -4.3840175796712788e-02 + 21 3.6257760541440107e+00 2.2065869922267831e+00 -4.4279331735523897e+00 + 8 1.4294689068331063e+00 2.2636360745056776e+00 -4.0762210594579216e+00 + 29 -6.4288306313241170e+00 2.1891252257805252e+00 8.0180629914706292e-01 + 16 3.1090011637105852e+00 -2.8708952335092541e+00 6.7224226467307773e+00 + 17 6.0070675731921135e+00 4.3687665039809715e+00 -6.5168175462804641e+00 + 27 2.9196375113283430e+00 3.2105451949929535e+00 4.6622933045440584e+00 + 3 1.8982766778217899e+00 1.4247248986395151e+00 3.3417857760650416e-01 + 18 -2.5811293221725813e+00 1.5826127169940429e+00 4.5091166627861483e+00 + 24 2.9307502716343357e+00 -1.2831272453754801e+00 5.3296902051586885e+00 + 26 8.3947981463781063e-01 -5.9385867219744581e-01 4.9885662492381027e+00 + 1 -2.2842357687112180e-01 4.5711301027610736e+00 1.0663499172221975e+00 + 32 -4.5990540370898660e+00 1.9017862542180055e+00 1.1279561864346763e+00 + 36 -2.1676126497687140e+00 -5.7474381104436114e+00 7.9938381326243613e-01 + 37 -3.1469638906320352e+00 2.3148038858393392e+00 -3.0837091562348684e+00 + 7 -9.1188184724900223e-01 -3.5329926484337690e+00 6.9677168336485051e+00 + 41 -8.9015251000077145e-01 -3.6085163924588057e+00 -3.0489396933152202e+00 + 45 -4.1660294761409054e+00 -3.1889192185217807e-01 -4.5619609508020380e+00 + 15 -4.6359026110831358e+00 7.1029582514682552e+00 -2.3130720807547620e+00 + 33 4.6732735059827046e+00 -4.6315169323752414e-01 4.0035554891858105e+00 + 44 7.3035711284712184e+00 -5.3542243951685702e+00 1.1949352597693155e+00 + 6 -2.4756292474045267e+00 3.2153632611075387e+00 3.1547575563672856e+00 + 49 -5.5900952571860074e+00 -7.0476051494345873e+00 -3.1532606769630389e+00 + 53 4.0050004638824044e+00 4.0608447613902179e+00 3.4204359602701251e+00 + 14 -1.3195428576137587e+00 5.1767642060630443e+00 2.3833307269095259e+00 + 23 5.7665250365337188e+00 5.8416202202466057e+00 1.4055520057744932e+00 + 40 5.7825826990543971e+00 -3.6716637199713942e+00 -2.5446105469850284e+00 + 57 5.6640134231150419e-01 2.7969953024820127e+00 -1.5623865556692038e+00 + 61 -4.0134099768670755e+00 3.6106638794841053e+00 -4.3505503690214633e+00 + 31 -3.4570968391377588e+00 2.0254336267386726e+00 9.7920837703037578e-01 + 48 4.8028621015371495e+00 -2.1678018622276980e+00 -1.2048945707498988e+00 + 22 -4.5482433499807309e+00 4.6101470986115896e+00 -5.0056427898370179e+00 + 52 7.8689290486835999e+00 -4.8945300694074909e+00 3.4814408430853940e+00 + 30 -4.6434600040657710e+00 -1.0277167779353258e-01 -1.1644667817110257e+00 + 56 2.0753540120539835e+00 -7.6011086760469038e-01 -2.5820593578923114e+00 + 60 -4.4328859148421191e+00 -6.9142081266200091e+00 -2.8459986051724675e+00 + 64 3.3607381935199805e+00 3.2378383101927035e+00 8.2922830712908908e+00 + 35 2.3440526742011376e+00 2.0906011640072126e+00 3.1911938441203187e+00 + 39 5.7415977036661667e+00 -9.3203605339588413e-01 -7.1228166877454759e+00 + 42 -8.0640816842653020e+00 -3.7533193854127642e+00 1.3753933975437806e+00 + 34 3.7681877949608844e+00 3.8683708170062236e-01 -1.1310375100028460e+00 + 43 1.5935624218461042e+00 -9.3085936553350273e+00 -6.9183248149807930e-01 + 47 4.5133603899464427e+00 2.5040501555312593e+00 3.0194519497094119e-01 + 38 -2.1812156988259108e+00 -4.7195703108168696e-01 1.0920297748904253e+00 + 51 -1.8258352996541620e+00 1.3105333422172052e+00 7.7936770351283249e+00 + 25 -4.0282792670412881e-01 -3.1185048295924478e-01 2.2254328237573522e+00 + 46 -2.5089483725830446e+00 -3.5357839429318179e+00 8.1445323194595041e+00 + 55 1.0013193616042407e-01 -4.4362680414767386e+00 -5.1340494338819598e+00 + 59 4.7076687123646712e+00 3.7686319760374349e+00 -6.0263320018699726e+00 + 63 6.2441950513095250e+00 -4.6853003614172328e+00 -7.1748142164134499e-02 + 20 -8.5686247583560906e+00 -1.5305219454477976e+00 6.0119182483286393e-01 + 50 -7.4120646899657228e-01 5.2581666380246004e+00 -1.0794641205685305e+00 + 54 2.8871025201085763e+00 -5.6941671339881497e+00 -4.2393473872817040e+00 + 58 5.7691847316800571e+00 -2.1903252845174292e-01 8.9352008938660221e-01 + 62 -5.8762448689533544e+00 5.8942813011991326e+00 -4.1862202974892249e+00 + 28 -6.7825287943553403e-01 5.5346595493857604e+00 4.7360555350433335e+00 +run_vdwl: 19.8072602419103 +run_coul: 0 +run_stress: ! |2- + 9.1390363988714034e+02 9.1951651479659233e+02 9.2668428352248520e+02 -5.2984147862115076e+00 3.7625408334862954e+01 3.2051937916419488e+00 +run_forces: ! |2 + 2 -2.8515988027093400e+00 -6.0968372901702494e-01 1.7256603688253935e-02 + 4 -3.3648566765740400e+00 3.6516610474224414e+00 -2.9098414971322515e+00 + 5 -4.5846512855840436e+00 1.6883148551150473e-02 -4.0868370268280718e-01 + 9 1.0174635499202966e+00 -3.5418896696884814e+00 -5.4414669644351701e+00 + 10 -5.6738756794623413e-01 -3.0401734464229921e+00 -2.9313851917820131e+00 + 13 2.0634964577695856e+00 4.4706508799704379e+00 -2.4133549173203712e+00 + 11 2.5396723941201182e+00 -4.0685321809935306e+00 4.0718488306335860e+00 + 12 -7.4747296390755338e+00 -4.7547264901392232e+00 -1.1281779474673606e+00 + 19 -7.9694360631920147e-01 -1.9592570226038628e+00 1.4219890816089698e-01 + 21 3.2554493726424818e+00 1.5504934323383981e+00 -4.2708579190106590e+00 + 8 7.2611045847713540e-01 1.7131228100338296e+00 -3.3331152296001285e+00 + 29 -5.7282950316123102e+00 2.2415836508890341e+00 7.0497683071922301e-01 + 16 2.7354633120474716e+00 -2.3407336807728365e+00 5.3358536263062000e+00 + 17 4.9869793173076431e+00 3.9083882264254277e+00 -5.4224906421086958e+00 + 27 3.0511331655602310e+00 2.4720858701870370e+00 4.1037460797386682e+00 + 3 1.1146389047910072e+00 1.6614111600330044e+00 6.3676683357797126e-01 + 18 -2.7105387319483438e+00 1.6535632817769448e+00 4.1496667610600042e+00 + 24 3.3200955951465971e+00 -1.7481783651092901e+00 4.4668521639151102e+00 + 26 4.6497724052627754e-01 -1.6913221443008841e-01 4.8305258814543892e+00 + 1 -1.5284730763200560e-01 3.8172151545616444e+00 1.0168503497368047e+00 + 32 -4.1934052619705353e+00 1.7194593831848892e+00 6.6502210951020446e-01 + 36 -2.2106118606769889e+00 -4.8369962100390849e+00 -9.7003448295869238e-02 + 37 -2.6166970950140440e+00 1.4135010802769816e+00 -3.0340678569859412e+00 + 7 -6.3758260374982312e-01 -2.3667639719647178e+00 6.1040092602077376e+00 + 41 -7.2084862404026451e-02 -2.9650260148844225e+00 -2.4127376619876548e+00 + 45 -4.1384713174295387e+00 -7.5974289099124848e-01 -3.9591244072711658e+00 + 15 -4.2775888742681865e+00 6.1110208958154404e+00 -1.5100458656642235e+00 + 33 3.8213735815121259e+00 -2.1848089351257471e-01 3.3432772141767759e+00 + 44 6.3275778902329698e+00 -5.0939770334947871e+00 4.5763897463933872e-01 + 6 -1.3002483767759503e+00 3.2609218497599373e+00 2.9951811804056216e+00 + 49 -5.3442444185223668e+00 -6.5696776957306113e+00 -2.6938169215347401e+00 + 53 4.0594332740789065e+00 3.8197360168002352e+00 3.5791145156414172e+00 + 14 -1.8242975219825477e+00 4.5526371610706891e+00 2.2486039035720937e+00 + 23 5.4150041468607126e+00 5.4599185364061054e+00 1.2317227670371538e+00 + 40 5.5539742539208694e+00 -3.0418082466398668e+00 -2.6346955977236997e+00 + 57 3.9772214614364254e-01 1.5384162837095778e+00 -1.6369950577440897e+00 + 61 -3.5502280579768906e+00 3.3258701983012884e+00 -3.7671998220773366e+00 + 31 -3.1996908900709831e+00 2.3195381217864712e+00 8.6566113628298269e-01 + 48 4.1730804015628600e+00 -1.4946280976381667e+00 -1.0493118788579503e+00 + 22 -3.9165618778402647e+00 4.2015644461033368e+00 -3.9463232078906452e+00 + 52 7.0777723708333280e+00 -3.8863255903298635e+00 2.8138153005856772e+00 + 30 -3.9360783853958679e+00 -3.5028641752732259e-01 -1.3267719331100807e+00 + 56 1.6476459199502638e+00 -1.2042335461580564e+00 -2.1949195755180275e+00 + 60 -4.2696629551960559e+00 -5.9899085006017048e+00 -2.5963403311435469e+00 + 64 3.2550859360838498e+00 3.1655780052020859e+00 7.3556532516114617e+00 + 35 2.6355237132468980e+00 1.9438160231764634e+00 3.0017721230704257e+00 + 39 4.9170205683738795e+00 -7.8307417744462426e-01 -6.4967317836721463e+00 + 42 -7.1099091722193704e+00 -3.8728995854118531e+00 8.9607000802964587e-01 + 34 3.2964588414108604e+00 3.3438941542380940e-01 -7.8757625958516719e-01 + 43 1.2772926326457257e+00 -8.0641497847427779e+00 -1.1979253666748355e+00 + 47 4.0927190686131443e+00 2.1401263586348334e+00 3.2786419658628352e-01 + 38 -1.8547289832196194e+00 -2.4609883854951919e-01 1.3766128066510439e+00 + 51 -2.0065132608046610e+00 1.1092813896356506e+00 7.1705548128000354e+00 + 25 -3.6588034989779572e-01 -4.2215256641440879e-02 1.5494280204758231e+00 + 46 -1.5330720102669051e+00 -2.8494350562995168e+00 7.3277629112332159e+00 + 55 -3.7330754133589483e-01 -3.8341600886844747e+00 -4.4903045860606703e+00 + 59 4.1859078247719612e+00 3.5064680009939551e+00 -5.4012959814404340e+00 + 63 5.5106246291361662e+00 -4.8535178853780963e+00 2.8414203389183856e-01 + 20 -7.4044835455706952e+00 -1.8186532500230552e+00 5.0469677686815106e-01 + 50 -8.3761106934299523e-01 4.6845215172232324e+00 -1.6208825157871269e+00 + 54 2.5216730877332072e+00 -5.1013242579496811e+00 -3.6211737684524539e+00 + 58 5.4557851448320749e+00 1.5778525958322920e-01 6.3128743400146203e-01 + 62 -5.3282207309127703e+00 5.2572350908152350e+00 -3.5569650679978193e+00 + 28 -3.6412552800645570e-01 5.2968463937220012e+00 4.0851493007455932e+00 +... diff --git a/unittest/force-styles/tests/manybody-pair-sw.yaml b/unittest/force-styles/tests/manybody-pair-sw.yaml new file mode 100644 index 0000000000..c0a7ed0e7a --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-sw.yaml @@ -0,0 +1,155 @@ +--- +lammps_version: 5 May 2020 +date_generated: Tue May 26 18:05:51 202 +epsilon: 1e-10 +prerequisites: ! | + pair sw +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.manybody +pair_style: sw +pair_coeff: ! | + * * Si.sw Si Si Si Si Si Si Si Si +extract: ! "" +natoms: 64 +init_vdwl: -253.88807485819 +init_coul: 0 +init_stress: ! |2- + 1.9118540952213486e+01 2.1487344330656981e+01 2.4127534372405634e+01 -5.5872970545726481e+00 2.8576061542049843e+01 2.3167027692912461e+00 +init_forces: ! |2 + 2 -2.2012126959422345e+00 -1.1674395514820977e+00 -2.0409253966352141e+00 + 4 -2.1730863931054798e+00 2.6470999567943232e+00 2.6530736444650627e-01 + 5 -2.1795201398674968e+00 -5.2862894636616309e-01 -4.4220837115760192e-02 + 9 -1.3917863765068916e-01 -3.1860306966625096e+00 -2.4976502566299721e+00 + 10 3.2661136661167689e-01 -2.4435691947441400e+00 -2.9236975475672526e+00 + 13 -1.3253834583890486e-01 5.8526641375852861e+00 -1.2802189182299966e+00 + 11 3.1777684778464184e+00 -4.1462965343243177e+00 3.0863081477663723e+00 + 12 -6.0496134337564902e+00 -3.4461224974370288e+00 -2.5561355562257173e+00 + 19 -1.4293416433082273e+00 -3.2920638730500946e+00 -2.1162930792192924e-01 + 21 2.5509339675670981e+00 1.6034607998324086e+00 -2.4910719026798258e+00 + 8 3.9693505044939936e-01 1.0383904089991995e+00 -1.4096721271899095e+00 + 29 -3.6857503897950035e+00 9.2008921192915205e-01 -1.7053321068933536e+00 + 16 2.1050947206645496e+00 -7.5548001439982260e-01 6.0896035642147446e+00 + 17 1.3316793665557460e+00 3.2487343583834329e+00 -4.3793729290845205e+00 + 27 2.5727851169091394e+00 -1.6513780199048494e-01 1.5050895680562455e+00 + 3 1.1365310213497786e+00 1.3235079669780000e-01 -1.1157161792909034e+00 + 18 -5.9836080309900230e-02 -1.0871278008406093e-02 3.8503817474278255e+00 + 24 2.1462048213078933e+00 1.0187461512825882e+00 3.2252214920594082e+00 + 26 -2.5855519346588568e-01 -8.2507158000960201e-01 1.6583552036737776e+00 + 1 -4.9759858191908357e-01 3.0132899418886696e+00 1.4626597969834461e+00 + 32 -3.4996734214894456e+00 5.9789553643186732e-01 -1.3324292421218065e+00 + 36 -5.5931834666694513e-01 -3.2877703010485568e+00 -1.6639212161259645e-01 + 37 -2.1170101895377043e+00 1.6013718715190235e+00 -2.5271126281981449e+00 + 7 -7.2573959247269626e-01 -6.1577190115659541e-01 3.7932319813367896e+00 + 41 1.1540285351177237e-01 -1.0442505554185544e+00 -1.0801691124687778e+00 + 45 -2.2820489403888167e+00 1.8390588536095125e+00 -3.0133435197495007e+00 + 15 -4.1176976037977822e+00 5.0722347380034272e+00 -2.2776790801747562e+00 + 33 4.8946561854485937e+00 -2.4906485249012258e+00 2.6473098236716419e+00 + 44 3.8065142778743177e+00 -4.2332050409203159e+00 1.3563788178869336e+00 + 6 2.2534513148347193e-01 4.2846407598820875e+00 1.6518912966127544e+00 + 49 -2.5421597810622600e+00 -5.0319699014364225e+00 -2.3158626223594272e+00 + 53 3.7063986578754848e+00 3.2327130174817733e+00 1.5170077617948714e+00 + 14 -1.9570126852477334e+00 4.3442152203636217e+00 6.8694493539047996e-01 + 23 2.2665580812512665e+00 4.3258528670981544e+00 7.5181204189712958e-01 + 40 4.5874254163344252e+00 -1.7279497437650073e+00 -2.1331000042201995e+00 + 57 5.1591413700843969e-02 -1.4959477587795542e+00 -3.2859812825677709e-01 + 61 -1.2022082250453627e+00 2.0033484575087286e+00 -1.1129947258865871e+00 + 31 -1.6414764879730310e+00 2.0999403150540563e+00 -1.7229963996853165e-01 + 48 1.5167389214359610e+00 1.5298376302494854e-01 -2.5789822138450769e-01 + 22 -5.2847499924860868e+00 3.7821899870787323e+00 -4.1599999640815097e+00 + 52 4.4568825198619075e+00 -4.9925441721854593e+00 4.0916380719303644e+00 + 30 -1.8703681971727510e+00 1.4632987736068577e+00 -1.0402849064755992e+00 + 56 -7.2509388705493671e-01 2.0980182696764693e-01 -2.3597031202891561e+00 + 60 -2.2261048972576827e+00 -5.3276704228148448e+00 -2.3921715797651211e+00 + 64 2.4085468400267187e+00 2.7768510607664063e+00 5.9581090618923707e+00 + 35 1.3032055627087158e+00 3.8403943629484671e-01 3.1141123114620917e+00 + 39 3.1058313099859638e+00 -8.0310743690776876e-01 -4.0942640725481132e+00 + 42 -4.2969157691678115e+00 -1.6957476003065532e+00 2.4950142664132319e-01 + 34 9.0722771997537544e-01 -2.1668062183309428e-01 1.8842969884425048e-01 + 43 1.2767133867545042e+00 -5.5416749827902763e+00 -3.5257265855141828e-01 + 47 3.0454001121814054e+00 1.9757624835275525e+00 5.8514958477196966e-01 + 38 -8.7674081362189127e-01 -6.0046008124086581e-01 7.2057333910448773e-01 + 51 -1.7404968253492392e+00 2.3501312602013202e+00 4.1884637955587687e+00 + 25 1.1344710322500451e+00 1.1258010279683456e-02 1.8540832301912331e+00 + 46 1.3781501178122724e-01 -1.6055850735054080e+00 5.2694173701659155e+00 + 55 7.1992217178180606e-01 -2.9209111351456829e+00 -4.4816418558494622e+00 + 59 2.7023417343228240e+00 2.2709171437546818e+00 -3.2675382157620834e+00 + 63 2.3993184954990650e+00 -4.9641865732173134e+00 7.9872123640002823e-01 + 20 -6.5567590523418353e+00 -1.7891715254231055e-01 1.1573322311653984e+00 + 50 -9.5860560342618562e-01 3.5380645482132058e+00 -1.7572780657432441e+00 + 54 2.8551869252715547e+00 -3.6219846088082841e+00 -2.1129359836955128e+00 + 58 3.2852612826352545e+00 -1.1319181957349169e+00 2.0369704414884007e+00 + 62 -4.0082699844093890e+00 3.5694473660939119e+00 -2.3808957458290636e+00 + 28 1.3413828777147767e+00 2.1347706927787753e+00 4.0128029376207142e+00 +run_vdwl: -256.9339545343 +run_coul: 0 +run_stress: ! |2- + 1.5843188889767147e+01 1.8190455024358112e+01 2.1264292235186090e+01 -4.9797000707308179e+00 2.3968698092935220e+01 4.5927517884771163e+00 +run_forces: ! |2 + 2 -2.0061314282044962e+00 -1.2342036121209603e+00 -1.8435586584208290e+00 + 4 -1.7939057674135981e+00 2.5853973948705740e+00 -1.7032829106267777e-01 + 5 -2.2298900111403315e+00 -5.7368723541200040e-01 1.2977296718837444e-01 + 9 -2.4778546531376899e-01 -3.1598266667047135e+00 -2.5133762395951935e+00 + 10 2.0709733990484658e-01 -2.3290781644694531e+00 -2.2033504477979786e+00 + 13 6.1771554329113421e-01 5.1787177857752020e+00 -1.0890335657342345e+00 + 11 2.4810243028980135e+00 -3.4670076585046847e+00 2.8449506084234351e+00 + 12 -5.5850741022851071e+00 -2.9458519910050196e+00 -1.9863683514918771e+00 + 19 -1.5617467469737576e+00 -3.2518255073259681e+00 -2.3399776509865969e-01 + 21 2.4628999326281860e+00 1.2003828959598268e+00 -2.6030925973177972e+00 + 8 2.1389899833254722e-01 8.5662191581321001e-01 -1.2599393085210657e+00 + 29 -3.4492415239428458e+00 8.7816348687363166e-01 -1.5440589307879455e+00 + 16 1.8355851588651364e+00 -7.4846780831918402e-01 5.1399376836143675e+00 + 17 1.1439347812520357e+00 3.0422446897805635e+00 -3.8269698610724152e+00 + 27 2.5175445907126783e+00 -2.7584155775939329e-01 1.4794898139727328e+00 + 3 6.8578843421788593e-01 3.5701803780915492e-01 -7.2036839894006266e-01 + 18 -4.2845652043234950e-01 2.3503246276020195e-01 3.6378973892810853e+00 + 24 2.4123142711193868e+00 5.8345976075870809e-01 2.7723427223632191e+00 + 26 -4.2283907151897460e-01 -5.8939802783631923e-01 1.7501899350192609e+00 + 1 -3.6578292548544633e-01 2.6938114020987980e+00 1.2766164846443697e+00 + 32 -3.1002249351374411e+00 3.9873970766007116e-01 -1.3229350360525922e+00 + 36 -9.0399762105375059e-01 -2.9542299588270713e+00 -4.8608322442561586e-01 + 37 -1.7936679156609205e+00 1.1708324245444257e+00 -2.4192322453710844e+00 + 7 -5.3211870778708503e-01 -3.3599884060011714e-01 3.2636486915192116e+00 + 41 3.8234199444261141e-01 -6.7698004720397631e-01 -7.8643727656003715e-01 + 45 -2.3979704626150959e+00 1.2492134071413807e+00 -2.6497899219205840e+00 + 15 -3.6850781851645982e+00 4.5087424623938048e+00 -1.7035374584642433e+00 + 33 4.1653455984867831e+00 -2.0178763996032387e+00 2.2661107852019544e+00 + 44 3.6592606723183030e+00 -3.9033932782274898e+00 9.1447594561944401e-01 + 6 6.7475363082984230e-01 3.9843096464691095e+00 1.7053127915353490e+00 + 49 -2.8190036224401576e+00 -4.9756598213987626e+00 -2.2985459069712935e+00 + 53 3.7802577750393231e+00 3.1818226509456742e+00 1.8978179329696754e+00 + 14 -2.0219351143209856e+00 4.0293679988620807e+00 6.6005920931527284e-01 + 23 2.3154132524078084e+00 4.2295354619246996e+00 7.0192774970576266e-01 + 40 4.5766245241245525e+00 -1.4835891243884769e+00 -2.0254579408390461e+00 + 57 -1.0278153825775276e-02 -1.7590547717218432e+00 -3.8050385157103833e-01 + 61 -1.1046837927728306e+00 2.0121688747133786e+00 -1.0262861972292612e+00 + 31 -1.4329726782504648e+00 2.0744956749854593e+00 -1.6136629766074723e-01 + 48 1.4791743756919560e+00 3.2930311672553897e-01 -3.3251232834027605e-01 + 22 -4.4520730716392176e+00 3.3117098541474856e+00 -3.5702683345712267e+00 + 52 3.9549296687811850e+00 -4.1670071205174999e+00 3.4176842915138534e+00 + 30 -1.5601654953771171e+00 1.0756173859838869e+00 -1.1556923853526757e+00 + 56 -7.0135086633206289e-01 -2.8264635141509542e-01 -2.0782448637476088e+00 + 60 -2.4007353452591169e+00 -4.9535087757235390e+00 -2.3369481395252585e+00 + 64 2.5369452958734855e+00 2.7290957114029144e+00 5.6584378752025701e+00 + 35 1.3703983500185393e+00 6.3751434723797462e-01 2.8982134075057688e+00 + 39 2.6747423965046568e+00 -6.1886552588225685e-01 -3.7752112134997056e+00 + 42 -4.0093916318806793e+00 -1.7600197455049928e+00 1.4158067768452562e-01 + 34 7.8962141897352622e-01 -1.7291813201580905e-01 2.1455734469338450e-01 + 43 1.0810851465046887e+00 -4.9037733502694021e+00 -5.6118074069955282e-01 + 47 2.8489632446318085e+00 1.6707606130329649e+00 5.6710506567185048e-01 + 38 -7.2035828994436901e-01 -4.6741417560464382e-01 8.2618393105671006e-01 + 51 -1.8835990999898564e+00 2.2102135960125726e+00 3.9823344470968713e+00 + 25 1.0367388664189889e+00 1.0505702244104692e-01 1.4930827689968442e+00 + 46 2.3716733588519823e-01 -1.4351351359916347e+00 5.0137864251962760e+00 + 55 3.0820341820502367e-01 -2.6771926047563457e+00 -3.8161188793303533e+00 + 59 2.5406360371694832e+00 2.2352821526100755e+00 -3.0033129814690653e+00 + 63 2.3143355745162886e+00 -4.8762705311639651e+00 6.8436817225651048e-01 + 20 -5.9022686658289807e+00 -4.4443599747613016e-01 9.5453010416851425e-01 + 50 -9.8083373394835083e-01 3.2894810840183051e+00 -1.8940705065580201e+00 + 54 2.4876677131729039e+00 -3.3806730320075102e+00 -1.7675616195950672e+00 + 58 3.2097378883129877e+00 -7.2897169480175061e-01 1.6182800942864837e+00 + 62 -3.6496637512835903e+00 3.1293667187055498e+00 -2.0518216022328217e+00 + 28 1.1510771716913335e+00 2.3773229001009710e+00 3.6868660521242318e+00 +... diff --git a/unittest/force-styles/tests/manybody-pair-tersoff.yaml b/unittest/force-styles/tests/manybody-pair-tersoff.yaml new file mode 100644 index 0000000000..07d5b66698 --- /dev/null +++ b/unittest/force-styles/tests/manybody-pair-tersoff.yaml @@ -0,0 +1,155 @@ +--- +lammps_version: 5 May 2020 +date_generated: Tue May 26 18:05:25 202 +epsilon: 1e-13 +prerequisites: ! | + pair tersoff +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.manybody +pair_style: tersoff +pair_coeff: ! | + * * SiC.tersoff Si Si Si Si C C C C +extract: ! "" +natoms: 64 +init_vdwl: -163.150573313048 +init_coul: 0 +init_stress: ! |- + -5.4897530176832697e+02 -5.4663450719170669e+02 -5.6139257517016426e+02 -1.4199304590474418e+01 -1.3994570965097115e+01 5.4389605871425246e+01 +init_forces: ! |2 + 2 2.9602498712671452e+00 -1.0588320544842651e+01 1.1519772530615358e+00 + 5 4.1945116087801502e+00 4.0211675202040693e+00 6.4807220477828054e+00 + 4 7.6414578298653435e-01 4.0213523942979013e-01 9.4797175075936373e+00 + 9 -1.3829126879378810e+01 3.3400779631917277e-01 8.3332691135051706e-01 + 11 2.7312864224296671e+00 4.0287946263367500e+00 8.9204658499239251e+00 + 13 -1.5858309992357273e+00 -2.3812819396093934e+00 1.2460555338797787e+00 + 8 -3.4780857052968415e+00 -4.5196373264239198e-01 -3.4348484485387509e-01 + 27 3.1192079889978230e+00 -6.5362208060545628e+00 1.2268964071865918e+00 + 12 7.8751891700625904e+00 -7.7186307214801797e+00 -5.2791439019701114e+00 + 16 -7.2727057172127685e+00 6.4043826683606628e+00 3.5171698455744105e+00 + 17 9.5539951969070547e+00 2.6379654076395345e+00 5.0065343169077945e+00 + 18 -3.9214285985710289e+00 -3.3891469739812172e+00 3.2978277630465125e+00 + 21 -3.2053627402696465e+00 -9.8463742292726408e+00 1.2907611413251274e+00 + 19 5.2752276712922141e-01 -5.0346196994826009e+00 -7.2649963109726121e+00 + 29 3.6213632449475486e+00 7.9953345033105618e+00 -2.4577107962677385e+00 + 24 4.1068542205309111e+00 7.3847751157925199e+00 2.2530249788791874e+00 + 26 9.6130868394163904e-01 4.2613891391897135e-01 -6.2159492546416457e+00 + 1 -8.1912892931149894e+00 7.5887354282236608e-01 -1.2625078865710950e+00 + 32 7.4385441920429161e+00 4.0458707919489969e+00 -3.4391127020935182e+00 + 7 -4.5091473605325696e+00 -7.7672528121795326e+00 -5.4811778043718888e+00 + 15 -4.3326311771962445e-02 -6.0170386352470562e-01 -1.0129825989425537e+01 + 33 -7.6856588792542304e+00 -5.2818796645272048e+00 4.5261033372808726e+00 + 6 6.6450126498528483e+00 -3.3655099236048991e+00 2.4183675473801021e+00 + 10 -4.6448721480660096e+00 2.1918975237587448e+00 -4.2071718234681317e+00 + 14 6.2686278379542264e+00 2.5996877962621214e+00 -7.3065539727817423e+00 + 44 9.0533839182766673e-01 3.1947228611599816e+00 1.2778052286326369e+01 + 49 -5.5873879559778343e+00 7.7963293184336617e+00 -5.6221041743396887e+00 + 23 7.0209510094956986e+00 -8.2134652397570367e+00 4.8499600596081835e+00 + 31 7.3989572826939201e+00 -4.1718610802469280e+00 -8.0314138211966313e-01 + 3 1.9949098978773105e-01 3.3201790603073089e+00 -1.2360541799328186e+00 + 22 7.4683659037949859e+00 5.0663391168235794e+00 -7.7210795150894302e+00 + 30 9.3099853021452930e+00 -4.1372759628053686e+00 2.4543788703785023e+00 + 60 -6.2782603157083186e+00 8.1725418209406957e+00 -4.4584633713007520e+00 + 35 -2.0808410967907274e+00 -1.0280592113229023e+01 5.1428946976574741e-01 + 37 -2.2686352055426395e+00 2.1331123333755340e+00 5.6453425235790373e+00 + 41 -5.9529127476328636e-01 2.1159296355895192e+00 8.6146423556989973e+00 + 45 -7.2126726281236007e+00 4.8416302234272584e+00 -4.7112146424964925e+00 + 36 -8.8183779521306405e-01 9.8684615667595459e+00 -4.8109031519057527e-01 + 40 -2.3301691419577937e+00 -3.2758785270630066e+00 -5.7819201702562930e+00 + 42 5.9189513497850648e+00 -2.5092333558200637e+00 -5.1879957283630036e+00 + 48 -9.3992570471024575e+00 -7.2012852783004933e+00 5.3036194512231303e+00 + 53 3.0404706830256303e+00 1.2330889276234737e-01 1.0538693274614536e+01 + 51 -1.0615369098452508e+01 -1.1947069593051742e+00 -2.4754931735718033e+00 + 57 -3.9059207579783326e+00 1.0936390766210906e+01 2.4937931794373531e+00 + 61 -2.3223903213770005e+00 -1.3559332411250972e+01 2.2972608899644109e-01 + 52 -1.0276441993468604e+00 1.2386128581162801e+00 2.7418262118600261e+00 + 56 -8.4664025172925417e-01 4.2930578794119461e+00 2.5997052919321426e+00 + 58 -9.2443531485287878e+00 -2.8306427796695184e+00 4.3004542463117321e+00 + 64 5.1027628612149876e+00 5.3292269345077372e+00 -8.7272297575101980e+00 + 39 6.2802359097693028e+00 -4.4534617586305956e+00 8.8595185494148723e+00 + 43 -3.9541467863883950e-01 1.7167882940314338e+00 1.2472048975129875e+00 + 47 4.7420508215326551e-01 2.6438079361177045e+00 9.3458736364390571e+00 + 38 -3.1134845125038391e-01 5.3227665374006232e+00 -2.1683540213154733e+00 + 25 -3.9317998834815548e+00 -2.5156019711898603e+00 -7.5848748129221573e+00 + 46 -7.1816028879383049e+00 6.7619490219881930e+00 3.7606013072495070e+00 + 59 6.4468827293851163e+00 6.7385166803754615e+00 -8.2413070730835223e+00 + 34 1.4341383089365500e-02 1.9309480517379565e+00 -5.5943902542352966e+00 + 50 6.8601963794059770e+00 -2.4660866715270968e+00 -1.6122667028154534e+00 + 55 1.1299172592074738e+01 7.6545677558556874e-02 -3.9336839343099766e-01 + 28 -6.0381257391328775e+00 -5.1923165377355414e+00 2.9595508172547853e+00 + 63 -6.1967102136017562e+00 -4.9695212866018759e+00 -5.2998409387882619e+00 + 54 2.1362122614980152e+00 3.4829232055967774e+00 -1.0358441996855289e+01 + 20 3.3539383489473220e+00 -3.4277977518290026e-01 5.8115196917869794e-01 + 62 3.0202286274163948e+00 -5.8173499219835723e-02 3.7893096308014718e-01 +run_vdwl: -178.057797644483 +run_coul: 0 +run_stress: ! |- + -5.1394876000526904e+02 -5.0846789891891115e+02 -5.2011743811579913e+02 -8.7897109075449080e+00 5.6462282276932196e+00 4.7065631120726231e+01 +run_forces: ! |2 + 2 2.3998549960918485e+00 -1.1947673981292548e+01 1.7252161658738601e+00 + 5 3.5224788421144408e+00 4.8564117258168524e+00 9.6179393026613287e+00 + 4 3.3347810373798397e+00 1.0397364810786498e+00 8.4324583903881276e+00 + 9 -1.1549807405176985e+01 3.3343530555806744e-01 8.9829078829569753e-01 + 11 4.4274091610325623e+00 5.6792150201161649e+00 9.4332862837992906e+00 + 13 -2.3188614153697360e+00 -1.3290385649650782e+00 2.0742500235150465e+00 + 8 -3.3580419547204547e+00 -2.4465646973981237e-03 -1.3620840979996087e+00 + 27 3.7275438839555903e+00 -5.2709882923928619e+00 4.4767818672353638e-01 + 12 6.1014707687900591e+00 -4.8029860875184038e+00 -3.0355893912254222e+00 + 16 -6.7644759933493575e+00 5.9161982066335010e+00 2.8177782766175898e+00 + 17 8.5459718690297741e+00 1.6413604267406297e+00 3.9669710341314848e+00 + 18 -4.8222944210892980e+00 -4.3708893934198123e+00 3.4937679750767012e+00 + 21 -2.7659124274397215e+00 -8.6441488913101203e+00 1.5812554115164845e+00 + 19 2.2265410166640107e+00 -2.8737227736329869e+00 -7.8165866581232937e+00 + 29 1.5236376013573949e-01 7.2360376297632625e+00 2.2791470343821976e+00 + 24 1.2066504210681979e+00 8.3472697578316577e+00 3.1725449496368388e+00 + 26 2.5713462215706637e+00 -2.5408054310756762e+00 -7.0385969034077789e+00 + 1 -9.2566080668166677e+00 1.0077345660602521e+00 -4.8027837358053862e+00 + 32 6.2466835697011049e+00 2.4999913007009900e+00 -2.1641083204656102e+00 + 7 -1.8091201412671638e+00 -4.6871967323166972e+00 -7.9984696770011308e+00 + 15 -3.5894172212591169e-01 -6.1865516691859401e-01 -1.2154453860523191e+01 + 33 -5.9880400237419984e+00 -2.7478960497717777e+00 2.8138571408519608e+00 + 6 4.5275612875996325e+00 -4.9223113798304370e+00 3.3528199373209628e+00 + 10 -5.5043570494496645e+00 -2.4520581125354686e+00 -1.9605063597984129e+00 + 14 5.1178558951892512e+00 1.6515628496884578e+00 -6.0532912801239496e+00 + 44 -9.4956239475653748e-01 8.2546724916137393e-01 1.2487370224632080e+01 + 49 -3.2036171757340735e+00 5.5662326854851774e+00 -2.7617497737709584e+00 + 23 7.8425232176598900e+00 -8.4405335083437265e+00 5.6779106583756898e+00 + 31 5.6883462483239162e+00 -9.6340434155968691e-01 -4.2245906553646080e+00 + 3 1.7761214518867432e+00 1.9053879815768173e+00 -2.2724172317028390e+00 + 22 7.8148663646910199e+00 5.0038212586600528e+00 -7.0422848225097265e+00 + 30 7.0114818183698757e+00 -1.8786174880505371e+00 1.4572736275096392e+00 + 60 -3.9127580559710342e+00 5.8663680661648741e+00 -2.1774465911788097e+00 + 35 -3.5060328052736081e+00 -9.0237104049998660e+00 1.1770665190158094e+00 + 37 -5.5405600851398740e+00 4.3460948419738035e+00 8.5790385451499276e+00 + 41 -2.6751556738427134e+00 1.0538495035185869e-01 9.7388926801719631e+00 + 45 -4.4331091299885044e+00 5.2116640750108694e+00 -6.2695747729220717e+00 + 36 -2.5246589184542718e+00 7.0663241830147019e+00 -3.1349368626458713e+00 + 40 -2.6474814456519438e+00 -9.6098953161179135e-01 -1.8111368068890648e+00 + 42 5.5610935834238182e+00 -2.2468129145203859e+00 -3.4123429349506615e+00 + 48 -6.9517337938680814e+00 -7.2112413993202038e+00 7.6606470174297794e+00 + 53 3.5580034191029153e+00 -5.2224354079849489e-01 9.3830808810249469e+00 + 51 -1.0745375893597979e+01 -2.1284285048684288e+00 -1.3329596168537496e+00 + 57 -2.3065086458088020e+00 1.2871947065650650e+01 9.0847850193887925e-01 + 61 -4.1017669917956683e+00 -1.2643475167127736e+01 -2.5183998149672018e+00 + 52 -2.6515821662669508e+00 -7.3145571997004305e-02 1.1061901267020042e+00 + 56 4.5355647349403094e+00 5.0851906158415590e+00 2.1898774836355059e+00 + 58 -9.7296598489860848e+00 -1.6561484398383972e+00 3.4072771607410308e+00 + 64 3.3020302368588315e+00 3.1627875726160184e+00 -6.8660451794450079e+00 + 39 5.4184170996144356e+00 -3.4406019213299284e+00 8.6553990435256001e+00 + 43 -9.3679194990337122e-01 9.9722489594945496e-01 1.7818305269282892e+00 + 47 1.9858560179863964e+00 -1.4852584443949506e+00 8.4274294453710148e+00 + 38 -1.3910460017782382e+00 6.8645671813956781e+00 -4.4200912343413501e+00 + 25 -3.6623885665286662e+00 -4.1813768417007040e+00 -7.2968160676754019e+00 + 46 -7.3320374431776933e+00 6.8971611306068921e+00 3.8963698210690194e+00 + 59 6.8712340624705277e+00 4.5941242868785981e+00 -6.5895961456756549e+00 + 34 2.5647931350902438e+00 1.8617472141965041e+00 -9.7172893728458796e+00 + 50 4.3053470939466232e+00 -2.3640368532431211e+00 7.4208386122303893e-01 + 55 1.0034709237186064e+01 1.0234440983477382e+00 -8.8643705191119926e-01 + 28 -3.4150646959468727e+00 -2.3852176188882792e+00 -5.0237355808061657e-02 + 63 -3.7332705534580439e+00 -3.4101641368095517e+00 -6.2778934997510385e+00 + 54 1.6688835294759237e+00 2.6487460256538875e+00 -1.0427244374266991e+01 + 20 3.2796797669756979e+00 -5.3191473664348798e-01 7.7821286289553404e-01 + 62 3.5191591081500224e+00 6.4550013919915683e-01 -2.8572943818092944e-01 +...