add tests for AIREBO/REBO family of potentials (013756bf) · Commits · 郑智淋 / lammps

unittest/force-styles/tests/data.airebo

0 → 100644

+115 −0

Original line number	Diff line number	Diff line
		LAMMPS data file via write_data, version 5 May 2020, timestep = 100

		48 atoms
		2 atom types

		-2.4861156578082535e+00 8.9861156578082539e+00 xlo xhi
		-2.4819903352214698e+00 8.9819903352214627e+00 ylo yhi
		-4.3054203125591495e-02 5.1588542031255695e+00 zlo zhi

		Masses

		1 12.01
		2 1.00794

		Atoms # atomic

		1 1 -2.4341520800875485e-01 -1.7599524940425884e-01 1.7253026363065874e-02 0 0 0
		2 2 6.2959178506621150e-01 -8.1199640633841275e-01 5.0650728892557169e+00 0 0 -1
		3 2 -1.1121054450754664e+00 -8.3279707540106163e-01 7.2096452612715661e-02 0 0 0
		4 1 -7.5984840129235773e-02 5.7591620256483522e-01 1.3343679301805187e+00 0 0 0
		5 2 8.5789395758423881e-01 1.1360995499761726e+00 1.3392878065261780e+00 0 0 0
		6 2 -8.9514139407768334e-01 1.2810979866887890e+00 1.4672917222565367e+00 0 0 0
		7 1 -7.8922730413067493e-02 -4.7479369963754220e-01 2.5185123359600543e+00 0 0 0
		8 2 6.9190595505201324e-01 -1.2323705910769223e+00 2.4967645244437549e+00 0 0 0
		9 2 -1.0542989182028326e+00 -8.6670850317437531e-01 2.7742498749957547e+00 0 0 0
		10 1 -3.9293923764317451e-01 7.9768136737711803e-01 4.0780146018561370e+00 0 0 0
		11 2 2.6489159244845972e-01 6.3268071552307958e-01 3.1065632452221319e+00 0 0 0
		12 2 -1.1276632977587033e+00 1.6002955633500584e+00 4.0362106311025991e+00 0 0 0
		25 1 2.8193998846172103e-01 4.9716388907291211e+00 1.2606338151319968e-01 0 0 0
		26 2 6.3688650225373622e-01 3.9416691414211957e+00 8.4663335521264788e-02 0 0 0
		27 2 -2.0208077533780515e+00 2.5949325118859128e+00 5.0202232238943560e+00 0 0 -1
		28 1 -7.4168338315013638e-01 5.2218024150822453e+00 1.2248307190256451e+00 0 0 0
		29 2 -4.8179493715117638e-01 6.1236479529318952e+00 1.7794910195025608e+00 0 0 0
		30 2 -1.7176232502059992e+00 5.3891340038772491e+00 7.6757849370604592e-01 0 0 0
		31 1 -8.2930357027190393e-01 4.0508256977629209e+00 2.1889173835557001e+00 0 0 0
		32 2 6.0059642714797988e-02 3.5652543084424897e+00 2.5883670569486474e+00 0 0 0
		33 2 -1.7771933013123182e+00 3.7284700023378750e+00 2.6194240236976913e+00 0 0 0
		34 1 7.0934043141810477e-01 5.8634734699961584e+00 4.4708075530959954e+00 0 0 0
		35 2 1.4298800972607446e+00 5.6733729534659272e+00 3.6739058245879264e+00 0 0 0
		36 2 3.8569508794682422e-01 6.9038536556618695e+00 4.4511164881858134e+00 0 0 0
		13 1 5.3833228071964809e+00 -7.9766421392727882e-01 4.9067271264856016e+00 0 0 -1
		14 2 6.1381564762115239e+00 -7.8202480607143987e-01 4.9424348568586329e-01 0 0 0
		15 2 4.9519600117886347e+00 -1.7940020475946012e+00 4.8110945764576156e+00 0 0 -1
		16 1 4.2645777622126220e+00 1.3426567813575572e+00 1.9093414401493067e+00 0 0 0
		17 2 5.2992823900063506e+00 1.6374691057747635e+00 1.7460953493055651e+00 0 0 0
		18 2 3.5099850408886284e+00 1.8099079050100266e+00 1.2774250930764246e+00 0 0 0
		19 1 3.8688841475335543e+00 2.3194408557219204e-01 2.9625536035071800e+00 0 0 0
		20 2 4.4341357385042519e+00 -7.1331393747926441e-01 2.5617272090593692e+00 0 0 0
		21 2 2.8376541614717623e+00 -2.2192921113968814e-01 2.5457530111814437e+00 0 0 0
		22 1 5.0378949110324136e+00 2.3252709541752614e-01 4.1826607654379533e+00 0 0 0
		23 2 5.4732646659003770e+00 1.2253893824970703e+00 4.3037885157885949e+00 0 0 0
		24 2 3.2481280364389118e+00 8.2567333665575415e-01 3.7760702420134979e+00 0 0 0
		37 1 4.1662535153421656e+00 4.5773898294151056e+00 -1.0050993206243145e-02 0 0 0
		38 2 4.9392137394956936e+00 3.8125893258627546e+00 5.2693482707363397e-02 0 0 0
		39 2 3.1995812686514005e+00 4.0802938177597321e+00 5.1370804386657056e+00 0 0 -1
		40 1 4.2110798207275053e+00 5.4794783309775354e+00 1.2640511411782265e+00 0 0 0
		41 2 5.1714048300399131e+00 5.9965367483183840e+00 1.2752754545998148e+00 0 0 0
		42 2 3.4278850616533649e+00 6.2349719582368124e+00 1.1809837259994789e+00 0 0 0
		43 1 4.0344354881156264e+00 4.7341737056781810e+00 2.5920156833691146e+00 0 0 0
		44 2 5.9018244698732047e+00 2.9062392498170997e+00 2.6599377379111933e+00 0 0 0
		45 2 3.3647742541156997e+00 3.8770609870643540e+00 2.6263801261664406e+00 0 0 0
		46 1 4.3864129291324065e+00 5.4385557345189968e+00 3.9068248851528278e+00 0 0 0
		47 2 5.4322503572891048e+00 5.7470767535646932e+00 3.8793919420623091e+00 0 0 0
		48 2 3.7782712922559569e+00 6.3393431995123084e+00 3.9888830689083061e+00 0 0 0

		Velocities

		1 -1.0894444084053871e+00 1.2179758936956877e+00 1.1079806495668135e-01
		2 1.6877845887054355e+00 1.3056535723402372e+00 2.6561381291171191e+00
		3 -3.1125663897940310e+00 1.6529463325047355e+00 -4.0034715419532665e+00
		4 -1.1557050859943641e+00 -1.1836562561048363e+00 -1.2552320014721685e+00
		5 3.9983598869475645e+00 1.0340503455549954e+00 2.8100380170215185e+00
		6 5.1092451702327493e+00 -3.9141586462940986e-01 6.2633396565144273e-01
		7 1.0307982395927142e+00 -1.2606300928185629e-01 -2.8206938844989836e-02
		8 -6.1963844586525672e-02 1.5367728661944744e+00 -1.6165066090802973e+00
		9 5.9246559865739123e-01 1.7618681246069584e-01 -1.7712296302906054e+00
		10 2.2580329076027261e-02 -1.1064033888047093e+00 -8.4543250413064619e-01
		11 2.7527292315030985e+00 -8.4549696409899500e-01 -1.6649408346851993e+00
		12 2.2551594965037169e-01 4.0427187315766098e+00 -4.6646230929080152e+00
		25 -3.4216979727798102e-01 2.6515660067898694e-01 -4.1153207161407163e-01
		26 4.8780948317346393e+00 3.3594615440046387e+00 -1.7251088924872291e+00
		27 3.4230423525981633e+00 5.7326721971736438e-01 4.1159603478846511e+00
		28 -1.2430127296124194e+00 8.4712600153098727e-01 -1.4444463305442226e-02
		29 -4.7244436356582273e+00 4.8891316822495341e+00 -2.3254053488248032e+00
		30 -4.7413901140247372e+00 5.3815030555326331e+00 -1.0828996770519246e+00
		31 -6.2008075007494567e-01 9.1617269551362390e-01 2.3142026319364109e-01
		32 4.2266796565992841e+00 2.5453270169936268e+00 -4.8321190043502371e-01
		33 -4.6135662901311782e+00 -1.9728957639302671e+00 -3.0374188716470223e+00
		34 4.0114701075701914e-01 1.4151504196514619e-01 1.4817950597700830e-01
		35 4.1358822022551971e+00 -1.8243773216029848e+00 -7.2472363609030288e-01
		36 4.6340930144944625e+00 2.4576344600576472e+00 5.0626747539766868e+00
		13 1.8278069366103494e-01 5.2342341602105624e-01 -6.0423794796060226e-01
		14 4.9390070605030276e+00 2.1021116363725221e+00 2.0486606910290217e-01
		15 -4.9993254261382736e-01 -4.6980992366373302e+00 2.8677140594068162e+00
		16 7.8343591908967891e-01 -3.3780594158195848e-01 1.4671535586247206e+00
		17 -1.8418238503512363e+00 2.9037305513734619e+00 -4.4823250896128389e-02
		18 -1.8876740682082613e+00 3.6977793758646254e+00 -7.1976453348094083e-01
		19 1.1160256125335217e+00 -3.8469582576856409e-01 1.3566081850646794e-01
		20 -3.5794369426869292e+00 -4.2485734281342564e+00 2.5679481394581951e+00
		21 4.6400734263468575e+00 -2.7006328994236486e+00 2.5920610885986042e+00
		22 -5.2238413509963677e-01 -9.9964685063253012e-01 -4.9342929458022622e-01
		23 -1.8036726500469569e+00 -4.8244704690808271e-01 2.8954691667568189e+00
		24 3.8243074390853242e+00 2.8226264709240891e+00 -4.5665850315188749e-03
		37 1.0560596585528772e+00 -1.0741413123517354e+00 -4.6177958544062769e-01
		38 -4.3048610332410373e+00 -2.0121669185838891e+00 2.6598958497710523e+00
		39 -3.3591849767473567e+00 -9.6050957527058711e-01 -9.0169345872103590e-01
		40 1.9193383706614244e-02 1.3336541742820790e-01 9.3466008986781524e-01
		41 3.4751244640977843e+00 -1.1523945163243521e+00 -2.9448921878292245e+00
		42 2.7087738982055294e+00 9.4561842351091427e-02 8.1539452331144333e-02
		43 -4.8968596347171067e-01 5.9091455453317410e-01 1.0488500207673568e+00
		44 2.6912081704725952e+00 7.4631405042237164e-01 -4.0069184028303733e+00
		45 1.0744157293309868e+00 -4.6574530734219959e+00 -8.5404163785692366e-01
		46 -6.2272628902830041e-01 -6.8959866091615207e-01 2.0230104819190772e-01
		47 -4.9707138179571322e+00 -2.4357921349417890e+00 5.0196115666859775e+00
		48 -1.9619565986884380e+00 2.1496720750712592e+00 -3.5468158775431577e+00

unittest/force-styles/tests/in.airebo

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.airebo
		variable pair_style index 'zero 8.0'

		atom_style atomic
		atom_modify map array
		neigh_modify delay 2 every 2 check no
		timestep 0.0005
		units ${units}
		newton ${newton_pair} ${newton_bond}

		pair_style ${pair_style}
		read_data ${data_file}

unittest/force-styles/tests/manybody-pair-airebo.yaml

0 → 100644

+123 −0

Original line number	Diff line number	Diff line
		---
		lammps_version: 5 May 2020
		date_generated: Wed May 27 16:13:46 202
		epsilon: 1e-7
		prerequisites: ! \|
		pair airebo
		pre_commands: ! \|
		variable newton_pair delete
		variable newton_pair index on
		post_commands: ! ""
		input_file: in.airebo
		pair_style: airebo 3.0 1 1
		pair_coeff: ! \|
		* * CH.airebo C H
		extract: ! ""
		natoms: 48
		init_vdwl: -184.951215338583
		init_coul: 0
		init_stress: ! \|2-
		9.0890487540552234e-02 5.6086429553227568e-01 2.1197563114732207e-01 1.4104429996380902e-01 1.4152302642812123e-01 9.2650318538687204e-01
		init_forces: ! \|2
		1 8.0445098702263997e-03 8.8637342321642477e-03 7.9370914431606456e-03
		2 7.3942077145426480e-04 -1.5836483503449159e-02 1.4455583179877503e-02
		3 -1.8733284429445950e-02 3.0633584100819723e-02 -4.8704635212019239e-03
		4 5.5107808376383179e-03 -9.3517479290550678e-03 5.4116855126747517e-05
		5 1.7335625961861563e-02 -1.3790958304619322e-02 1.7759552343702956e-02
		6 -2.0462842106868809e-03 -1.2419421765559397e-02 1.0506397047082559e-02
		7 -1.5825368937762482e-01 -4.7929841314322691e-01 -2.7555752286490282e-01
		8 7.2556741066172872e-03 -6.2665679124310524e-03 -1.3275912983560631e-02
		9 -1.9888402254035150e-02 -2.4174414683628364e-02 -3.3455936336250644e-02
		10 2.7135056702712605e-02 3.5419388439985759e-02 3.6881290892835900e-02
		11 5.2786515239602615e-02 4.5232747763254749e-01 2.0143778501318141e-01
		12 -1.3587311593963690e-02 5.2747472177613443e-03 7.8730106343171277e-02
		25 -1.4236876677876844e-02 -8.7145855177811534e-03 1.4530082980973478e-02
		26 -6.9353447717636378e-03 -5.4658022818302411e-03 1.0919180432182594e-02
		27 2.8680768312074813e-02 -4.2389957664550303e-02 -4.4718283685937998e-02
		28 1.5505654369865249e-03 2.0311951864006410e-03 -1.3111838688803234e-02
		29 2.3095293880332123e-02 1.4302833135070145e-02 -5.3918365556458230e-02
		30 -1.8081699216798707e-02 -1.9212566259036515e-03 3.1153446323732618e-02
		31 1.4356001380203071e-02 -2.6069899525343415e-04 -4.3953834348586657e-02
		32 1.7903711503520440e-02 1.7912670869351718e-02 -3.0587054548599956e-02
		33 1.3917567086515524e-03 2.6393313057161052e-02 -5.2132293141950378e-02
		34 -3.1771367322591573e-02 1.4793725813198566e-02 4.0350312463455995e-02
		35 -4.3104368125507213e-02 -3.3015130699775644e-02 6.5548374282321131e-02
		36 -9.8548912590153710e-03 2.3913427800464713e-02 2.6810099505576258e-02
		13 -1.2507751483945622e-02 -1.6077922930149865e-02 -4.0766638666415417e-02
		14 -1.8541175418693236e-02 2.8024212503724114e-02 -5.4408810588732683e-02
		15 1.4778056088016463e-02 -3.4284884444071559e-02 -2.6926360961490533e-02
		16 1.1682520558454540e-02 -3.4803375161147959e-03 3.7313458006501619e-02
		17 1.4492245755486710e-02 -1.3845110766828260e-02 1.6103567776786176e-02
		18 -7.1763609843851842e-03 -3.0161738206889381e-02 4.9477423111201957e-02
		19 1.3278263169619262e-02 -2.1923284934318751e-03 9.8503521559582616e-03
		20 3.6694164712439539e-02 -3.0742875397548356e-03 3.6928879888744472e-02
		21 1.0532660003247417e-02 -2.8766223079886910e-02 2.7300164664698715e-02
		22 -1.9759228194633697e-03 2.1833972167343554e-03 -1.9189541028449969e-02
		23 -6.0033660801034859e-03 4.6415206482854797e-03 -1.2173650358869588e-02
		24 1.8289297203356290e-02 3.2292794912946468e-02 -3.1779548830552028e-02
		37 -5.3749623436340540e-03 2.9367809115355761e-03 1.1488795653112617e-04
		38 3.0850541467722834e-03 -4.0744480202252169e-03 -1.6187312210134541e-02
		39 -2.0711633525865154e-02 9.9351890468012821e-03 6.1417342933701461e-03
		40 1.1118517806702732e-02 1.8481525198274576e-03 4.1777838880835427e-04
		41 3.1170233998653759e-02 -1.5448707079099688e-02 -1.1973868526731797e-02
		42 3.3575265992803185e-03 4.8849463883252463e-03 1.6770888985230834e-03
		43 5.5073880031353672e-03 2.8635891324946736e-02 6.2957963487790831e-03
		44 5.2278697709017604e-03 -5.9205396052392717e-03 -1.1641028263524280e-02
		45 8.2446804237109976e-03 2.2000009725752060e-02 8.2390814628951456e-07
		46 -6.4059561000704031e-04 1.5796469864722801e-02 8.7781880557686095e-03
		47 1.5239882999050557e-02 -3.1268760745643753e-03 1.8994686979097005e-02
		48 9.4124555469617685e-04 2.8313380234794853e-02 1.4160015571855478e-02
		run_vdwl: -184.686733268654
		run_coul: 0
		run_stress: ! \|-
		-8.3410051971885424e-01 1.3625323642932721e+00 4.1461501508495013e+00 8.6688227256219996e-01 1.5565717748380517e-01 1.4790555833058188e+00
		run_forces: ! \|2
		1 -2.7566525107809318e-02 -1.8961404924034975e-01 5.5232231950330789e-03
		2 -1.2758309231200282e-01 -1.9769482352839155e-02 -6.3019726921142868e-02
		3 7.6250703896397640e-02 -8.9398464495202608e-03 1.1147884265844542e-01
		4 2.3085246545061733e-01 3.1284937254363476e-01 -7.3585264863498745e-01
		5 -1.9144857312851615e-01 -1.2515355098923714e-01 -1.5959719844577522e-01
		6 -1.9647387066787372e-01 5.8583959861360932e-02 -5.5802890003857034e-02
		7 -7.4393491306453985e-01 -2.1031898155941424e+00 -1.3179845766973441e+00
		8 1.4451248841145776e-02 -7.5094603421028893e-03 5.1335942947151741e-03
		9 6.3511525939309199e-02 2.9090392490561837e-02 1.3303386864174215e-02
		10 -1.9672634807891523e-01 1.8083728118630801e-01 4.5651093638569429e-01
		11 8.4872388548445898e-01 1.9358940575890571e+00 1.7628952060030210e+00
		12 1.5987186106095264e-01 -9.8208391350393887e-02 1.2853301921141560e-02
		25 -6.4229350400654264e-02 6.5121223305082257e-02 1.0056877607918861e-01
		26 -1.7220602843542449e-01 -1.1015144383642610e-01 3.6631722097947343e-02
		27 2.1703726611672525e-02 -3.5813737565299292e-02 -3.8490244907288140e-02
		28 -7.9119032244579168e-02 1.3730457326547163e-01 -1.8741773388952015e-01
		29 1.0488978251101254e-01 -1.1909435018113117e-01 3.7305458437005917e-02
		30 1.5288232489842238e-01 -1.7372783419202745e-01 5.5596050035545151e-02
		31 2.7049702020580869e-02 8.7269359923485251e-02 -8.0188955708864224e-02
		32 -1.5669855197695848e-01 2.6784824182432453e-02 -1.4149188090162742e-02
		33 1.4491176754189819e-01 5.7431352138432642e-03 -3.3994471687721864e-02
		34 1.4553829964664816e-01 1.6556081633947264e-01 1.3970048432616899e-01
		35 -1.0616681119412462e-01 4.6690438466217482e-02 7.4629391229118824e-02
		36 -7.4068565095854799e-02 -8.2089870709701862e-02 -1.3462256268225453e-01
		13 8.2379101312774386e-02 -3.7742159339381581e-01 7.7965598133185904e-02
		14 -1.5216836068437717e-01 2.2238518425134669e-02 -6.8256075141941222e-02
		15 1.3519830621083784e-01 1.8694222750179545e-01 -4.5760020752184015e-02
		16 -9.4122812277554868e-02 3.7460162964963219e-02 -1.8223514295685489e-01
		17 6.3613595149790536e-02 -3.9090346770006286e-02 3.5671486224074810e-02
		18 7.8916322295767963e-02 -1.2892708246196263e-01 1.4769704074590567e-01
		19 -8.3810673528647555e-03 -8.5441646265745450e-02 5.3647900953469149e-02
		20 -1.6539114897139909e-01 2.1397130301406403e-01 -1.0949816014942894e-02
		21 1.3818067438426573e-01 -6.8993959043769607e-02 -2.1299386806295124e-02
		22 -1.5856475763177083e-03 1.5748026932167003e-01 7.4938732730195579e-02
		23 3.9340145378663122e-02 -1.4061855355790968e-02 -9.4604853769769570e-02
		24 -4.0312184075427006e-02 1.5211975019366620e-02 2.0132865843451725e-02
		37 -5.7540799130195752e-01 5.0058614364608629e-02 1.7327763650198574e-01
		38 1.3880800864979662e-01 -1.1430713799896731e-02 -9.5273453741880343e-02
		39 1.3583699403986030e-01 7.1359222213997292e-02 3.6415542956628806e-02
		40 2.4826377557322687e-01 -8.7545078947765323e-02 -1.6810450734482277e-01
		41 -9.9940408667160155e-02 -4.7990932334050156e-02 9.9884783379563344e-02
		42 -5.1291223401165813e-02 4.7496283547191202e-02 -9.4577003424099033e-04
		43 3.2988332629179412e-02 -1.0775544344105276e-01 -1.4421909297187224e-01
		44 7.4156020575267502e-03 -1.6440936142548804e-03 -6.8207536960046720e-03
		45 6.0379992226191302e-02 1.2659562736103339e-01 2.3394684516017537e-02
		46 -9.9942524249085951e-02 1.1237800722245612e-01 1.0203699454103866e-01
		47 1.9442848972770918e-01 6.9497639530798572e-02 -1.3132256701126685e-01
		48 7.8378396725857863e-02 -1.1885470662272486e-01 1.3371799785827665e-01
		...

unittest/force-styles/tests/manybody-pair-airebo_00.yaml

0 → 100644

+123 −0

Original line number	Diff line number	Diff line
		---
		lammps_version: 5 May 2020
		date_generated: Wed May 27 16:28:51 202
		epsilon: 1e-07
		prerequisites: ! \|
		pair airebo
		pre_commands: ! \|
		variable newton_pair delete
		variable newton_pair index on
		post_commands: ! ""
		input_file: in.airebo
		pair_style: airebo 3.0 0 0
		pair_coeff: ! \|
		* * CH.airebo C H
		extract: ! ""
		natoms: 48
		init_vdwl: -184.961290756177
		init_coul: 0
		init_stress: ! \|-
		-1.5991107880755417e-02 1.7140062289608402e+00 -1.0794915656416637e+00 4.8928377143354418e-01 1.4299757801250498e-01 9.1729270327881118e-01
		init_forces: ! \|2
		1 1.3152583785902394e-01 4.8753765297722407e-02 -1.5563723988713196e-01
		2 -6.4677574125421855e-02 -3.6433365193474787e-02 -1.3515634466513748e-01
		3 1.6366540055346573e-03 1.6053102235330685e-02 -1.4025763253580847e-02
		4 -8.7465878593573243e-02 -4.5665446908147445e-02 6.9471852842624970e-02
		5 1.3196006750610195e-02 -8.8650251156534021e-03 4.7800865230702150e-02
		6 1.9299301808352459e-02 3.2589957088717370e-02 9.4282242729599730e-02
		7 -3.4087548212679419e-01 -1.2294752667452695e+00 -5.1904944997164693e-01
		8 6.0078617802455783e-02 2.0498628992936883e-02 -9.3398597244978704e-03
		9 1.2467192886648326e-02 3.8099500610843495e-02 1.4081370285705760e-01
		10 -1.2918644768262050e-01 -2.1668533156799785e-02 -1.3804629901508914e-01
		11 3.2262037268716748e-01 1.1759176707599115e+00 5.8980717273254846e-01
		12 1.4376037289299093e-02 6.2603438310488174e-02 8.4228698980900824e-02
		27 4.7005361439318077e-02 -5.2408426176605377e-02 -5.5149578856349829e-02
		21 -5.0710356947559279e-02 -1.4285676294952748e-01 -3.0103912730198391e-02
		24 7.8265517181488331e-03 4.3251923864515054e-02 -5.8933854751528125e-02
		13 -3.5716712652627103e-02 1.3735681410832867e-02 1.4393711826134470e-02
		14 -2.7941716820501609e-02 3.1552257494521507e-02 -4.2877340897456456e-02
		15 1.5196317529582337e-02 -2.4839376668334828e-02 -5.3559475071731644e-02
		16 7.3420523773577977e-03 3.7613136334306359e-02 -2.8703713987937803e-02
		17 1.5584476459449964e-02 9.8879114554081271e-03 5.0428356540854230e-02
		18 -1.1905338802559173e-04 6.3435717951509374e-03 3.8589803704210474e-02
		19 -3.6317481447328021e-02 1.5667256621317516e-01 5.7218527576755107e-02
		20 4.5103361944769826e-02 -5.6143964618761297e-02 1.1055811359300005e-01
		22 2.1264619496304038e-02 -5.8783062697015775e-02 5.6556265461199795e-03
		23 4.1238140118919062e-02 -9.3062149465309579e-03 -5.7265617948053335e-02
		44 -2.7501983884904435e-03 -7.1276666877394812e-03 -5.4002244001689348e-03
		25 -9.4094738859907934e-02 7.9609978294326034e-04 -7.8044314532108583e-02
		26 4.4149651971254422e-02 1.1780662578757373e-02 5.7158432441624774e-02
		28 3.4569663809708134e-02 -2.0908322434320625e-01 -2.7708578780154147e-02
		29 5.2910800566559682e-04 6.4293440655586787e-02 -9.5734647942841478e-02
		30 -2.5656282692781196e-02 8.9866518259576811e-02 7.6113053684404353e-02
		31 3.4736314391823564e-02 1.0807969068365202e-01 1.4868993579665887e-01
		32 1.7988755611627966e-02 -3.0751094993370962e-02 -8.7482941885915211e-02
		33 -9.3425588225226341e-03 -2.1584491055374688e-02 -9.3877008553606200e-02
		34 -1.5684631199890900e-02 1.5044628958073569e-03 1.4853366946912826e-02
		35 3.1768878922333800e-02 -3.8885849858596389e-02 5.5946517738598732e-02
		36 -1.8964161137310365e-02 2.3983785394224535e-02 3.0086185086425243e-02
		39 -1.9729521703836572e-02 -6.3932341883306376e-02 -3.2518573786006422e-02
		37 -1.3157059382780328e-01 1.5168014676918418e-01 4.1142179440578630e-04
		38 -1.5988753846897796e-03 -2.5960455382179282e-02 2.0267750800645690e-02
		40 1.6488495970003630e-01 -2.1535919097797926e-01 -3.0400741445342494e-02
		41 -2.3107048489258319e-02 9.3912679031607021e-02 7.4598236747208668e-03
		42 5.2864856296723328e-02 4.7976966093041584e-02 -5.4878418640677884e-02
		43 -3.4984194842396499e-01 2.7616124926611707e-01 3.3585356232387786e-02
		45 1.8178724152826475e-01 -1.8028798863029671e-01 -3.3398498292016243e-02
		46 7.6023397517703095e-02 -2.2544487533539470e-01 4.2072193193403246e-02
		47 -7.6877574240748030e-04 5.5783708545097566e-02 -2.0995954025529923e-02
		48 5.1056308529232042e-02 8.5470102504109025e-02 6.8395640494008869e-02
		run_vdwl: -185.084340567887
		run_coul: 0
		run_stress: ! \|-
		-1.3323153386673774e+00 6.5009894327154760e-02 -1.7326291586383442e+00 4.9671868735735564e-01 2.8136179703319608e-02 5.7806981457586715e-01
		run_forces: ! \|2
		1 6.8355528493844298e-02 -1.1944451443270802e-01 -4.4125204825235098e-01
		2 -1.2861924608968991e-01 -4.4137097431923344e-02 -1.2751824466012474e-01
		3 8.1494435661480014e-02 -3.6920590518428054e-03 1.0040642950505263e-01
		4 3.7527017608456914e-01 6.6940856681461991e-02 5.8019895967875557e-01
		5 -1.8393789675484831e-01 -1.5834568564675960e-01 -8.6224034419114470e-02
		6 -1.7282212455395130e-01 4.5083734857249647e-02 3.1197253351678889e-02
		7 -3.3619376905194437e-01 -5.8091977753188084e-01 -5.8107276386347717e-01
		8 1.0273233422549642e-01 -8.5412334130676976e-02 5.6323287362551079e-02
		9 -1.3215510856196822e-02 -3.8099218776399491e-02 2.0437541579240195e-01
		10 1.6412187218573659e-01 4.5430627507431653e-01 -7.0297693657988702e-01
		11 -4.9902630586834862e-02 6.7017696686888217e-01 8.2705477529688232e-01
		12 5.2147711171131816e-02 -1.6146646227932876e-01 1.8929213157343128e-01
		27 4.0569120071207609e-02 -4.4990684200391068e-02 -4.9804224785798434e-02
		21 1.6856210984353245e-01 -7.9511292426074076e-02 1.0001675896785096e-02
		24 -9.2732980601280657e-02 -1.0950138658861922e-02 -4.0836736654732086e-02
		13 6.4751997045543686e-02 -3.5563305441624971e-01 1.2820269624458880e-01
		14 -1.5333471357819128e-01 1.5914151143699928e-02 -6.5037280503974712e-02
		15 1.2286738982966094e-01 1.9265004204325895e-01 -4.9637041122573833e-02
		16 -1.0852990429909931e-01 7.3201982309721483e-02 -2.4712787611616815e-01
		17 6.0229575881071917e-02 -1.8934283782071015e-02 6.7629621559359809e-02
		18 9.6466429473633097e-02 -9.9301800509148969e-02 1.5137717899747341e-01
		19 -7.7003389183944088e-02 -2.3023763423969890e-02 4.8266701905256490e-02
		20 -1.7916905871455191e-01 1.9867797610853855e-01 4.8402207345646708e-02
		22 3.4304140788237750e-02 1.3519423218540497e-01 6.6300981648753990e-02
		23 6.2839752037413682e-02 -2.6370577409609117e-02 -1.1545103162740503e-01
		44 7.4865147797376075e-04 -1.9134731646395786e-03 -2.0910975730097647e-03
		25 -1.2036034340714141e-01 5.2468101598679873e-02 4.3362109026140239e-02
		26 -1.3709346740420025e-01 -9.5632079961340877e-02 5.9007750969542250e-02
		28 -6.4018377994091560e-02 6.0553928500104437e-02 -1.8776358251620712e-01
		29 9.6890302093696382e-02 -1.2338057085228121e-01 6.7295979231108971e-03
		30 1.5163669686192729e-01 -1.4218642480904720e-01 7.9473882014891972e-02
		31 3.1597012409922437e-02 1.8162006569087685e-01 8.0853434851491893e-02
		32 -1.5574245261504957e-01 -1.4903833490853655e-02 -5.9160677478346482e-02
		33 1.4736721012005907e-01 -3.2985065985107143e-02 -6.7005897560507538e-02
		34 2.2444726480772675e-01 1.4487810359056891e-01 7.1462055528190113e-02
		35 -8.5673030495807490e-02 6.1015455839103921e-02 1.2177185351699812e-01
		36 -8.9050814377041709e-02 -9.1447680120703895e-02 -1.4873052627530475e-01
		39 1.5210289064479374e-01 6.3318639778475738e-02 2.3309631651053708e-02
		37 -6.2333640474717122e-01 5.1087346671760403e-02 1.7873483824820902e-01
		38 1.1822724805114426e-01 1.3806051076594161e-03 -7.8201063267624660e-02
		40 2.9670421707793115e-01 -1.4891122500091292e-01 -2.2577727039126999e-01
		41 -1.1163722101360789e-01 -1.6291547452462640e-02 1.1570402265470292e-01
		42 -2.8439534417055767e-02 4.1199861152822509e-02 -2.5621427173460498e-02
		43 -3.1571378405888584e-01 3.7002322228513365e-02 -1.2890733821154285e-01
		45 2.7239277705401937e-01 7.6632675253599444e-03 -9.6378796865211891e-03
		46 -7.4845763922132422e-02 2.0438477364830343e-02 1.4619059575391516e-01
		47 1.9442828039042842e-01 7.3643646110724048e-02 -1.5176869728387757e-01
		48 1.2011729494053558e-01 -1.3053139348677081e-01 1.5597458770641501e-01
		...

unittest/force-styles/tests/manybody-pair-airebo_m.yaml

0 → 100644

+123 −0

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