Model Extended KIM ID = === Verification check vc-forces-numerical-derivative start (2019-07-20 01:34:53) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-forces-numerical-derivative !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Comparison of the analytical forces obtained from the model with forces computed by numerical differentiation using Richardson extrapolation for a randomly distorted non-periodic structure based off the equilibrium face-centered cubic (fcc) structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ----------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_ReaxFF_SinghSrinivasanNeekAmal_2013_CFH__SM_306840588959_000 Supported species : C F H random seed = 13 perturbation amplitude = 0.250 number unit cells per side = 2 ----------------------------------------------------------------------------------------------------- Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = C | a0 = 2.8610973358154297 | (Configuration in file "config-C.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 C 1 4.413818248232845e+00 4.413818274681539e+00 2.64487e-08 1.27976e-06 2 5.190341216634505e+00 5.190341208816180e+00 7.81832e-09 1.34033e-07 3 5.866692357217705e+00 5.866692335364249e+00 2.18535e-08 1.76044e-07 ----------------------------------------------------------------------------------------------------- 2 C 1 6.443556153623655e+00 6.443556390171355e+00 2.36548e-07 6.25593e-06 2 -4.418987504517070e+00 -4.418987161518978e+00 3.42998e-07 1.65196e-05 3 -9.473085856851512e-01 -9.473083387451176e-01 2.46940e-07 6.54511e-06 ----------------------------------------------------------------------------------------------------- 3 C 1 -3.200376423775644e+00 -3.200376392046708e+00 3.17289e-08 5.59252e-06 2 2.956674770442645e+00 2.956674697799129e+00 7.26435e-08 1.01403e-06 3 6.204873387315416e-01 6.204869401968131e-01 3.98535e-07 2.90247e-06 ----------------------------------------------------------------------------------------------------- 4 C 1 -1.234484478728654e+00 -1.234484269728954e+00 2.09000e-07 4.22726e-06 2 -3.453672014431010e+00 -3.453671921866113e+00 9.25649e-08 2.63890e-03 * 3 -3.970329690008250e+00 -3.970329984753265e+00 2.94745e-07 1.39835e-06 ----------------------------------------------------------------------------------------------------- 5 C 1 -4.143056144231766e+00 -4.143056265172819e+00 1.20941e-07 9.06648e-07 2 9.537104243344903e+00 9.537104129166533e+00 1.14178e-07 1.61050e-05 3 2.856746533783741e+00 2.856746384442337e+00 1.49341e-07 3.92820e-07 ----------------------------------------------------------------------------------------------------- 6 C 1 -4.025791213759493e+00 -4.025790806587607e+00 4.07172e-07 1.33177e-05 2 -6.785434053453177e+00 -6.785434502147143e+00 4.48694e-07 1.58714e-06 3 7.263488919050271e+00 7.263476977389739e+00 1.19417e-05 2.30259e-04 * ----------------------------------------------------------------------------------------------------- 7 C 1 -5.330336450390582e+00 -5.330337297681774e+00 8.47291e-07 5.87873e-06 2 9.629082108152616e+00 9.629081179418154e+00 9.28734e-07 2.69930e-05 3 1.971999304638573e+00 1.971999187882455e+00 1.16756e-07 1.74446e-06 ----------------------------------------------------------------------------------------------------- 8 C 1 9.722379074443888e+00 9.722382886637471e+00 3.81219e-06 5.24627e-06 2 7.622484124151757e-01 7.622489651524577e-01 5.52737e-07 6.14589e-06 3 7.881228470811156e+00 7.881227884068844e+00 5.86742e-07 1.70615e-05 ----------------------------------------------------------------------------------------------------- 9 C 1 4.996159621927110e+00 4.996159701188351e+00 7.92612e-08 1.11728e-06 2 5.080593551476744e+00 5.080593613707691e+00 6.22309e-08 2.47198e-06 3 8.931532281714757e+00 8.931533056373068e+00 7.74658e-07 1.51590e-05 ----------------------------------------------------------------------------------------------------- 10 C 1 -1.182703994568927e+01 -1.182704644922599e+01 6.50354e-06 8.86218e-06 2 -7.701114370073193e+00 -7.701114139787637e+00 2.30286e-07 6.87694e-06 3 4.963587051992988e-01 4.963651640365894e-01 6.45884e-06 3.72118e-05 ----------------------------------------------------------------------------------------------------- 11 C 1 -3.529305499148462e+00 -3.529306298524271e+00 7.99376e-07 8.35968e-06 2 7.613932840497124e+00 7.613935532086497e+00 2.69159e-06 1.96582e-05 3 -1.506095379896171e+00 -1.506094257166360e+00 1.12273e-06 3.36092e-05 ----------------------------------------------------------------------------------------------------- 12 C 1 5.419063608455141e+00 5.419063533705578e+00 7.47496e-08 1.40646e-06 2 -7.464963906019916e+00 -7.464963999206693e+00 9.31868e-08 1.21136e-06 3 -2.465602990627327e+00 -2.465602929226594e+00 6.14007e-08 1.57055e-07 ----------------------------------------------------------------------------------------------------- 13 C 1 -5.383478349559368e+00 -5.383478382376718e+00 3.28173e-08 1.51533e-06 2 -1.977863692788485e+01 -1.977863504780882e+01 1.88008e-06 9.00360e-05 * 3 -1.721187141079669e+01 -1.721186123224470e+01 1.01786e-05 1.71365e-04 * ----------------------------------------------------------------------------------------------------- 14 C 1 -4.144032378136921e-02 -4.143604696167662e-02 4.27682e-06 2.38781e-05 2 -2.697723183812261e+00 -2.697723184437286e+00 6.25024e-10 5.97116e-06 3 3.855821670112883e+00 3.855822396769752e+00 7.26657e-07 2.79999e-05 ----------------------------------------------------------------------------------------------------- 15 C 1 -6.464785149395277e+00 -6.464785589993239e+00 4.40598e-07 1.63882e-05 2 6.275689043185218e+00 6.275688678899181e+00 3.64286e-07 4.07114e-05 3 2.470171220435214e+00 2.470170406751595e+00 8.13684e-07 8.09934e-07 ----------------------------------------------------------------------------------------------------- 16 C 1 1.275296192468732e+00 1.275312331112811e+00 1.61386e-05 3.20227e-05 2 1.389480295340106e+01 1.389480697829948e+01 4.02490e-06 3.32107e-04 * 3 1.586936782490358e+01 1.586936987231236e+01 2.04741e-06 1.97228e-04 * ----------------------------------------------------------------------------------------------------- 17 C 1 8.750423178617472e+00 8.750423149964588e+00 2.86529e-08 4.00226e-07 2 4.753005403984901e+00 4.753005411887689e+00 7.90279e-09 9.61754e-07 3 2.911646397865196e+00 2.911646393292614e+00 4.57258e-09 6.96680e-08 ----------------------------------------------------------------------------------------------------- 18 C 1 -3.220886830793891e-01 -3.220887799683310e-01 9.68889e-08 3.90391e-06 2 -8.431990737950015e+00 -8.431989264764860e+00 1.47319e-06 6.80863e-07 3 -1.223977394253576e+00 -1.223976292601598e+00 1.10165e-06 9.60326e-07 ----------------------------------------------------------------------------------------------------- 19 C 1 -4.593019857685420e+00 -4.593020201610798e+00 3.43925e-07 2.02341e-06 2 7.629993338342120e+00 7.629994466150839e+00 1.12781e-06 1.72750e-06 3 -5.288793749832580e+00 -5.288793951689589e+00 2.01857e-07 5.72388e-07 ----------------------------------------------------------------------------------------------------- 20 C 1 3.716507189121317e+00 3.716507418732411e+00 2.29611e-07 4.39237e-06 2 -5.786738559873000e+00 -5.786737693169289e+00 8.66704e-07 2.89218e-05 3 -4.167006010839294e+00 -4.167005788783293e+00 2.22056e-07 2.35870e-06 ----------------------------------------------------------------------------------------------------- 21 C 1 7.135320267876619e+00 7.135319934357449e+00 3.33519e-07 2.31592e-06 2 4.472790773390735e+00 4.472791503997643e+00 7.30607e-07 3.60751e-06 3 6.172310600308278e-01 6.172321708844680e-01 1.11085e-06 2.73411e-05 ----------------------------------------------------------------------------------------------------- 22 C 1 -5.690168347571536e+00 -5.690170882959276e+00 2.53539e-06 1.26242e-05 2 -7.253123617428046e+00 -7.253123378189169e+00 2.39239e-07 1.47331e-06 3 -1.559718220647311e+00 -1.559734508969405e+00 1.62883e-05 1.65283e-04 * ----------------------------------------------------------------------------------------------------- 23 C 1 -6.160049547941358e+00 -6.160049563972439e+00 1.60311e-08 1.61817e-07 2 4.111932069696496e+00 4.111932017051564e+00 5.26449e-08 4.45664e-07 3 -6.798977666142668e+00 -6.798977520686570e+00 1.45456e-07 3.89104e-06 ----------------------------------------------------------------------------------------------------- 24 C 1 2.834277464018903e+00 2.834277866314957e+00 4.02296e-07 1.38555e-05 2 -2.306748861032326e+00 -2.306749185351388e+00 3.24319e-07 7.21041e-06 3 -1.932189696098031e+00 -1.932188912755323e+00 7.83343e-07 3.51609e-05 ----------------------------------------------------------------------------------------------------- 25 C 1 9.988725414728373e+00 9.988725169063647e+00 2.45665e-07 2.79921e-04 * 2 5.900410315326429e+00 5.900410811900581e+00 4.96574e-07 4.23508e-06 3 -2.834869255816296e+00 -2.834869981122591e+00 7.25306e-07 9.39671e-06 ----------------------------------------------------------------------------------------------------- 26 C 1 1.470561350023503e+00 1.470560673631811e+00 6.76392e-07 1.79180e-05 2 -9.038633018192183e+00 -9.038633194320008e+00 1.76128e-07 7.77353e-06 3 9.175875607075159e+00 9.175863775454259e+00 1.18316e-05 2.96708e-06 ----------------------------------------------------------------------------------------------------- 27 C 1 -5.494185560042950e+00 -5.494185562301413e+00 2.25846e-09 4.65865e-07 2 1.239772608641758e+01 1.239772615624206e+01 6.98245e-08 3.74317e-06 3 -4.611576704688789e+00 -4.611576207621367e+00 4.97067e-07 1.34117e-05 ----------------------------------------------------------------------------------------------------- 28 C 1 7.727388545663519e+00 7.727388533942705e+00 1.17208e-08 8.29085e-06 2 -8.375275314616784e+00 -8.375275211564693e+00 1.03052e-07 2.84817e-07 3 -2.875083957688810e+00 -2.875083925071638e+00 3.26172e-08 3.06784e-07 ----------------------------------------------------------------------------------------------------- 29 C 1 5.223656037622901e+00 5.223656122935124e+00 8.53122e-08 3.46842e-06 2 8.838956802785843e+00 8.838952243899971e+00 4.55889e-06 1.63099e-02 * 3 -5.089676374040274e+00 -5.089676199034303e+00 1.75006e-07 1.63679e-05 ----------------------------------------------------------------------------------------------------- 30 C 1 1.163749760497181e+00 1.163760150879210e+00 1.03904e-05 7.31270e-05 * 2 -1.038179627036113e+01 -1.038179704996922e+01 7.79608e-07 4.66117e-06 3 2.518076024343932e+00 2.518049651217135e+00 2.63731e-05 3.90414e-05 ----------------------------------------------------------------------------------------------------- 31 C 1 -9.789068343592570e+00 -9.789068243582932e+00 1.00010e-07 2.97596e-07 2 2.530650816073410e+00 2.530650735989386e+00 8.00840e-08 1.27955e-06 3 -5.097606636652429e+00 -5.097606683895303e+00 4.72429e-08 4.34903e-07 ----------------------------------------------------------------------------------------------------- 32 C 1 -3.052207788948039e+00 -3.052207766411906e+00 2.25361e-08 5.30410e-04 * 2 -7.701096405922534e+00 -7.701096425688695e+00 1.97662e-08 4.78576e-07 3 -5.726039992200197e+00 -5.726039799162897e+00 1.93037e-07 3.57516e-07 ----------------------------------------------------------------------------------------------------- * Starred lines are suspected outliers and are not included when determining the error. A calculation is considered an outlier if it has an uncertainty that lies at an abnormal distance from the other uncertainties in this set of calculations. Outliers are determined using the box plot construction with fences. An outlier could indicate a problem with the the numerical differentiation or problems with the potential energy, such as discontinuities. Maximum error obtained for particle = 14, direction = 1: |F_model - F_numer| error = ----------------------- = 1.03215e-04 max{|F_numer|, eps} Comparison of analytical forces obtained from the model, the force computed as a numerical derivative of the energy, the difference between them, and the uncertainty in the numerical estimate of the force. The computed equilibrium lattice constant for the crystal (a0) is given in the heading. MONOATOMIC STRUCTURE -- Species = F | a0 = 2.5161333084106445 | (Configuration in file "config-F.xyz") ----------------------------------------------------------------------------------------------------- Part Spec Dir Force_model Force_numer |Force diff| uncertainty ----------------------------------------------------------------------------------------------------- 1 F 1 -6.834180686689719e+00 -6.834180719651363e+00 3.29616e-08 2.74119e-08 2 -1.927764517136272e+01 -1.927764517080004e+01 5.62686e-10 3.25490e-08 3 -2.254699868487466e+01 -2.254699869137056e+01 6.49591e-09 2.78225e-08 ----------------------------------------------------------------------------------------------------- 2 F 1 -1.477495648074780e+00 -1.477496207386987e+00 5.59312e-07 2.00509e-05 2 -5.500319187493028e+00 -5.500320275943511e+00 1.08845e-06 5.84732e-05 3 -2.943956564109980e+01 -2.943956564457017e+01 3.47037e-09 2.00950e-08 ----------------------------------------------------------------------------------------------------- 3 F 1 6.514770482886367e+00 6.514769255654280e+00 1.22723e-06 3.10802e-06 2 -2.359113810559155e+01 -2.359113810803639e+01 2.44484e-09 3.01024e-08 3 1.407920820937760e+00 1.407920819659672e+00 1.27809e-09 1.31577e-07 ----------------------------------------------------------------------------------------------------- 4 F 1 -3.184638887031127e+01 -3.184638757671627e+01 1.29360e-06 2.94778e-05 2 1.127608781027107e+01 1.127608994168607e+01 2.13141e-06 9.12842e-06 3 -4.309818675278695e+00 -4.309819244292839e+00 5.69014e-07 6.87771e-05 ----------------------------------------------------------------------------------------------------- 5 F 1 1.620552052641476e+00 1.620552047861127e+00 4.78035e-09 3.27193e-06 2 -6.545394853214144e+00 -6.545394890767348e+00 3.75532e-08 6.82228e-08 3 -4.286214449753969e+00 -4.286214482695955e+00 3.29420e-08 5.67484e-08 ----------------------------------------------------------------------------------------------------- 6 F 1 1.304122337294504e+01 1.304122336695386e+01 5.99118e-09 3.14192e-08 2 -9.344668814831623e+00 -9.344667892201645e+00 9.22630e-07 7.95954e-06 3 -6.675815772637244e+00 -6.675818168869643e+00 2.39623e-06 2.21029e-05 ----------------------------------------------------------------------------------------------------- 7 F 1 1.210216321577253e+01 1.210216319751296e+01 1.82596e-08 6.84380e-06 2 -7.538863338358349e+00 -7.538863326238262e+00 1.21201e-08 4.23502e-08 3 -1.089620618232329e+01 -1.089620618466658e+01 2.34328e-09 2.31544e-08 ----------------------------------------------------------------------------------------------------- 8 F 1 1.238513455330199e+01 1.238513542840159e+01 8.75100e-07 9.60063e-06 2 -1.794581346993355e+01 -1.794581407807353e+01 6.08140e-07 1.23034e-05 3 8.324638021903727e+00 8.324638782024165e+00 7.60120e-07 5.88956e-06 ----------------------------------------------------------------------------------------------------- 9 F 1 -4.040711561215577e+00 -4.040711554772492e+00 6.44309e-09 4.09382e-08 2 5.493596031144171e+00 5.493594243767921e+00 1.78738e-06 2.69359e-01 * 3 -3.899208528340912e+00 -3.899203988174722e+00 4.54017e-06 2.82018e-01 * ----------------------------------------------------------------------------------------------------- 10 F 1 -2.538723632326235e+01 -2.538723632491558e+01 1.65323e-09 6.47857e-09 2 2.346347187461824e+01 2.346347187442363e+01 1.94607e-10 3.33296e-08 3 -1.965146953939940e+01 -1.965146955322122e+01 1.38218e-08 7.31440e-08 ----------------------------------------------------------------------------------------------------- 11 F 1 -1.722684700136858e+01 -1.722684779593463e+01 7.94566e-07 5.48405e-06 2 1.205737262037095e+01 1.205737294750145e+01 3.27130e-07 3.42648e-06 3 5.194564037210334e+00 5.194563607568117e+00 4.29642e-07 1.39612e-06 ----------------------------------------------------------------------------------------------------- 12 F 1 -9.655181056214104e+00 -9.655182774325825e+00 1.71811e-06 1.76252e-05 2 5.836466180192702e+00 5.836500587918128e+00 3.44077e-05 9.87429e-05 3 -1.052158852863956e+01 -1.052158853098719e+01 2.34763e-09 4.42523e-09 ----------------------------------------------------------------------------------------------------- 13 F 1 1.682412109755379e+01 1.682411982663937e+01 1.27091e-06 5.09847e-06 2 -2.173894961190015e+01 -2.173894927987606e+01 3.32024e-07 6.10787e-06 3 -4.628083281653685e+01 -4.628083282224700e+01 5.71015e-09 1.62758e-08 ----------------------------------------------------------------------------------------------------- 14 F 1 1.476040641743497e+01 1.476040641376169e+01 3.67329e-09 2.07453e-08 2 1.071064734978581e+01 1.071064733321098e+01 1.65748e-08 4.71727e-08 3 -1.274160702258231e+01 -1.274160705291292e+01 3.03306e-08 8.22033e-08 ----------------------------------------------------------------------------------------------------- 15 F 1 1.881503989939005e+01 1.881503863397366e+01 1.26542e-06 1.98084e-05 2 -2.314904236926988e+00 -2.314911014347296e+00 6.77742e-06 2.09928e-04 * 3 -6.714569967138125e-01 -6.714244190118118e-01 3.25777e-05 4.90857e-04 * ----------------------------------------------------------------------------------------------------- 16 F 1 3.802556671563357e+00 3.802559119016195e+00 2.44745e-06 2.44909e-06 2 4.665429892303237e+01 4.665429979359980e+01 8.70567e-07 7.73589e-06 3 2.582258828089823e+01 2.582258843780070e+01 1.56902e-07 3.93559e-06 ----------------------------------------------------------------------------------------------------- 17 F 1 -9.156983129850907e+00 -9.156983152004420e+00 2.21535e-08 8.23124e-06 2 -1.505093338597758e+01 -1.505093339976235e+01 1.37848e-08 1.07633e-07 3 1.084863183525548e+01 1.084862796078129e+01 3.87447e-06 5.57788e-06 ----------------------------------------------------------------------------------------------------- 18 F 1 1.468649619679531e+01 1.468649414929238e+01 2.04750e-06 4.06610e-06 2 -1.419385929339436e+01 -1.419386029460351e+01 1.00121e-06 1.00615e-05 3 1.835802110722458e+01 1.835802103497605e+01 7.22485e-08 9.45711e-06 ----------------------------------------------------------------------------------------------------- 19 F 1 -3.613478613080358e+00 -3.613474736818076e+00 3.87626e-06 1.26425e-04 * 2 -5.882487232265160e+00 -5.882489538465256e+00 2.30620e-06 2.03237e-04 * 3 6.883869294452673e+00 6.883870989123437e+00 1.69467e-06 7.57276e-06 ----------------------------------------------------------------------------------------------------- 20 F 1 -4.126919372926706e+00 -4.126920994197358e+00 1.62127e-06 1.31512e-05