Loading unittest/force-styles/CMakeLists.txt +10 −1 Original line number Diff line number Diff line Loading @@ -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}) Loading @@ -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) Loading unittest/force-styles/tests/atomic-pair-adp.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- 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 ... unittest/force-styles/tests/atomic-pair-atm.yaml 0 → 100644 +91 −0 Original line number Diff line number Diff line --- 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 ... unittest/force-styles/tests/data.manybody 0 → 100644 +164 −0 Original line number Diff line number Diff line 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 unittest/force-styles/tests/in.manybody 0 → 100644 +16 −0 Original line number Diff line number Diff line 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} Loading
unittest/force-styles/CMakeLists.txt +10 −1 Original line number Diff line number Diff line Loading @@ -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}) Loading @@ -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) Loading
unittest/force-styles/tests/atomic-pair-adp.yaml 0 → 100644 +89 −0 Original line number Diff line number Diff line --- 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 ...
unittest/force-styles/tests/atomic-pair-atm.yaml 0 → 100644 +91 −0 Original line number Diff line number Diff line --- 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 ...
unittest/force-styles/tests/data.manybody 0 → 100644 +164 −0 Original line number Diff line number Diff line 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 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unittest/force-styles/tests/in.manybody 0 → 100644 +16 −0 Original line number Diff line number Diff line 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}
