Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2019-07-11 07:59:19) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-permutation-symmetry !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check whether a model is invariant with respect to atom permutations that preserve species, i.e. swapping any two atoms with the same species must not change the energy or forces. This must be true for all models. The check is performed for a randomly distorted non-periodic diamond 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 are compared with one where each atom is randomly swapped with another atom of the same species. The energy and forces must remain unchanged. The verification check will pass if these conditions are satisfied for all configurations that the model is able to compute. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------- Results for KIM Model : Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000 Supported species : O Ti random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = O (Configuration in file "config-O.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 5, 63, 59, 33, 1, 40, 24, 30, 36, 60, 18, 27, 39, 46, 20, 57, 54, 11, 32, 15, 61, 62, 56, 7, 47, 45, 12, 50, 58, 8, 48, 19, 4, 55, 37, 9, 35, 44, 13, 6, 42, 41, 49, 38, 26, 14, 25, 31, 43, 28, 53, 0, 51, 17, 34, 23, 16, 29, 3, 10, 21, 22, 2] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = 154.495622063638 V(r_1,...,r_N) = 154.49562206363834 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -4.17008924e+00 -2.07872279e+00 -8.67375840e-01 | -4.17008924e+00 -2.07872279e+00 -8.67375840e-01 1 -1.20332366e-01 5.86587016e+00 -5.98811341e+00 | -1.20332366e-01 5.86587016e+00 -5.98811341e+00 2 1.70284425e+00 2.43866505e+00 1.25757946e+00 | 1.70284425e+00 2.43866505e+00 1.25757946e+00 3 -4.09993517e+00 -3.72398659e+00 -7.54481982e+00 | -4.09993517e+00 -3.72398659e+00 -7.54481982e+00 4 -2.45773085e-01 -7.74997248e+00 4.72782142e+00 | -2.45773085e-01 -7.74997248e+00 4.72782142e+00 5 3.55033907e+00 4.95309544e-01 2.19911422e+00 | 3.55033907e+00 4.95309544e-01 2.19911422e+00 6 -5.98678178e+00 -5.75750661e+00 -7.72816103e+00 | -5.98678178e+00 -5.75750661e+00 -7.72816103e+00 7 -3.86130796e+00 2.67849147e+01 -1.44118310e+01 | -3.86130796e+00 2.67849147e+01 -1.44118310e+01 8 -1.96208104e+00 -2.18092865e+00 -2.08515753e+00 | -1.96208104e+00 -2.18092865e+00 -2.08515753e+00 9 -2.94972229e+00 -2.22042312e+00 6.28930937e+00 | -2.94972229e+00 -2.22042312e+00 6.28930937e+00 10 -1.36563610e+00 1.80570070e-01 -1.14058964e+01 | -1.36563610e+00 1.80570070e-01 -1.14058964e+01 11 6.68732703e+00 3.76965910e+00 2.14389226e+00 | 6.68732703e+00 3.76965910e+00 2.14389226e+00 12 -4.95695214e+00 -8.89371072e+00 -1.33527875e+00 | -4.95695214e+00 -8.89371072e+00 -1.33527875e+00 13 8.37991226e+00 5.23807040e+00 9.35712377e-01 | 8.37991226e+00 5.23807040e+00 9.35712377e-01 14 1.40643947e+00 -1.18289155e+00 -1.56444331e+00 | 1.40643947e+00 -1.18289155e+00 -1.56444331e+00 15 3.44524188e+00 -1.17788390e+00 2.47216360e+00 | 3.44524188e+00 -1.17788390e+00 2.47216360e+00 16 -7.61439096e+00 -1.21726422e+00 -5.84092271e+00 | -7.61439096e+00 -1.21726422e+00 -5.84092271e+00 17 4.11222425e+00 4.20117889e-02 5.56296339e+00 | 4.11222425e+00 4.20117889e-02 5.56296339e+00 18 9.00525038e-01 1.85394011e+00 -2.10503207e+00 | 9.00525038e-01 1.85394011e+00 -2.10503207e+00 19 -1.74108295e+01 1.12231467e+01 -1.18497396e+01 | -1.74108295e+01 1.12231467e+01 -1.18497396e+01 20 -1.34521823e+00 2.90599432e+00 -1.14607723e+00 | -1.34521823e+00 2.90599432e+00 -1.14607723e+00 21 3.09669927e+00 5.08953635e-01 3.46375938e-01 | 3.09669927e+00 5.08953635e-01 3.46375938e-01 22 -1.43520419e+00 -2.14492366e+00 -4.46412235e+00 | -1.43520419e+00 -2.14492366e+00 -4.46412235e+00 23 4.68948196e-01 3.26076247e+00 4.09429843e+00 | 4.68948196e-01 3.26076247e+00 4.09429843e+00 24 -6.08513205e+00 -3.35456785e+00 -6.93459034e+00 | -6.08513205e+00 -3.35456785e+00 -6.93459034e+00 25 1.86210795e+00 6.97624244e+00 1.51935075e+00 | 1.86210795e+00 6.97624244e+00 1.51935075e+00 26 -1.74938301e+00 2.60939247e+00 -3.82910048e+00 | -1.74938301e+00 2.60939247e+00 -3.82910048e+00 27 3.08155910e+00 1.07965988e+00 1.71496980e+00 | 3.08155910e+00 1.07965988e+00 1.71496980e+00 28 1.53575947e+00 -6.95661954e+00 4.75771811e+00 | 1.53575947e+00 -6.95661954e+00 4.75771811e+00 29 2.68538446e+00 1.33045201e+00 2.15060618e+00 | 2.68538446e+00 1.33045201e+00 2.15060618e+00 30 1.21555807e+01 -8.94206407e+00 5.89139709e+00 | 1.21555807e+01 -8.94206407e+00 5.89139709e+00 31 3.83562511e+00 2.46179435e+00 4.06668439e+00 | 3.83562511e+00 2.46179435e+00 4.06668439e+00 32 -4.33019947e+00 -3.67226355e+00 -3.48596059e+00 | -4.33019947e+00 -3.67226355e+00 -3.48596059e+00 33 2.20137893e+00 1.79338191e+00 3.30362249e+00 | 2.20137893e+00 1.79338191e+00 3.30362249e+00 34 1.23779569e+01 -2.61097964e+01 1.40277220e+01 | 1.23779569e+01 -2.61097964e+01 1.40277220e+01 35 -1.36271897e+00 -3.17145820e+00 2.17276538e+00 | -1.36271897e+00 -3.17145820e+00 2.17276538e+00 36 -2.40198293e+00 -2.36407652e+00 1.65590071e-01 | -2.40198293e+00 -2.36407652e+00 1.65590071e-01 37 -1.32553000e+00 -2.04288423e+00 4.76671741e+00 | -1.32553000e+00 -2.04288423e+00 4.76671741e+00 38 -5.99234842e+00 -4.38662287e+00 -3.96313645e+00 | -5.99234842e+00 -4.38662287e+00 -3.96313645e+00 39 7.10574670e-01 -8.71739691e-01 8.20573814e+00 | 7.10574670e-01 -8.71739691e-01 8.20573814e+00 40 -3.32675029e+00 -2.90239223e+00 -2.49880373e+00 | -3.32675029e+00 -2.90239223e+00 -2.49880373e+00 41 1.00428073e+01 -7.33433467e+00 -3.07309878e+00 | 1.00428073e+01 -7.33433467e+00 -3.07309878e+00 42 -4.80394189e+00 -4.55028858e+00 -2.56563273e+00 | -4.80394189e+00 -4.55028858e+00 -2.56563273e+00 43 6.07098816e+00 5.35704859e+00 4.26461874e+00 | 6.07098816e+00 5.35704859e+00 4.26461874e+00 44 -3.21185934e+00 2.13003323e+00 -2.59503934e+00 | -3.21185934e+00 2.13003323e+00 -2.59503934e+00 45 1.13361358e+00 6.77196397e-01 1.21090684e+00 | 1.13361358e+00 6.77196397e-01 1.21090684e+00 46 -3.87975886e-01 5.36315522e+00 4.43171649e+00 | -3.87975886e-01 5.36315522e+00 4.43171649e+00 47 2.37697149e+00 -3.24446144e-01 1.77620952e+00 | 2.37697149e+00 -3.24446144e-01 1.77620952e+00 48 -6.96545187e+00 4.53945322e+00 7.57675629e+00 | -6.96545187e+00 4.53945322e+00 7.57675629e+00 49 -5.13399547e+00 -1.27508216e+00 2.03827255e+00 | -5.13399547e+00 -1.27508216e+00 2.03827255e+00 50 4.00965644e+00 4.86296459e+00 -2.44720101e-01 | 4.00965644e+00 4.86296459e+00 -2.44720101e-01 51 5.78065107e-01 -1.57111410e+00 -2.79845579e+00 | 5.78065107e-01 -1.57111410e+00 -2.79845579e+00 52 -1.41416260e+00 4.81981054e+00 -4.84885246e+00 | -1.41416260e+00 4.81981054e+00 -4.84885246e+00 53 2.23819966e+00 3.17306478e+00 5.38164355e+00 | 2.23819966e+00 3.17306478e+00 5.38164355e+00 54 -1.18777048e+00 1.68457490e-01 3.19916523e-01 | -1.18777048e+00 1.68457490e-01 3.19916523e-01 55 5.84154585e-02 7.98614652e-01 1.40300912e+00 | 5.84154585e-02 7.98614652e-01 1.40300912e+00 56 -6.81178655e-01 -3.29383508e+00 -1.57286390e+00 | -6.81178655e-01 -3.29383508e+00 -1.57286390e+00 57 9.84432079e+00 -6.58131138e+00 -1.14841834e+01 | 9.84432079e+00 -6.58131138e+00 -1.14841834e+01 58 6.97228946e-02 -8.79917414e-03 -2.23453171e+00 | 6.97228946e-02 -8.79917414e-03 -2.23453171e+00 59 2.11601054e+00 1.05645456e+00 2.90884254e+00 | 2.11601054e+00 1.05645456e+00 2.90884254e+00 60 6.60494387e-01 2.33690386e-01 3.25420580e-01 | 6.60494387e-01 2.33690386e-01 3.25420580e-01 61 1.22349105e+00 8.98323466e-01 1.44648297e+00 | 1.22349105e+00 8.98323466e-01 1.44648297e+00 62 -6.60095585e+00 1.26431966e+01 1.39943834e+01 | -6.60095585e+00 1.26431966e+01 1.39943834e+01 63 -1.33593648e-01 5.01655928e-01 6.15649490e-01 | -1.33593648e-01 5.01655928e-01 6.15649490e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- WARNING: The model provided, Sim_LAMMPS_SMTBQ_SallesPolitanoAmzallag_2016_TiO__SM_349577644423_000, does not possess a non-trivial energy interaction for species Ti as required by this Verification Check. Skipping... MIXED STRUCTURE -- Species = O Ti (Configuration in file "config-OTi.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [35, 31, 57, 24, 62, 18, 60, 29, 44, 25, 21, 40, 33, 39, 38, 28, 19, 45, 5, 16, 26, 10, 59, 32, 3, 9, 20, 37, 15, 7, 51, 1, 23, 12, 43, 0, 52, 27, 14, 13, 11, 50, 48, 34, 8, 17, 56, 54, 42, 61, 41, 30, 36, 55, 47, 53, 46, 2, 63, 22, 6, 49, 4, 58] Energy requirement: V(r_(PI 1),...,r_(PI N)) = V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). V(r_(PI 1),...,r_(PI N)) = -177.74935269634955 V(r_1,...,r_N) = -177.74935264374778 Forces requirement: f_(PI i)(r_(PI 1),...,r_(PI N)) = f_i(r_1,...,r_N), where r_i is the position of atom i, f_i is the force on atom i and PI is the permutation operator (which randomly swaps all atoms with other atoms of the same species). i f_(PI i)(r_(PI 1),...,r_(PI N)) f_i(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------- 0 -1.84484885e+00 -1.96996609e+00 -2.23089402e+00 | -1.84484867e+00 -1.96996623e+00 -2.23089392e+00 ERR 1 1.66555145e+00 7.45947439e+00 -3.49551212e+00 | 1.66555367e+00 7.45947535e+00 -3.49551079e+00 ERR 2 -2.53903398e+00 -1.81151581e+00 3.69809050e+00 | -2.53903369e+00 -1.81151661e+00 3.69808813e+00 ERR 3 4.67806945e+00 -1.28516156e+01 -1.28147146e+01 | 4.67806573e+00 -1.28516142e+01 -1.28147023e+01 ERR 4 1.33816674e+00 -2.70845398e+00 2.74449828e+00 | 1.33816681e+00 -2.70845393e+00 2.74449803e+00 ERR 5 2.56500517e+00 -5.67489694e+00 2.45052454e+00 | 2.56500462e+00 -5.67489610e+00 2.45052481e+00 ERR 6 3.62433718e+00 8.53001524e-01 1.47132118e+00 | 3.62432984e+00 8.52999038e-01 1.47132099e+00 ERR 7 -8.55132656e+00 -4.47824061e+00 -8.01189687e-01 | -8.55132156e+00 -4.47823948e+00 -8.01182635e-01 ERR 8 2.31249553e-01 8.76020991e-01 5.10254093e-01 | 2.31249441e-01 8.76021002e-01 5.10254044e-01 ERR 9 3.76592942e-01 3.11825328e+00 1.58669108e+00 | 3.76592851e-01 3.11825373e+00 1.58669124e+00 ERR 10 -1.60481914e+00 7.61948140e-01 3.89208354e+00 | -1.60481916e+00 7.61947900e-01 3.89208357e+00 ERR 11 -1.57843452e+00 -2.48455664e+00 -9.92317187e-01 | -1.57843481e+00 -2.48455712e+00 -9.92317098e-01 ERR 12 8.84360365e-01 2.49720803e+00 1.58228069e+00 | 8.84360876e-01 2.49720839e+00 1.58228091e+00 ERR 13 -2.03488638e+00 -6.44569269e-01 1.34463106e+00 | -2.03488724e+00 -6.44569948e-01 1.34463159e+00 ERR 14 2.30085389e+00 6.02018516e+00 -7.61605805e+00 | 2.30085482e+00 6.02018673e+00 -7.61606253e+00 ERR 15 -9.70147712e-01 -2.82479744e+00 1.37434886e-01 | -9.70149377e-01 -2.82479826e+00 1.37434374e-01 ERR 16 3.21112877e+00 2.34385874e+00 2.19395003e+00 | 3.21112682e+00 2.34385738e+00 2.19394905e+00 ERR 17 -7.12484404e+00 -2.25975139e+00 -1.98452119e+00 | -7.12484439e+00 -2.25974760e+00 -1.98452242e+00 ERR 18 -1.80978200e+01 -1.03483298e+01 -1.07901338e+01 | -1.80978199e+01 -1.03483307e+01 -1.07901325e+01 ERR 19 1.85036497e+01 1.19734870e+01 1.02148651e+01 | 1.85036503e+01 1.19734880e+01 1.02148643e+01 ERR 20 3.91824549e-01 1.02856002e+01 1.11420044e+01 | 3.91842192e-01 1.02855890e+01 1.11419914e+01 ERR 21 6.01305723e+00 7.68393099e+00 1.67510226e+00 | 6.01304383e+00 7.68393828e+00 1.67511023e+00 ERR 22 1.88843969e+00 -2.44020361e+00 -1.12247674e+00 | 1.88843850e+00 -2.44020221e+00 -1.12247602e+00 ERR 23 2.23729271e+00 -1.30601357e+00 -2.06444936e-01 | 2.23729085e+00 -1.30601284e+00 -2.06444463e-01 ERR 24 3.63227652e-01 4.42161917e-02 2.10256307e-01 | 3.63227772e-01 4.42163988e-02 2.10256976e-01 ERR 25 2.63372186e+00 2.76841163e+00 -7.59939903e-01 | 2.63372281e+00 2.76841296e+00 -7.59939949e-01 ERR 26 -7.33788972e+00 -4.95648059e+00 -3.31130683e+00 | -7.33788980e+00 -4.95648081e+00 -3.31130698e+00 ERR 27 3.84647258e+00 9.36104579e-01 4.23996215e+00 | 3.84647264e+00 9.36104573e-01 4.23996227e+00 ERR 28 1.85248892e+00 1.39787764e+00 3.45714674e+00 | 1.85248817e+00 1.39787737e+00 3.45714618e+00 ERR 29 -3.17718352e+00 1.73633521e-01 -6.89208597e+00 | -3.17718243e+00 1.73634450e-01 -6.89208575e+00 ERR 30 -1.76612981e-01 6.74873453e-01 2.27000784e+00 | -1.76610419e-01 6.74872897e-01 2.27000352e+00 ERR 31 -4.32955025e+00 -1.70917009e+00 -1.81827568e+00 | -4.32954728e+00 -1.70916871e+00 -1.81827450e+00 ERR 32 1.18369019e+00 9.17725533e-01 -1.14744782e-01 | 1.18369036e+00 9.17725831e-01 -1.14745259e-01 ERR 33 2.50423057e+00 3.82930271e+00 2.15418979e+00 | 2.50423192e+00 3.82930455e+00 2.15418876e+00 ERR 34 -2.98441516e+00 -5.50589373e+00 1.94323256e+00 | -2.98441942e+00 -5.50589673e+00 1.94323198e+00 ERR 35 9.57428321e+00 1.24677236e+00 -4.82078008e+00 | 9.57428040e+00 1.24677157e+00 -4.82077940e+00 ERR 36 2.01265014e-01 4.41896740e+00 3.03389765e+00 | 2.01265256e-01 4.41896708e+00 3.03389812e+00 ERR 37 5.72184771e-01 -1.53153707e+00 -3.97264761e+00 | 5.72185142e-01 -1.53153694e+00 -3.97264734e+00 ERR 38 -1.22050867e+00 -4.51588134e+00 -3.61631685e+00 | -1.22050895e+00 -4.51588164e+00 -3.61631612e+00 ERR 39 1.65671424e+00 -3.29787161e-01 2.28455387e+00 | 1.65671405e+00 -3.29787226e-01 2.28455381e+00 ERR 40 -1.19386398e+00 3.18805918e+00 -5.50266203e-01 | -1.19386381e+00 3.18805873e+00 -5.50265450e-01 ERR 41 1.36372795e+00 -1.80980038e+00 4.59882172e+00 | 1.36372963e+00 -1.80979969e+00 4.59882151e+00 ERR 42 9.88063910e-01 -6.04697358e+00 -4.06890664e+00 | 9.88063911e-01 -6.04697262e+00 -4.06890852e+00 ERR 43 -1.18893158e+00 4.15589104e+00 7.37445602e+00 | -1.18893339e+00 4.15589055e+00 7.37445816e+00 ERR 44 -9.12072055e-01 2.86042636e+00 -1.86644562e+00 | -9.12072473e-01 2.86042594e+00 -1.86644536e+00 ERR 45 -1.91914705e+00 2.05198801e+00 -1.69141702e+00 | -1.91914724e+00 2.05198821e+00 -1.69141771e+00 ERR 46 -3.81084102e+00 -3.13813965e+00 -1.96274239e+00 | -3.81084152e+00 -3.13814054e+00 -1.96274253e+00 ERR 47 -7.70052933e-02 -3.35440444e-01 -6.38792866e-01 | -7.70053174e-02 -3.35440210e-01 -6.38792977e-01 ERR 48 5.16328429e-01 2.63609473e+00 -8.90986756e-01 | 5.16329934e-01 2.63609488e+00 -8.90988615e-01 ERR 49 2.02565063e+00 -3.47641336e+00 7.84649615e-02 | 2.02564987e+00 -3.47641284e+00 7.84676391e-02 ERR 50 -7.58441694e+00 -3.13876971e+00 -2.74176984e+00 | -7.58441703e+00 -3.13877263e+00 -2.74177663e+00 ERR 51 -1.67178531e+01 3.53657511e+01 -3.00963300e+01 | -1.67178534e+01 3.53657501e+01 -3.00963298e+01 ERR 52 -1.23633172e+00 8.48618238e+00 5.70529465e+00 | -1.23633035e+00 8.48618281e+00 5.70529393e+00 ERR 53 -1.48573912e+00 3.98796579e-01 -2.31138913e+00 | -1.48573942e+00 3.98796541e-01 -2.31138943e+00 ERR 54 1.16440808e-01 -5.12283160e-01 -3.16071276e-01 | 1.16440750e-01 -5.12283229e-01 -3.16071374e-01 ERR 55 1.03047325e+00 -4.57479495e-01 -6.00142987e-01 | 1.03047329e+00 -4.57479569e-01 -6.00143031e-01 ERR 56 -4.20557765e+00 -7.14801080e-01 7.59033974e-01 | -4.20557489e+00 -7.14801604e-01 7.59034945e-01 ERR 57 -4.22125486e-01 2.32511176e+00 -1.61203947e-01 | -4.22125640e-01 2.32511261e+00 -1.61204386e-01 ERR 58 -4.68884272e+01 -2.10599935e+01 -4.70428502e+01 | -4.68884272e+01 -2.10599933e+01 -4.70428501e+01 ERR 59 4.71119178e+01 2.06109372e+01 4.86571813e+01 | 4.71119177e+01 2.06109371e+01 4.86571813e+01 60 8.64661920e-01 -3.15487624e+00 -3.12927465e+00 | 8.64662450e-01 -3.15487687e+00 -3.12927515e+00 ERR 61 -6.37368768e-01 1.08695855e+00 -1.15147131e-01 | -6.37368773e-01 1.08695852e+00 -1.15147116e-01 ERR 62 2.22076632e+01 -3.65738600e+01 3.46271475e+01 | 2.22076642e+01 -3.65738590e+01 3.46271485e+01 ERR 63 1.32923613e+00 -2.67655908e+00 -4.93282034e-01 | 1.32923605e+00 -2.67655920e+00 -4.93282195e-01 ERR ------------------------------------------------------------------------------------------------------------------------- FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- ========================================================================================================================= To pass this verification check the model must be invariant with respect to perumutation symmetry for all configurations it was able to compute. Grade: F Comment: Model energy does NOT have permutation symmetry for at least one configuration that the model was able to compute. This indicates an error in the implementation of the model. === Verification check vc-permutation-symmetry end (2019-07-11 08:00:18) ===