diff --git a/unittest/force-styles/tests/atomic-pair-meam_spline.yaml b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml new file mode 100644 index 0000000000..26b41e3246 --- /dev/null +++ b/unittest/force-styles/tests/atomic-pair-meam_spline.yaml @@ -0,0 +1,91 @@ +--- +lammps_version: 21 Jul 2020 +date_generated: Fri Aug 7 14:45:37 202 +epsilon: 1e-14 +prerequisites: ! | + pair meam/spline +pre_commands: ! | + variable newton_pair delete + variable newton_pair index on +post_commands: ! "" +input_file: in.metal +pair_style: meam/spline +pair_coeff: ! | + * * TiO.meam.spline Ti O +extract: ! "" +natoms: 32 +init_vdwl: -135.560024161516 +init_coul: 0 +init_stress: ! |- + -1.3297046320597394e+02 -1.4273111356143593e+02 -1.2149083711144338e+02 -9.2199335163098581e+00 -2.3179321272432521e+01 3.4312876715331697e+01 +init_forces: ! |2 + 1 3.4650281839376587e+00 -1.2644771512592721e+00 -3.3035806488096231e-01 + 2 -8.7106983749262623e-01 1.6559369415496330e+00 1.4279283599936734e+00 + 3 6.4968880337641011e-01 7.3403077579963343e+00 3.7450814733634328e+00 + 4 1.4616858768455894e+00 1.3753831477415028e+00 -4.5544885009965497e-01 + 5 -2.7161270948140377e+00 -2.9214719226908978e+00 1.1766567721588883e+00 + 6 8.8987544925662199e-01 1.8879668602646510e-01 -8.4111377571068080e-01 + 7 -9.2851904907357286e-02 -4.0708264197394806e-01 -5.9773192695181998e-02 + 8 -3.2860422919896957e+00 2.6283164841324136e+00 8.1220330726198886e-01 + 9 -3.1485217238154646e+00 -1.1468460040414923e+00 1.7697962966490982e-01 + 10 1.8648101382938753e-01 -7.6079006198554691e+00 1.9563194857079282e+01 + 11 -1.2245650218739801e+00 3.0620045364519695e+00 -5.5181811853263616e+00 + 12 -6.0049089903961628e-01 1.2993822449829793e+00 -1.4666861115057899e+00 + 13 4.4940989651779102e+00 -5.2881235834773319e+00 4.6559894205997499e-01 + 14 2.3946545610143097e+00 -1.3847185335836272e+00 5.7383796358225092e-01 + 15 1.7257646903743733e+00 1.8150175084214373e+00 6.2885745503062873e-01 + 16 -7.5866011571607048e+00 2.5808401257592544e+00 -7.1251141015774166e+00 + 17 3.6545681873200764e-01 1.2708121048800661e-01 -6.2415336236179453e-02 + 18 6.8826638408350505e-01 -4.5619334129352254e+00 1.4042681120008038e-01 + 19 -5.6467238712420609e-01 4.3790767245118811e+00 -6.4481637961135585e-01 + 20 2.6207665608363166e+00 1.1303979925950218e+00 -1.0103942799189696e+00 + 21 -1.6344700139676429e+00 3.3688316240969390e-01 -9.8437174072970368e-01 + 22 5.4788020510121671e-01 4.0024302172914537e+00 -2.4109174296898987e+00 + 23 1.4512993152976910e+00 6.4842622002793338e-01 1.1962821455150749e+00 + 24 -1.7719925964344445e+00 -1.8081550475498678e-01 -5.6704197133627754e-01 + 25 -1.0809473397309781e+00 9.4601707030178539e-01 -7.9525626359968538e-01 + 26 1.1677157880701183e+00 -2.9408712056115927e-01 1.2553293244605923e+00 + 27 -7.0715080632567695e-01 -3.1678709714472566e+00 -3.5893923688312368e+00 + 28 -5.7614501134424128e+00 -2.6877275913072274e+00 -5.5784774841216656e-01 + 29 1.2882841167805357e+00 -9.0626311034935658e-01 -2.2204298159199154e+00 + 30 2.0771077210589186e+00 -4.6709171948180614e+00 1.3782704353736193e+00 + 31 1.4867111163388858e+00 2.4196890137058618e+00 -1.3329156106123738e+00 + 32 4.0861876180074033e+00 5.5424831866167956e-01 -2.5681732500505770e+00 +run_vdwl: -136.927175193919 +run_coul: 0 +run_stress: ! 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