Loading unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml 0 → 100644 +96 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Tue Aug 11 09:15:04 202 epsilon: 5e-14 prerequisites: ! | atom full pair morse/smooth/linear pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: morse/smooth/linear 8.0 pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648 3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622 \n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374 2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864 \n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691 14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073 \n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736 2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994 \n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927 2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396 \n" extract: ! | d0 2 r0 2 alpha 2 natoms: 29 init_vdwl: 110.576455574558 init_coul: 0 init_stress: ! |2- 2.0965672593667708e+02 2.1015032692452459e+02 3.3202360755330801e+02 -3.7942655658588343e+01 2.3588817932865467e+01 3.0835767484464419e+01 init_forces: ! |2 1 -3.0480780002327008e+00 2.7921984122028618e+01 3.5405528010927227e+01 2 1.7192246011451811e+01 1.4143557582376275e+01 -2.0236514220183114e+01 3 -1.4198382794249000e+01 -3.5992270842783007e+01 -1.4439948386213564e+01 4 -3.5571543955166662e+00 9.2208514241020678e-01 -2.5349681982497936e+00 5 -1.1301072607183411e+00 -1.9175172427659009e+00 5.0830194514203129e+00 6 -4.9081806263588575e+01 5.2933354037517596e+01 4.4324760767644200e+01 7 -6.5864013709165958e-01 -1.4367994435644658e+01 -9.1085601115349490e+01 8 1.1150805850946377e+00 -4.4339866650423687e+00 2.5401312718266635e+01 9 7.4783930937568188e+00 8.0676720298458289e+00 3.3115612041353316e+01 10 3.3188057609406087e+01 -4.4107423530419425e+01 -1.2533250685202610e+01 11 -9.8644754274471402e-01 -2.5309184692840789e+00 -4.1172191247102985e+00 12 7.4159396774726947e+00 3.1970602905033090e+00 -3.0999793772095403e+00 13 3.7535455067051284e+00 -1.4897927833271114e+00 -6.7477453438214360e-02 14 -1.5383546569690458e+00 3.0912292765196109e-01 -3.9556251540727660e+00 15 -8.5848623703835225e-02 3.9007406258082198e+00 1.3813013508321210e+00 16 2.9105971441820422e+01 -2.3344118296546768e+01 -6.1783781738583087e+01 17 -2.4933886705568032e+01 1.6819227323062634e+01 6.9127586364919054e+01 18 -2.0463150235275587e-02 -3.1682923586303320e-02 2.7190932368002206e-02 19 2.4436300234190135e-04 2.0012946485199428e-04 1.5669609108697242e-04 20 -2.8081912468459465e-04 -2.4223792822233381e-04 -4.8875919887793612e-05 21 -7.8515953056435253e+00 -9.3116035968764841e+00 2.6685440056459196e+01 22 -1.2867736365314238e+01 -3.1182930701545755e+00 -2.0188464470088331e+01 23 2.0716179059819009e+01 1.2433662272735450e+01 -6.4932678015133840e+00 24 5.1337007408372548e+00 -2.4468533130324765e+01 1.3657847418029165e+01 25 -1.7989393885078467e+01 2.8952531925571088e+00 -1.5124698757200122e+01 26 1.2846154844554052e+01 2.1568770430924985e+01 1.4520235362983340e+00 27 4.7651727706625060e+00 -2.6604514922840195e+01 9.9133238206128400e+00 28 -2.0185283324769507e+01 8.6749457166585184e+00 -1.3657622291951469e+01 29 1.5422773525965512e+01 1.7931256323978314e+01 3.7433644846642018e+00 run_vdwl: 98.417588075604 run_coul: 0 run_stress: ! |2- 1.9601417183585471e+02 1.9700368853406772e+02 2.9154296827992243e+02 -3.7890872102168025e+01 2.2194690018415880e+01 2.9595931426759432e+01 run_forces: ! |2 1 -1.2307305201683669e+00 2.6447509305163727e+01 3.0470800924098523e+01 2 1.4299083308853650e+01 1.1826264766972807e+01 -1.6429998389881643e+01 3 -1.4157389063933350e+01 -3.1600856808471050e+01 -1.2693607969343061e+01 4 -3.3658701307181786e+00 8.8274427277102663e-01 -2.4548191756434177e+00 5 -1.0445920630425243e+00 -1.7759542240829833e+00 4.8041006652309290e+00 6 -4.3663249501195480e+01 4.6750257951934081e+01 3.2568897712249886e+01 7 -1.1941996581070721e-01 -1.2508303885030813e+01 -7.4567467003068529e+01 8 -2.8365183621696771e-01 -2.4283998406502945e+00 2.4825225007617721e+01 9 6.4234184377526304e+00 6.6360503245786022e+00 2.7951975394615243e+01 10 3.0610663078987621e+01 -4.1069619835647295e+01 -1.2566492949739969e+01 11 -9.5038761789038062e-01 -2.2898897341045954e+00 -3.7835192708263246e+00 12 7.2054253435572519e+00 3.1352360891284623e+00 -3.4732368787593755e+00 13 3.5724626043568888e+00 -1.3512903581673283e+00 -5.3544979313710710e-02 14 -1.3844723456086208e+00 2.2392513651771506e-01 -3.5288110784726916e+00 15 -1.6704585605001740e-01 3.8585136513780287e+00 1.4472031447069291e+00 16 2.5395501554353512e+01 -2.1203014586738636e+01 -5.1476843446578606e+01 17 -2.1108999005587926e+01 1.4497424828459637e+01 5.8945089304411582e+01 18 -2.0407885139876018e-02 -3.1613478806902184e-02 2.7095801901916405e-02 19 1.8505535479816727e-04 1.5148781843684435e-04 1.4466565142221593e-04 20 -2.1725919415478855e-04 -1.8964914225522977e-04 -3.4850592786958239e-05 21 -7.1560574272745390e+00 -7.8117417587142493e+00 2.3472474332002371e+01 22 -1.1620561455492469e+01 -2.9918169870657452e+00 -1.7768473787797753e+01 23 1.8773358904345674e+01 1.0807449396958578e+01 -5.7001611321217229e+00 24 5.8670774694819343e+00 -2.2854064241583384e+01 1.3389367814003592e+01 25 -1.7841968739230779e+01 2.5813803672129412e+00 -1.5089203819513493e+01 26 1.1965180636297607e+01 2.0268154831625505e+01 1.6847640847945964e+00 27 4.4982185784244653e+00 -2.3705161804550581e+01 8.3847128455906059e+00 28 -1.7971511747703875e+01 7.7287341777176994e+00 -1.1947618548178538e+01 29 1.3475957448492176e+01 1.5978120604518875e+01 3.5619815829562675e+00 ... Loading
unittest/force-styles/tests/mol-pair-morse_smooth_linear.yaml 0 → 100644 +96 −0 Original line number Diff line number Diff line --- lammps_version: 21 Jul 2020 date_generated: Tue Aug 11 09:15:04 202 epsilon: 5e-14 prerequisites: ! | atom full pair morse/smooth/linear pre_commands: ! "" post_commands: ! "" input_file: in.fourmol pair_style: morse/smooth/linear 8.0 pair_coeff: ! "1 1 0.0202798941614106 2.78203488021395 2.725417159299 \n1 2 0.0101167811264648 3.9793050302425 1.90749569018897 \n1 3 0.0202934330695928 2.43948720203264 3.10711749999622 \n1 4 0.0175731334238374 2.48316585521317 3.05258880102438 \n1 5 0.0175731334238374 2.48316585521317 3.05258880102438 \n2 2 0.00503064360487288 6.98433077606902 1.08960295117864 \n2 3 0.0101296013842819 3.31380153807866 2.28919067558352 \n2 4 0.00497405122588691 14.0508902925745 0.544416409093563 \n2 5 0.00877114211614446 3.39491256196178 2.23466262511073 \n3 3 0.0203039874239943 2.17204344301477 3.48881895084762 \n3 4 0.0175825321440736 2.20660439192238 3.43428999287994 \n3 5 0.0175825321440736 2.20660439192238 3.43428999287994 \n4 4 0.0152259201379927 2.24227873774009 3.37976131582396 \n4 5 0.0152259201379927 2.24227873774009 3.37976131582396 \n5 5 0.0152259201379927 2.24227873774009 3.37976131582396 \n" extract: ! | d0 2 r0 2 alpha 2 natoms: 29 init_vdwl: 110.576455574558 init_coul: 0 init_stress: ! |2- 2.0965672593667708e+02 2.1015032692452459e+02 3.3202360755330801e+02 -3.7942655658588343e+01 2.3588817932865467e+01 3.0835767484464419e+01 init_forces: ! |2 1 -3.0480780002327008e+00 2.7921984122028618e+01 3.5405528010927227e+01 2 1.7192246011451811e+01 1.4143557582376275e+01 -2.0236514220183114e+01 3 -1.4198382794249000e+01 -3.5992270842783007e+01 -1.4439948386213564e+01 4 -3.5571543955166662e+00 9.2208514241020678e-01 -2.5349681982497936e+00 5 -1.1301072607183411e+00 -1.9175172427659009e+00 5.0830194514203129e+00 6 -4.9081806263588575e+01 5.2933354037517596e+01 4.4324760767644200e+01 7 -6.5864013709165958e-01 -1.4367994435644658e+01 -9.1085601115349490e+01 8 1.1150805850946377e+00 -4.4339866650423687e+00 2.5401312718266635e+01 9 7.4783930937568188e+00 8.0676720298458289e+00 3.3115612041353316e+01 10 3.3188057609406087e+01 -4.4107423530419425e+01 -1.2533250685202610e+01 11 -9.8644754274471402e-01 -2.5309184692840789e+00 -4.1172191247102985e+00 12 7.4159396774726947e+00 3.1970602905033090e+00 -3.0999793772095403e+00 13 3.7535455067051284e+00 -1.4897927833271114e+00 -6.7477453438214360e-02 14 -1.5383546569690458e+00 3.0912292765196109e-01 -3.9556251540727660e+00 15 -8.5848623703835225e-02 3.9007406258082198e+00 1.3813013508321210e+00 16 2.9105971441820422e+01 -2.3344118296546768e+01 -6.1783781738583087e+01 17 -2.4933886705568032e+01 1.6819227323062634e+01 6.9127586364919054e+01 18 -2.0463150235275587e-02 -3.1682923586303320e-02 2.7190932368002206e-02 19 2.4436300234190135e-04 2.0012946485199428e-04 1.5669609108697242e-04 20 -2.8081912468459465e-04 -2.4223792822233381e-04 -4.8875919887793612e-05 21 -7.8515953056435253e+00 -9.3116035968764841e+00 2.6685440056459196e+01 22 -1.2867736365314238e+01 -3.1182930701545755e+00 -2.0188464470088331e+01 23 2.0716179059819009e+01 1.2433662272735450e+01 -6.4932678015133840e+00 24 5.1337007408372548e+00 -2.4468533130324765e+01 1.3657847418029165e+01 25 -1.7989393885078467e+01 2.8952531925571088e+00 -1.5124698757200122e+01 26 1.2846154844554052e+01 2.1568770430924985e+01 1.4520235362983340e+00 27 4.7651727706625060e+00 -2.6604514922840195e+01 9.9133238206128400e+00 28 -2.0185283324769507e+01 8.6749457166585184e+00 -1.3657622291951469e+01 29 1.5422773525965512e+01 1.7931256323978314e+01 3.7433644846642018e+00 run_vdwl: 98.417588075604 run_coul: 0 run_stress: ! |2- 1.9601417183585471e+02 1.9700368853406772e+02 2.9154296827992243e+02 -3.7890872102168025e+01 2.2194690018415880e+01 2.9595931426759432e+01 run_forces: ! |2 1 -1.2307305201683669e+00 2.6447509305163727e+01 3.0470800924098523e+01 2 1.4299083308853650e+01 1.1826264766972807e+01 -1.6429998389881643e+01 3 -1.4157389063933350e+01 -3.1600856808471050e+01 -1.2693607969343061e+01 4 -3.3658701307181786e+00 8.8274427277102663e-01 -2.4548191756434177e+00 5 -1.0445920630425243e+00 -1.7759542240829833e+00 4.8041006652309290e+00 6 -4.3663249501195480e+01 4.6750257951934081e+01 3.2568897712249886e+01 7 -1.1941996581070721e-01 -1.2508303885030813e+01 -7.4567467003068529e+01 8 -2.8365183621696771e-01 -2.4283998406502945e+00 2.4825225007617721e+01 9 6.4234184377526304e+00 6.6360503245786022e+00 2.7951975394615243e+01 10 3.0610663078987621e+01 -4.1069619835647295e+01 -1.2566492949739969e+01 11 -9.5038761789038062e-01 -2.2898897341045954e+00 -3.7835192708263246e+00 12 7.2054253435572519e+00 3.1352360891284623e+00 -3.4732368787593755e+00 13 3.5724626043568888e+00 -1.3512903581673283e+00 -5.3544979313710710e-02 14 -1.3844723456086208e+00 2.2392513651771506e-01 -3.5288110784726916e+00 15 -1.6704585605001740e-01 3.8585136513780287e+00 1.4472031447069291e+00 16 2.5395501554353512e+01 -2.1203014586738636e+01 -5.1476843446578606e+01 17 -2.1108999005587926e+01 1.4497424828459637e+01 5.8945089304411582e+01 18 -2.0407885139876018e-02 -3.1613478806902184e-02 2.7095801901916405e-02 19 1.8505535479816727e-04 1.5148781843684435e-04 1.4466565142221593e-04 20 -2.1725919415478855e-04 -1.8964914225522977e-04 -3.4850592786958239e-05 21 -7.1560574272745390e+00 -7.8117417587142493e+00 2.3472474332002371e+01 22 -1.1620561455492469e+01 -2.9918169870657452e+00 -1.7768473787797753e+01 23 1.8773358904345674e+01 1.0807449396958578e+01 -5.7001611321217229e+00 24 5.8670774694819343e+00 -2.2854064241583384e+01 1.3389367814003592e+01 25 -1.7841968739230779e+01 2.5813803672129412e+00 -1.5089203819513493e+01 26 1.1965180636297607e+01 2.0268154831625505e+01 1.6847640847945964e+00 27 4.4982185784244653e+00 -2.3705161804550581e+01 8.3847128455906059e+00 28 -1.7971511747703875e+01 7.7287341777176994e+00 -1.1947618548178538e+01 29 1.3475957448492176e+01 1.5978120604518875e+01 3.5619815829562675e+00 ...
