!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-objectivity !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to rigid-body motion (translation and rotation) as required by objectivity (material frame-indifference). This is expected to be true for any model that does not depend on an external field. The check is performed for a randomly distorted non-periodic body-centered cubic (BCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. The energy and forces of each configuration is compared with that of the same configuration rotated about a random axis by an irrational angle and translated in a random direction by an irrational distance. The verification check will pass if the energy of all configurations that the model is able to compute are invariant and the forces are mapped back by the inverse rotation. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_ReaxFF_AryanpourVanDuinKubicki_2010_FeHO__SM_222964216001_001 Supported species : Fe H O random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe (Configuration in file "config-Fe.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = -1.25689864e-01 -9.89515975e-01 7.11350364e-02 6.14815663e-01 -2.14192217e-02 7.88379932e-01 -7.78590880e-01 1.42826301e-01 6.11062099e-01 Translation vector = -1.09385070e+00 1.21833057e+00 -2.68118736e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -37.98265074158375 V(Q*r_1,...,Q*r_N) = -37.98265074159119 V(r_1,...,r_N) = -37.982650741589985 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.32823624e+00 1.90689313e+00 -3.28682953e-01 | -1.32823624e+00 1.90689313e+00 -3.28682953e-01 1 -2.18603955e+00 -2.72697066e-01 2.81752572e+00 | -2.18603955e+00 -2.72697066e-01 2.81752572e+00 2 2.83616337e-01 -4.30005932e-01 4.98135567e-01 | 2.83616337e-01 -4.30005932e-01 4.98135567e-01 3 -9.90324066e-01 1.35010498e+00 3.59942061e-01 | -9.90324066e-01 1.35010498e+00 3.59942061e-01 4 1.56814242e+00 1.86713726e+00 -2.81730363e-01 | 1.56814242e+00 1.86713726e+00 -2.81730363e-01 5 -1.10537161e+00 1.02183777e+00 2.78640457e+00 | -1.10537161e+00 1.02183777e+00 2.78640457e+00 6 1.07645239e+00 -1.26374035e-01 -1.98701202e+00 | 1.07645239e+00 -1.26374035e-01 -1.98701202e+00 7 2.39999830e+00 -5.18094714e-01 2.17548352e+00 | 2.39999830e+00 -5.18094714e-01 2.17548352e+00 8 -1.46394478e+00 -4.32812769e-03 -5.21566552e-01 | -1.46394478e+00 -4.32812769e-03 -5.21566552e-01 9 -1.23617936e+00 -1.15297156e+00 -7.90821509e-01 | -1.23617936e+00 -1.15297156e+00 -7.90821509e-01 10 -2.15739397e-01 -9.17846649e-01 5.87021482e-01 | -2.15739397e-01 -9.17846649e-01 5.87021482e-01 11 -1.86227846e+00 -1.52428701e+00 6.31074199e-01 | -1.86227846e+00 -1.52428701e+00 6.31074199e-01 12 1.54945619e+00 5.41528880e-02 -3.48866656e+00 | 1.54945619e+00 5.41528880e-02 -3.48866656e+00 13 1.27138704e+00 -3.62934571e-01 -1.38640370e+00 | 1.27138704e+00 -3.62934571e-01 -1.38640370e+00 14 1.12508877e+00 6.09654724e-01 -6.40638712e-01 | 1.12508877e+00 6.09654724e-01 -6.40638712e-01 15 1.11397201e+00 -1.50024109e+00 -4.30064755e-01 | 1.11397201e+00 -1.50024109e+00 -4.30064755e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H (Configuration in file "config-H.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.01281587e-01 1.78017396e-01 -5.71189657e-01 2.13517628e-01 -9.76926717e-01 -4.94092649e-03 -5.58890007e-01 -1.17999988e-01 -8.20803242e-01 Translation vector = -2.00729876e-01 -2.74286542e+00 -1.51855234e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 5.322316588236152 V(Q*r_1,...,Q*r_N) = 5.322316588235883 V(r_1,...,r_N) = 5.322316588347156 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.39336344e-01 3.35769993e+00 8.02613960e-01 | 4.39336344e-01 3.35769993e+00 8.02613960e-01 1 1.09850434e+00 2.45597692e+00 4.02009405e+00 | 1.09850434e+00 2.45597692e+00 4.02009405e+00 2 1.47232739e-01 4.59915382e+00 8.49294071e+00 | 1.47232739e-01 4.59915382e+00 8.49294071e+00 3 7.01109095e+00 -2.00341430e+00 1.59000249e+00 | 7.01109095e+00 -2.00341430e+00 1.59000249e+00 4 3.93753264e-01 -7.48435847e+00 4.29118319e+00 | 3.93753264e-01 -7.48435847e+00 4.29118319e+00 5 2.06961130e+00 -7.87501060e+00 5.66633882e+00 | 2.06961130e+00 -7.87501060e+00 5.66633882e+00 6 9.27218304e+00 4.55314877e+00 -3.13556331e+00 | 9.27218304e+00 4.55314877e+00 -3.13556331e+00 7 2.25365326e-01 -1.71558386e+00 -3.42760679e+00 | 2.25365326e-01 -1.71558386e+00 -3.42760679e+00 8 -4.77051456e+00 9.48530388e-01 2.04864211e+00 | -4.77051456e+00 9.48530388e-01 2.04864211e+00 9 -8.91422625e+00 -1.15142212e-01 -1.99284568e+00 | -8.91422625e+00 -1.15142212e-01 -1.99284568e+00 10 1.47432333e+00 1.08382476e+01 -1.07819205e+01 | 1.47432333e+00 1.08382476e+01 -1.07819205e+01 11 -6.10347892e-01 6.41491514e+00 -4.52626012e-01 | -6.10347893e-01 6.41491514e+00 -4.52626012e-01 12 -9.83254620e+00 -6.07597595e+00 -2.76954942e+00 | -9.83254620e+00 -6.07597595e+00 -2.76954942e+00 13 -2.66615667e+00 -1.45220880e+00 9.04261545e-01 | -2.66615667e+00 -1.45220880e+00 9.04261545e-01 14 8.21871323e-01 -3.46082681e+00 -4.69707442e+00 | 8.21871323e-01 -3.46082681e+00 -4.69707442e+00 15 3.84051962e+00 -2.98515154e+00 -5.58890785e-01 | 3.84051962e+00 -2.98515154e+00 -5.58890785e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.36158047e-01 -1.11767150e-01 -5.36980283e-01 -1.74639178e-01 -9.82317506e-01 -6.74794359e-02 -5.19943148e-01 1.50201269e-01 -8.40891611e-01 Translation vector = -2.89325900e+00 1.13432277e+00 4.60400468e-01 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = 7.906083589994057 V(Q*r_1,...,Q*r_N) = 7.906083590093384 V(r_1,...,r_N) = 7.906083590123457 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -1.64762184e-01 4.03664715e-01 3.98123172e-01 | -1.64762184e-01 4.03664715e-01 3.98123172e-01 1 -3.26240263e-03 6.67696409e-01 8.87101166e-01 | -3.26240263e-03 6.67696409e-01 8.87101166e-01 2 8.06918385e-01 6.25973132e-01 2.03983916e-01 | 8.06918385e-01 6.25973132e-01 2.03983916e-01 3 1.67925077e+00 2.49563708e-01 -4.04382888e-01 | 1.67925077e+00 2.49563708e-01 -4.04382888e-01 4 -3.61559876e-01 -1.65262878e-01 1.14504554e+00 | -3.61559876e-01 -1.65262878e-01 1.14504554e+00 5 -1.92734650e-01 -7.96822221e-01 -1.42936141e-01 | -1.92734650e-01 -7.96822221e-01 -1.42936141e-01 6 9.60937334e-01 -3.01247688e-01 1.10861079e+00 | 9.60937334e-01 -3.01247688e-01 1.10861079e+00 7 8.86756318e-01 -1.02301066e+00 -2.40937778e-01 | 8.86756318e-01 -1.02301066e+00 -2.40937778e-01 8 -7.86488161e-01 1.00044795e+00 -5.48390622e-02 | -7.86488161e-01 1.00044795e+00 -5.48390622e-02 9 -8.68823662e-01 -1.14393810e+00 1.17962351e+00 | -8.68823662e-01 -1.14393810e+00 1.17962351e+00 10 -3.65402667e-01 9.55028856e-01 -8.15986425e-01 | -3.65402667e-01 9.55028856e-01 -8.15986425e-01 11 3.71635375e-01 3.73187167e-01 -1.06274588e+00 | 3.71635375e-01 3.73187167e-01 -1.06274588e+00 12 -3.91858129e-01 8.13356368e-01 -1.43281690e+00 | -3.91858129e-01 8.13356368e-01 -1.43281690e+00 13 -5.03440531e-01 -6.82437779e-01 -3.71365610e-01 | -5.03440531e-01 -6.82437779e-01 -3.71365610e-01 14 -9.75562494e-01 -2.76083771e-01 2.33011798e-01 | -9.75562494e-01 -2.76083771e-01 2.33011798e-01 15 -9.16034246e-02 -7.00115210e-01 -6.29489209e-01 | -9.16034246e-02 -7.00115210e-01 -6.29489209e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Fe H O (Configuration in file "config-FeHO.xyz") ------------------------------------------------------------------------------------------------------------------------ Rotation matrix = 8.68150289e-01 -4.06997216e-01 2.84021730e-01 4.43105052e-01 8.93394139e-01 -7.41945047e-02 -2.23546392e-01 1.90263444e-01 9.55942902e-01 Translation vector = 1.42784610e+00 -1.67660640e+00 -2.24050237e+00 Energy requirement: V(Q*r_1+c,...,Q*r_N+c) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, Q is a rotation, and c is a translation vector. V(Q*r_1+c,...,Q*r_N+c) = -20.288657167630795 V(Q*r_1,...,Q*r_N) = -20.288657164753992 V(r_1,...,r_N) = -20.288657161857113 Forces requirement: f_i(Q*r_1+c,...,Q*r_N+c) = Q*f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i, Q is a rotation matrix, and c is a translation vector. i f_i(Q*r_1+c,...,Q*r_N+c) Q*f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 6.27847537e-01 1.87174082e+00 1.18011280e+00 | 6.27847695e-01 1.87174100e+00 1.18011307e+00 ERR 1 6.60569690e-01 1.45317055e+00 1.28594847e+00 | 6.60566153e-01 1.45316867e+00 1.28594617e+00 ERR 2 1.47770904e-01 2.76124078e+00 1.72411162e+00 | 1.47770829e-01 2.76124209e+00 1.72411294e+00 ERR 3 -1.03971410e+00 -1.40945752e+00 -9.60579621e-01 | -1.03971428e+00 -1.40945753e+00 -9.60580213e-01 ERR 4 1.50211208e+00 -3.51075191e-01 -1.66425560e-01 | 1.50211272e+00 -3.51074805e-01 -1.66425909e-01 ERR 5 2.48355541e+00 -2.11037366e+00 1.89833875e+00 | 2.48355635e+00 -2.11037385e+00 1.89833929e+00 ERR 6 -9.46149623e-01 -3.56559370e+00 2.13183163e+00 | -9.46150773e-01 -3.56559223e+00 2.13182997e+00 ERR 7 -1.80678037e-01 -2.02534443e-01 -1.01519635e-01 | -1.80678012e-01 -2.02534773e-01 -1.01519753e-01 ERR 8 1.37982230e+00 2.92170423e+00 9.24133980e-01 | 1.37982280e+00 2.92170506e+00 9.24133953e-01 ERR 9 -1.59893578e+00 -2.67956799e+00 -1.46034684e+00 | -1.59893550e+00 -2.67956845e+00 -1.46034636e+00 ERR 10 -1.48493175e+00 1.21527026e-01 -2.10201793e+00 | -1.48492916e+00 1.21525912e-01 -2.10201508e+00 ERR 11 -7.22610836e-02 1.11535912e-01 -2.64652029e-01 | -7.22610246e-02 1.11536213e-01 -2.64652055e-01 ERR 12 2.71021668e-01 1.38581964e+00 -1.37351999e+00 | 2.71021662e-01 1.38581966e+00 -1.37351979e+00 ERR 13 -1.18930634e+00 3.54337554e-01 -2.52036521e+00 | -1.18930656e+00 3.54337969e-01 -2.52036564e+00 ERR 14 -5.30601026e-01 -5.76276928e-01 -2.36199747e-01 | -5.30600914e-01 -5.76277246e-01 -2.36200017e-01 ERR 15 -3.01218421e-02 -8.61970840e-02 4.11493104e-02 | -3.01220019e-02 -8.61976874e-02 4.11494220e-02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 NOTE: The model IS translationally invariant but not rotationally invariant ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== To pass this verification check the model must be invariant with respect to rigid-body motion (translation and rotation) for all configurations it was able to compute. Grade: F Comment: Model energy and/or forces are NOT invariant with respect to rigid-body translation and/or rotation for at least one configuration that the model was able to compute. This could be valid if the model includes an external field. Otherwise this is an error in the model implementation.