Loading unittest/force-styles/tests/atomic-pair-meam_spline.yaml 0 → 100644 +91 −0 Original line number Diff line number Diff line --- 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: ! |- -1.3790554770531864e+02 -1.4796019532345704e+02 -1.2695822186179616e+02 -9.5340055843860583e+00 -2.3259375412442342e+01 3.8153285115911913e+01 run_forces: ! |2 1 3.5086034357051035e+00 -1.3832098977035816e+00 -2.9787172241828053e-01 2 -8.7858901832133629e-01 1.4730792686369756e+00 1.4153652084673130e+00 3 6.8100489528455221e-01 7.2977966248387949e+00 3.5755634726044123e+00 4 1.4894246482548736e+00 1.4837422363790622e+00 -4.8420669124828430e-01 5 -2.7311699606192517e+00 -3.0295874055286465e+00 1.1967774866963374e+00 6 9.0433413753708192e-01 1.5868295885240083e-01 -8.5209508637998099e-01 7 -2.2159826213221945e-01 -4.5287706057643834e-01 -5.3889815621402271e-02 8 -3.2299490267459032e+00 2.7823585498004735e+00 8.0777049450167071e-01 9 -3.0584937569863331e+00 -9.6460940939188666e-01 1.6618649317157125e-01 10 5.4463521755389577e-01 -9.3292969426617631e+00 2.2564374299897118e+01 11 -1.3821675333932457e+00 4.9814974894668262e+00 -6.8153507629670305e+00 12 -5.5693958122685128e-02 1.2715998886193272e+00 -2.1630025905480759e+00 13 4.5968795792006079e+00 -5.1344654486065462e+00 3.9250553951483103e-01 14 2.1392341081356485e+00 -1.1655861959252005e+00 5.4751786756477794e-01 15 1.7341412670432161e+00 1.8141556098674534e+00 7.0431414285193017e-01 16 -8.3661133989893806e+00 2.3420276938987352e+00 -7.6016111470017300e+00 17 3.6529145482632686e-01 1.6607714094667467e-01 -1.6987229721114327e-01 18 7.1136628052133144e-01 -4.3734709654417045e+00 -3.2252028703549707e-02 19 -5.9370792180259202e-01 4.1384504925870580e+00 -5.7998200472271533e-01 20 2.6139308615581283e+00 1.0405203043498585e+00 -9.3957785224592849e-01 21 -1.5592763831709282e+00 3.5863015093644302e-01 -1.0006375436715582e+00 22 5.6184017734039782e-01 4.0653913071954220e+00 -2.3860701609019110e+00 23 1.4501358996036311e+00 6.0018801823265544e-01 1.2822873275571993e+00 24 -1.7390705727825817e+00 -1.3002893598605003e-01 -5.4124617185211998e-01 25 -1.1116754512747864e+00 9.3582649044762345e-01 -9.5815952070152677e-01 26 1.1835123448107867e+00 -2.9187864345943404e-01 1.5069565888166874e+00 27 -6.7062583941809095e-01 -3.2630956893194272e+00 -3.7144673843698044e+00 28 -5.5537435362925693e+00 -2.5716494416180469e+00 -4.4918650660397241e-01 29 1.4097795894076732e+00 -9.4764440427736352e-01 -2.3971019891811221e+00 30 1.9017154117916961e+00 -4.6838293532123672e+00 1.1080544795378526e+00 31 1.5146769796445219e+00 2.2924358188600724e+00 -1.4564208222136106e+00 32 3.8413683318324394e+00 5.1876974979260093e-01 -2.3746713026179731e+00 ... Loading
unittest/force-styles/tests/atomic-pair-meam_spline.yaml 0 → 100644 +91 −0 Original line number Diff line number Diff line --- 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: ! |- -1.3790554770531864e+02 -1.4796019532345704e+02 -1.2695822186179616e+02 -9.5340055843860583e+00 -2.3259375412442342e+01 3.8153285115911913e+01 run_forces: ! |2 1 3.5086034357051035e+00 -1.3832098977035816e+00 -2.9787172241828053e-01 2 -8.7858901832133629e-01 1.4730792686369756e+00 1.4153652084673130e+00 3 6.8100489528455221e-01 7.2977966248387949e+00 3.5755634726044123e+00 4 1.4894246482548736e+00 1.4837422363790622e+00 -4.8420669124828430e-01 5 -2.7311699606192517e+00 -3.0295874055286465e+00 1.1967774866963374e+00 6 9.0433413753708192e-01 1.5868295885240083e-01 -8.5209508637998099e-01 7 -2.2159826213221945e-01 -4.5287706057643834e-01 -5.3889815621402271e-02 8 -3.2299490267459032e+00 2.7823585498004735e+00 8.0777049450167071e-01 9 -3.0584937569863331e+00 -9.6460940939188666e-01 1.6618649317157125e-01 10 5.4463521755389577e-01 -9.3292969426617631e+00 2.2564374299897118e+01 11 -1.3821675333932457e+00 4.9814974894668262e+00 -6.8153507629670305e+00 12 -5.5693958122685128e-02 1.2715998886193272e+00 -2.1630025905480759e+00 13 4.5968795792006079e+00 -5.1344654486065462e+00 3.9250553951483103e-01 14 2.1392341081356485e+00 -1.1655861959252005e+00 5.4751786756477794e-01 15 1.7341412670432161e+00 1.8141556098674534e+00 7.0431414285193017e-01 16 -8.3661133989893806e+00 2.3420276938987352e+00 -7.6016111470017300e+00 17 3.6529145482632686e-01 1.6607714094667467e-01 -1.6987229721114327e-01 18 7.1136628052133144e-01 -4.3734709654417045e+00 -3.2252028703549707e-02 19 -5.9370792180259202e-01 4.1384504925870580e+00 -5.7998200472271533e-01 20 2.6139308615581283e+00 1.0405203043498585e+00 -9.3957785224592849e-01 21 -1.5592763831709282e+00 3.5863015093644302e-01 -1.0006375436715582e+00 22 5.6184017734039782e-01 4.0653913071954220e+00 -2.3860701609019110e+00 23 1.4501358996036311e+00 6.0018801823265544e-01 1.2822873275571993e+00 24 -1.7390705727825817e+00 -1.3002893598605003e-01 -5.4124617185211998e-01 25 -1.1116754512747864e+00 9.3582649044762345e-01 -9.5815952070152677e-01 26 1.1835123448107867e+00 -2.9187864345943404e-01 1.5069565888166874e+00 27 -6.7062583941809095e-01 -3.2630956893194272e+00 -3.7144673843698044e+00 28 -5.5537435362925693e+00 -2.5716494416180469e+00 -4.4918650660397241e-01 29 1.4097795894076732e+00 -9.4764440427736352e-01 -2.3971019891811221e+00 30 1.9017154117916961e+00 -4.6838293532123672e+00 1.1080544795378526e+00 31 1.5146769796445219e+00 2.2924358188600724e+00 -1.4564208222136106e+00 32 3.8413683318324394e+00 5.1876974979260093e-01 -2.3746713026179731e+00 ...
