Loading unittest/force-styles/tests/atomic-pair-momb.yaml 0 → 100644 +89 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 23:12:52 202 epsilon: 7.5e-13 prerequisites: ! | pair momb pre_commands: ! "" post_commands: ! "" input_file: in.metal pair_style: momb 8.0 0.75 20.0 pair_coeff: ! | * * 6.08 0.317 2.340 24.18 11.51 extract: ! "" natoms: 32 init_vdwl: -10463.8858411894 init_coul: 0 init_stress: ! |- -4.5982351309125661e+03 -4.6159516977505191e+03 -4.5897073530458192e+03 -1.3518810495042906e+01 2.8104075512935403e+00 4.2970059621415224e+00 init_forces: ! |2 1 9.1779737606466472e-01 1.0649256879602969e+00 1.8647482702851059e-01 2 -6.8246058322387171e-02 -4.2957614486128420e-01 -8.6291497938984207e-01 3 3.9953169826771884e-01 1.1195193117296665e+00 -7.0134655404352486e-02 4 2.4163864174710614e-01 3.6313608266275355e-01 -1.4333810412820149e+00 5 -3.1485150269312179e-01 9.3052465695103059e-01 2.0665520687586447e-01 6 1.1053187647374259e+00 8.1612597673927256e-01 8.5671825566479942e-01 7 -1.4899543531328430e+00 1.0079450541179826e+00 1.7083730404960251e-01 8 4.7096536804979650e-01 8.7231297766410965e-01 5.0931903061909090e-01 9 -7.4380452189091528e-01 1.7300907409270283e-01 9.5334187434027606e-01 10 -6.8003884008907534e-01 -7.7133062052232226e-01 -5.2076102134690094e-01 11 2.0153802036145052e-01 -5.4773290316032330e-01 -3.7251111652770907e-01 12 -1.6222679176365018e-01 -1.3242375966992643e+00 3.1518711307915559e-01 13 1.9327714401552143e-01 1.3716724899419197e-01 -2.9440156071424972e-01 14 1.7434846379560076e+00 -7.2247662260948275e-01 5.6658961716309353e-01 15 -2.2500875336000448e-01 7.9527943480303787e-02 1.4010784444828028e-01 16 -5.4772001201417808e-01 -1.8113987723596616e+00 6.2175508315254824e-01 17 4.1605079927678235e-01 9.1776014994995680e-01 -2.0584737455204238e-01 18 -5.5370143571121488e-01 -8.6403414401177203e-01 -4.5790174259767991e-01 19 -6.3164238169289888e-01 1.5002771943588256e-01 -1.0230265788981807e+00 20 -4.5352710135810392e-01 1.1332653391922127e+00 8.9282494327958661e-01 21 2.0779621053977699e+00 7.3480383919743719e-01 1.2330733436361418e-01 22 2.1003366213861696e-01 -8.0572257040939022e-01 -6.5036623256560278e-01 23 -2.1731399273501317e-01 2.0523614494481954e+00 -7.8338354146043754e-01 24 -3.2485536709313934e-01 3.6830723226397355e-01 -6.7013966942484515e-01 25 2.5537647464916580e-01 -4.2065999942606103e-01 -7.1504327717196625e-01 26 -1.4421031281622732e-01 -2.2950413771189941e+00 3.3561887461840012e-01 27 -1.3111010582509373e+00 -9.8192773819109558e-01 6.4411368964739957e-01 28 -1.3239338534385681e-01 1.3157915406361003e+00 6.3873582614624169e-01 29 1.0452359380463001e+00 1.1872921401452996e+00 -2.0608439037307891e-01 30 -1.2442109923751410e-01 -1.0770559238740045e+00 3.1395720300646190e-02 31 9.2984933250948032e-02 -1.8228335119987582e+00 2.3781726323623342e-01 32 -1.2461785964541576e+00 -5.4977549941894166e-01 8.3509737369560444e-01 run_vdwl: -10465.8413515726 run_coul: 0 run_stress: ! |- -4.5989233668382385e+03 -4.6177593858915625e+03 -4.5916090651558889e+03 -1.2424092403563131e+01 1.7013964296464619e+00 6.0883467998381882e+00 run_forces: ! |2 1 8.4198470261117553e-01 1.0153495574291247e+00 1.7109382518035801e-01 2 -7.5121877876583198e-02 -4.2599241104886904e-01 -8.6759570697158850e-01 3 3.5109795430827972e-01 1.0554625279207510e+00 -9.3619509195423056e-02 4 2.6603839528621798e-01 3.7705754918199963e-01 -1.3754693375524463e+00 5 -3.0787081742576916e-01 8.8121003888242377e-01 1.9777634557418011e-01 6 1.0754370880706272e+00 8.0221206313288329e-01 8.2390365792648668e-01 7 -1.4651008878030467e+00 1.0251960234129998e+00 1.3423583770802772e-01 8 4.2434589944626921e-01 8.3345075328014406e-01 5.1695521054053040e-01 9 -7.1259951171871627e-01 1.3056481375742440e-01 9.0292748502409603e-01 10 -6.5167477715725042e-01 -7.5857941464851120e-01 -4.8021121605168471e-01 11 1.9524022840020550e-01 -5.7633411994189432e-01 -3.7973448238338792e-01 12 -1.5231933195347258e-01 -1.2979327896885220e+00 3.1453938186377167e-01 13 1.8666934031186244e-01 1.2455281419832276e-01 -2.4918431158046606e-01 14 1.7288478568433234e+00 -6.6113176993529432e-01 5.3385579950234741e-01 15 -2.1851787444122728e-01 8.6346309678063560e-02 1.7041477649682801e-01 16 -5.9283560495212839e-01 -1.7629532546911051e+00 5.7747674641375735e-01 17 4.3813648675524464e-01 8.9656404881989582e-01 -1.8729024673962713e-01 18 -5.3745774232159960e-01 -8.4673884619545414e-01 -4.9003012388987433e-01 19 -6.0675027995629449e-01 1.1850584311977785e-01 -1.0446438035139618e+00 20 -4.5955083662432461e-01 1.1271366203863276e+00 8.7684749874699341e-01 21 1.8475659619245270e+00 1.0215600467704133e+00 -2.3366290246952381e-01 22 2.3634732874719688e-01 -7.5392745105157255e-01 -5.9560685383164857e-01 23 -1.8608799981202040e-01 2.0353606582114496e+00 -7.2750273667878607e-01 24 -3.2934621066742054e-01 3.5421377395063525e-01 -6.4513335361209467e-01 25 2.8068933312682143e-01 -3.8182835613705779e-01 -6.9205971304404967e-01 26 -1.1095562207158949e-01 -2.2358392051100626e+00 3.3344451201899439e-01 27 -1.2604476976770549e+00 -9.4591645833246396e-01 5.9136075442175340e-01 28 7.6604686124433385e-02 9.6346014894391985e-01 9.8202499581798364e-01 29 9.9823803412371959e-01 1.1727027000745527e+00 -1.6263664034530079e-01 30 -1.1429934926123231e-01 -1.0192015638725889e+00 5.1995009168094408e-02 31 6.2732878272861115e-02 -1.7944772843437771e+00 2.2916661162999974e-01 32 -1.2290397526330565e+00 -5.6005336615393952e-01 8.1636248982564741e-01 ... Loading
unittest/force-styles/tests/atomic-pair-momb.yaml 0 → 100644 +89 −0 Original line number Original line Diff line number Diff line --- lammps_version: 21 Aug 2020 date_generated: Sat Aug 22 23:12:52 202 epsilon: 7.5e-13 prerequisites: ! | pair momb pre_commands: ! "" post_commands: ! "" input_file: in.metal pair_style: momb 8.0 0.75 20.0 pair_coeff: ! | * * 6.08 0.317 2.340 24.18 11.51 extract: ! "" natoms: 32 init_vdwl: -10463.8858411894 init_coul: 0 init_stress: ! |- -4.5982351309125661e+03 -4.6159516977505191e+03 -4.5897073530458192e+03 -1.3518810495042906e+01 2.8104075512935403e+00 4.2970059621415224e+00 init_forces: ! |2 1 9.1779737606466472e-01 1.0649256879602969e+00 1.8647482702851059e-01 2 -6.8246058322387171e-02 -4.2957614486128420e-01 -8.6291497938984207e-01 3 3.9953169826771884e-01 1.1195193117296665e+00 -7.0134655404352486e-02 4 2.4163864174710614e-01 3.6313608266275355e-01 -1.4333810412820149e+00 5 -3.1485150269312179e-01 9.3052465695103059e-01 2.0665520687586447e-01 6 1.1053187647374259e+00 8.1612597673927256e-01 8.5671825566479942e-01 7 -1.4899543531328430e+00 1.0079450541179826e+00 1.7083730404960251e-01 8 4.7096536804979650e-01 8.7231297766410965e-01 5.0931903061909090e-01 9 -7.4380452189091528e-01 1.7300907409270283e-01 9.5334187434027606e-01 10 -6.8003884008907534e-01 -7.7133062052232226e-01 -5.2076102134690094e-01 11 2.0153802036145052e-01 -5.4773290316032330e-01 -3.7251111652770907e-01 12 -1.6222679176365018e-01 -1.3242375966992643e+00 3.1518711307915559e-01 13 1.9327714401552143e-01 1.3716724899419197e-01 -2.9440156071424972e-01 14 1.7434846379560076e+00 -7.2247662260948275e-01 5.6658961716309353e-01 15 -2.2500875336000448e-01 7.9527943480303787e-02 1.4010784444828028e-01 16 -5.4772001201417808e-01 -1.8113987723596616e+00 6.2175508315254824e-01 17 4.1605079927678235e-01 9.1776014994995680e-01 -2.0584737455204238e-01 18 -5.5370143571121488e-01 -8.6403414401177203e-01 -4.5790174259767991e-01 19 -6.3164238169289888e-01 1.5002771943588256e-01 -1.0230265788981807e+00 20 -4.5352710135810392e-01 1.1332653391922127e+00 8.9282494327958661e-01 21 2.0779621053977699e+00 7.3480383919743719e-01 1.2330733436361418e-01 22 2.1003366213861696e-01 -8.0572257040939022e-01 -6.5036623256560278e-01 23 -2.1731399273501317e-01 2.0523614494481954e+00 -7.8338354146043754e-01 24 -3.2485536709313934e-01 3.6830723226397355e-01 -6.7013966942484515e-01 25 2.5537647464916580e-01 -4.2065999942606103e-01 -7.1504327717196625e-01 26 -1.4421031281622732e-01 -2.2950413771189941e+00 3.3561887461840012e-01 27 -1.3111010582509373e+00 -9.8192773819109558e-01 6.4411368964739957e-01 28 -1.3239338534385681e-01 1.3157915406361003e+00 6.3873582614624169e-01 29 1.0452359380463001e+00 1.1872921401452996e+00 -2.0608439037307891e-01 30 -1.2442109923751410e-01 -1.0770559238740045e+00 3.1395720300646190e-02 31 9.2984933250948032e-02 -1.8228335119987582e+00 2.3781726323623342e-01 32 -1.2461785964541576e+00 -5.4977549941894166e-01 8.3509737369560444e-01 run_vdwl: -10465.8413515726 run_coul: 0 run_stress: ! |- -4.5989233668382385e+03 -4.6177593858915625e+03 -4.5916090651558889e+03 -1.2424092403563131e+01 1.7013964296464619e+00 6.0883467998381882e+00 run_forces: ! |2 1 8.4198470261117553e-01 1.0153495574291247e+00 1.7109382518035801e-01 2 -7.5121877876583198e-02 -4.2599241104886904e-01 -8.6759570697158850e-01 3 3.5109795430827972e-01 1.0554625279207510e+00 -9.3619509195423056e-02 4 2.6603839528621798e-01 3.7705754918199963e-01 -1.3754693375524463e+00 5 -3.0787081742576916e-01 8.8121003888242377e-01 1.9777634557418011e-01 6 1.0754370880706272e+00 8.0221206313288329e-01 8.2390365792648668e-01 7 -1.4651008878030467e+00 1.0251960234129998e+00 1.3423583770802772e-01 8 4.2434589944626921e-01 8.3345075328014406e-01 5.1695521054053040e-01 9 -7.1259951171871627e-01 1.3056481375742440e-01 9.0292748502409603e-01 10 -6.5167477715725042e-01 -7.5857941464851120e-01 -4.8021121605168471e-01 11 1.9524022840020550e-01 -5.7633411994189432e-01 -3.7973448238338792e-01 12 -1.5231933195347258e-01 -1.2979327896885220e+00 3.1453938186377167e-01 13 1.8666934031186244e-01 1.2455281419832276e-01 -2.4918431158046606e-01 14 1.7288478568433234e+00 -6.6113176993529432e-01 5.3385579950234741e-01 15 -2.1851787444122728e-01 8.6346309678063560e-02 1.7041477649682801e-01 16 -5.9283560495212839e-01 -1.7629532546911051e+00 5.7747674641375735e-01 17 4.3813648675524464e-01 8.9656404881989582e-01 -1.8729024673962713e-01 18 -5.3745774232159960e-01 -8.4673884619545414e-01 -4.9003012388987433e-01 19 -6.0675027995629449e-01 1.1850584311977785e-01 -1.0446438035139618e+00 20 -4.5955083662432461e-01 1.1271366203863276e+00 8.7684749874699341e-01 21 1.8475659619245270e+00 1.0215600467704133e+00 -2.3366290246952381e-01 22 2.3634732874719688e-01 -7.5392745105157255e-01 -5.9560685383164857e-01 23 -1.8608799981202040e-01 2.0353606582114496e+00 -7.2750273667878607e-01 24 -3.2934621066742054e-01 3.5421377395063525e-01 -6.4513335361209467e-01 25 2.8068933312682143e-01 -3.8182835613705779e-01 -6.9205971304404967e-01 26 -1.1095562207158949e-01 -2.2358392051100626e+00 3.3344451201899439e-01 27 -1.2604476976770549e+00 -9.4591645833246396e-01 5.9136075442175340e-01 28 7.6604686124433385e-02 9.6346014894391985e-01 9.8202499581798364e-01 29 9.9823803412371959e-01 1.1727027000745527e+00 -1.6263664034530079e-01 30 -1.1429934926123231e-01 -1.0192015638725889e+00 5.1995009168094408e-02 31 6.2732878272861115e-02 -1.7944772843437771e+00 2.2916661162999974e-01 32 -1.2290397526330565e+00 -5.6005336615393952e-01 8.1636248982564741e-01 ...
