!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_ReaxFF_XiaoShiHao_2017_PHOC__SM_424780295507_000 Supported species : C H O P random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [3, 51, 32, 0, 62, 27, 31, 46, 48, 43, 53, 49, 41, 17, 52, 60, 37, 13, 45, 34, 55, 24, 30, 63, 21, 42, 54, 5, 33, 59, 22, 6, 2, 28, 19, 50, 56, 16, 47, 61, 58, 12, 25, 9, 57, 18, 7, 38, 8, 11, 35, 1, 14, 10, 26, 20, 36, 44, 40, 29, 15, 39, 4, 23] 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)) = -120.27558540794759 V(r_1,...,r_N) = -120.27558540899626 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 3.90057114e+00 2.21764886e+00 5.13700476e-01 | 3.90057114e+00 2.21764886e+00 5.13700476e-01 1 5.48225220e+00 1.36966536e+01 -7.45096555e+00 | 5.48225220e+00 1.36966536e+01 -7.45096555e+00 2 -5.25044165e+00 -1.50677372e+01 1.29660360e+01 | -5.25044165e+00 -1.50677372e+01 1.29660360e+01 3 -3.35260483e+00 -1.41818709e+00 3.86883293e+00 | -3.35260483e+00 -1.41818709e+00 3.86883293e+00 4 4.30265708e+00 6.60854555e+00 -1.99109385e+00 | 4.30265708e+00 6.60854555e+00 -1.99109385e+00 5 -5.12947424e+00 -2.23744079e+00 -2.58748509e+00 | -5.12947424e+00 -2.23744079e+00 -2.58748509e+00 6 3.88379125e+00 1.20126809e+00 2.38305188e+00 | 3.88379125e+00 1.20126809e+00 2.38305188e+00 7 5.46720364e+00 1.15440745e+01 -3.98314983e-01 | 5.46720364e+00 1.15440745e+01 -3.98314983e-01 8 1.40238083e-01 2.82734256e-01 4.99663441e-01 | 1.40238083e-01 2.82734256e-01 4.99663441e-01 9 -2.88744949e+00 2.41883583e+00 1.39734241e+00 | -2.88744949e+00 2.41883583e+00 1.39734241e+00 10 2.99411900e+00 3.18009221e+00 5.86168281e+00 | 2.99411900e+00 3.18009221e+00 5.86168281e+00 11 -4.47501852e+00 -3.33094145e+00 -2.94616236e+00 | -4.47501852e+00 -3.33094145e+00 -2.94616236e+00 12 2.26572931e+01 1.26621916e+01 7.91260562e+00 | 2.26572931e+01 1.26621916e+01 7.91260562e+00 13 -2.47431135e+01 -1.02594728e+01 -8.82832831e+00 | -2.47431135e+01 -1.02594728e+01 -8.82832831e+00 14 8.09132456e+00 -1.62061886e+00 3.43585166e+00 | 8.09132456e+00 -1.62061886e+00 3.43585166e+00 15 -3.46858025e+00 -3.01317347e+00 -5.16775530e+00 | -3.46858025e+00 -3.01317347e+00 -5.16775530e+00 16 4.59842483e+00 2.92344477e+00 3.78010021e+00 | 4.59842483e+00 2.92344477e+00 3.78010021e+00 17 -3.06005353e+00 3.92821862e-01 -5.97437932e+00 | -3.06005353e+00 3.92821862e-01 -5.97437932e+00 18 1.00795881e+00 -1.96092707e+00 4.19945896e+00 | 1.00795881e+00 -1.96092707e+00 4.19945896e+00 19 1.19622937e-01 -2.93913726e+00 -1.01587191e+00 | 1.19622937e-01 -2.93913726e+00 -1.01587191e+00 20 1.82194385e+00 -5.62853502e-01 1.70976285e+00 | 1.82194385e+00 -5.62853502e-01 1.70976285e+00 21 -4.32636946e+00 -4.84277895e+00 -1.38622199e+00 | -4.32636946e+00 -4.84277895e+00 -1.38622199e+00 22 3.24982389e+00 3.03970145e+00 5.22497718e+00 | 3.24982389e+00 3.03970145e+00 5.22497718e+00 23 3.22406553e-01 -7.62913444e+00 -3.39704911e+00 | 3.22406553e-01 -7.62913444e+00 -3.39704911e+00 24 2.96815429e+00 3.36690152e+00 4.40093531e+00 | 2.96815429e+00 3.36690152e+00 4.40093531e+00 25 1.80039285e+00 -7.73326745e+00 -9.21602060e-01 | 1.80039285e+00 -7.73326745e+00 -9.21602060e-01 26 2.30973829e+00 3.14576612e-01 3.60014742e+00 | 2.30973829e+00 3.14576612e-01 3.60014742e+00 27 -2.50668478e+00 -7.90322209e-01 -3.21946381e+00 | -2.50668478e+00 -7.90322209e-01 -3.21946381e+00 28 -4.54909965e-02 7.23904864e+00 -1.31481069e+00 | -4.54909964e-02 7.23904864e+00 -1.31481069e+00 29 -3.88278848e+00 -3.07277782e+00 -3.42665316e+00 | -3.88278848e+00 -3.07277782e+00 -3.42665316e+00 30 -2.68879555e+00 1.65973417e+00 -1.02619900e+00 | -2.68879555e+00 1.65973417e+00 -1.02619900e+00 31 8.96043041e+00 -3.21381511e+00 5.25750815e+00 | 8.96043041e+00 -3.21381511e+00 5.25750815e+00 32 3.58576419e+00 3.66713185e+00 4.66046251e+00 | 3.58576419e+00 3.66713185e+00 4.66046251e+00 33 -1.42398924e+00 -6.22226058e+00 -1.41048555e+00 | -1.42398924e+00 -6.22226058e+00 -1.41048555e+00 34 -6.01409406e+00 -9.88522416e+00 -6.17580390e+00 | -6.01409406e+00 -9.88522416e+00 -6.17580390e+00 35 7.76773246e+00 2.18616025e+01 -1.77003788e+01 | 7.76773246e+00 2.18616025e+01 -1.77003788e+01 36 -1.81371905e+00 2.46934000e+00 -3.05344148e+00 | -1.81371905e+00 2.46934000e+00 -3.05344148e+00 37 4.07867206e+00 4.36847053e+00 -2.90855583e+00 | 4.07867206e+00 4.36847053e+00 -2.90855583e+00 38 4.36959252e+00 3.56656522e+00 3.43702184e+00 | 4.36959252e+00 3.56656522e+00 3.43702184e+00 39 2.96254101e+00 3.07106177e+00 -7.19601297e+00 | 2.96254101e+00 3.07106177e+00 -7.19601297e+00 40 3.49624222e+00 2.05286725e+00 2.07383950e+00 | 3.49624222e+00 2.05286725e+00 2.07383950e+00 41 5.20322790e+00 -7.60309247e+00 5.53341765e+00 | 5.20322790e+00 -7.60309247e+00 5.53341765e+00 42 -3.06856675e-01 2.32847090e+00 3.98280873e+00 | -3.06856675e-01 2.32847090e+00 3.98280873e+00 43 -3.51186911e+00 -6.52517388e+00 -2.35239030e+00 | -3.51186911e+00 -6.52517388e+00 -2.35239030e+00 44 -7.30439185e+00 1.21882332e+01 -5.80324272e+00 | -7.30439185e+00 1.21882332e+01 -5.80324272e+00 45 -2.50449524e-01 -1.91711241e-01 -2.96315381e-01 | -2.50449524e-01 -1.91711241e-01 -2.96315381e-01 46 1.12606925e+00 -3.26471415e+00 9.09346917e-01 | 1.12606925e+00 -3.26471415e+00 9.09346917e-01 47 -1.91089627e+00 -3.68755405e+00 -2.51914155e+00 | -1.91089627e+00 -3.68755405e+00 -2.51914155e+00 48 1.69436638e+00 -5.80283872e-01 3.84897503e-01 | 1.69436638e+00 -5.80283872e-01 3.84897503e-01 49 1.46076380e-02 5.29762354e+00 -2.67256275e-01 | 1.46076379e-02 5.29762354e+00 -2.67256275e-01 50 -2.93885790e+00 6.26000208e+00 5.68251538e+00 | -2.93885790e+00 6.26000208e+00 5.68251538e+00 51 -2.00763841e+00 -5.46816983e+00 -1.88721299e+00 | -2.00763841e+00 -5.46816983e+00 -1.88721299e+00 52 -3.13937041e+00 -5.45162486e+00 4.85154939e+00 | -3.13937041e+00 -5.45162486e+00 4.85154939e+00 53 -3.99738357e+00 -1.23708379e+00 -2.04843946e+00 | -3.99738357e+00 -1.23708379e+00 -2.04843946e+00 54 5.62789732e+00 -2.23825431e+00 -1.52056225e+00 | 5.62789732e+00 -2.23825431e+00 -1.52056225e+00 55 -2.34360809e+00 -1.32201750e+00 -1.46275795e+00 | -2.34360809e+00 -1.32201750e+00 -1.46275795e+00 56 -1.00676739e+01 -2.12222994e+01 1.58982650e+01 | -1.00676739e+01 -2.12222994e+01 1.58982650e+01 57 -4.98591802e+00 4.41540447e+00 6.28020706e+00 | -4.98591802e+00 4.41540447e+00 6.28020706e+00 58 -7.88090785e+00 3.80488427e+00 -3.28105168e+00 | -7.88090785e+00 3.80488427e+00 -3.28105168e+00 59 -1.55493402e+00 -8.28896480e-01 -1.62409623e+00 | -1.55493402e+00 -8.28896480e-01 -1.62409623e+00 60 2.29437592e+00 4.93380077e+00 3.95811648e+00 | 2.29437592e+00 4.93380077e+00 3.95811648e+00 61 -2.48233426e+00 -5.33667222e+00 -3.60047025e+00 | -2.48233426e+00 -5.33667222e+00 -3.60047025e+00 62 3.47621545e+00 -2.43635234e+00 -8.59755923e+00 | 3.47621545e+00 -2.43635234e+00 -8.59755923e+00 63 -2.38935488e-02 1.60238733e-01 9.34260658e-02 | -2.38935488e-02 1.60238733e-01 9.34260658e-02 ------------------------------------------------------------------------------------------------------------------------- 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") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [50, 29, 56, 21, 25, 43, 23, 11, 60, 41, 33, 7, 63, 31, 49, 24, 58, 39, 22, 26, 35, 3, 18, 6, 15, 4, 19, 32, 46, 1, 42, 13, 27, 10, 44, 20, 38, 57, 36, 17, 52, 9, 30, 5, 34, 55, 28, 53, 51, 14, 0, 48, 40, 47, 61, 45, 2, 37, 16, 62, 8, 54, 59, 12] 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)) = -14.125678981267397 V(r_1,...,r_N) = -14.125678981267207 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 3.57049316e+00 3.50228586e+00 2.50948490e+00 | 3.57049316e+00 3.50228586e+00 2.50948490e+00 1 -3.53380287e+00 -3.56152122e+00 -2.49813565e+00 | -3.53380287e+00 -3.56152122e+00 -2.49813565e+00 2 1.51257921e-01 6.85246948e-01 7.08817020e-02 | 1.51257921e-01 6.85246948e-01 7.08817020e-02 3 -4.29737146e-01 -3.63825583e-01 2.39851234e-01 | -4.29737146e-01 -3.63825583e-01 2.39851234e-01 4 1.41616692e+00 4.81053237e-01 1.51689192e+00 | 1.41616692e+00 4.81053237e-01 1.51689192e+00 5 -1.45573709e+00 -4.67726157e-01 -1.55122269e+00 | -1.45573709e+00 -4.67726157e-01 -1.55122269e+00 6 7.19837812e-01 8.32398887e-01 9.35993043e-01 | 7.19837812e-01 8.32398887e-01 9.35993043e-01 7 -6.79440738e-01 -8.71338859e-01 -8.69572462e-01 | -6.79440738e-01 -8.71338859e-01 -8.69572462e-01 8 -1.61079485e-02 -6.63644375e-03 -6.08813722e-03 | -1.61079485e-02 -6.63644375e-03 -6.08813722e-03 9 9.94465047e-01 -1.06613557e+00 7.00226406e-01 | 9.94465047e-01 -1.06613557e+00 7.00226406e-01 10 2.91560154e-01 4.49065216e-01 5.31683484e-01 | 2.91560154e-01 4.49065216e-01 5.31683484e-01 11 -1.05418391e+00 1.50311692e+00 6.28004162e-01 | -1.05418391e+00 1.50311692e+00 6.28004162e-01 12 -3.49895531e-01 1.61319319e+00 1.31223432e-01 | -3.49895531e-01 1.61319319e+00 1.31223432e-01 13 -6.61861326e-01 -5.40948507e-01 -7.93587587e-01 | -6.61861326e-01 -5.40948507e-01 -7.93587587e-01 14 7.62243167e-03 -2.28517514e-02 -7.48333433e-03 | 7.62243167e-03 -2.28517514e-02 -7.48333433e-03 15 1.79527154e-01 -3.98147451e-01 7.62597437e-01 | 1.79527154e-01 -3.98147451e-01 7.62597437e-01 16 -3.35919302e-03 -1.55767111e-02 -1.02436831e-02 | -3.35919302e-03 -1.55767111e-02 -1.02436831e-02 17 -4.91351901e+00 3.25877838e+00 1.71174732e+00 | -4.91351901e+00 3.25877838e+00 1.71174732e+00 18 6.64647638e-01 4.90338336e-01 4.44941727e-01 | 6.64647638e-01 4.90338336e-01 4.44941727e-01 19 -6.54363405e-01 -4.89679822e-01 -4.75055047e-01 | -6.54363405e-01 -4.89679822e-01 -4.75055047e-01 20 -1.51773409e-01 1.31164702e-01 -5.90722105e-01 | -1.51773409e-01 1.31164702e-01 -5.90722105e-01 21 -2.01835920e-02 1.31422143e-01 1.95127608e-01 | -2.01835920e-02 1.31422143e-01 1.95127608e-01 22 5.29713835e+00 -3.73617143e+00 -1.44905274e+00 | 5.29713835e+00 -3.73617143e+00 -1.44905274e+00 23 2.38578051e-03 3.62239490e-02 3.01193574e-03 | 2.38578051e-03 3.62239490e-02 3.01193574e-03 24 4.71440889e+00 3.07435461e+00 4.34939367e+00 | 4.71440889e+00 3.07435461e+00 4.34939367e+00 25 -4.57530997e+00 -2.81476982e+00 -4.58183188e+00 | -4.57530997e+00 -2.81476982e+00 -4.58183188e+00 26 -1.93849617e-01 -2.46137277e-01 2.01158205e-01 | -1.93849617e-01 -2.46137277e-01 2.01158205e-01 27 1.23818728e-05 -1.07051078e-04 6.93359507e-03 | 1.23818728e-05 -1.07051078e-04 6.93359507e-03 28 7.51852265e-01 -2.01463279e+00 -1.09382973e+00 | 7.51852265e-01 -2.01463279e+00 -1.09382973e+00 29 -2.96477255e-01 1.89623304e-01 3.58534877e-01 | -2.96477255e-01 1.89623304e-01 3.58534877e-01 30 1.01030686e+00 2.92819373e-01 1.24594779e+00 | 1.01030686e+00 2.92819373e-01 1.24594779e+00 31 -1.03140617e+00 -2.64460541e-01 -1.27649659e+00 | -1.03140617e+00 -2.64460541e-01 -1.27649659e+00 32 1.87919789e-01 5.58747874e-01 5.91996622e-01 | 1.87919789e-01 5.58747874e-01 5.91996622e-01 33 -4.30230290e-01 -2.37923211e-01 -1.86313129e-01 | -4.30230290e-01 -2.37923211e-01 -1.86313129e-01 34 -1.47271772e-02 8.89965888e-02 -8.60577718e-02 | -1.47271772e-02 8.89965888e-02 -8.60577718e-02 35 -3.91642685e+00 2.33152880e+00 3.31301740e+00 | -3.91642685e+00 2.33152880e+00 3.31301740e+00 36 -1.13884420e-01 4.72256744e-02 -6.93225219e-02 | -1.13884420e-01 4.72256744e-02 -6.93225219e-02 37 9.94819497e-02 1.55946313e+00 -1.11710867e+00 | 9.94819497e-02 1.55946313e+00 -1.11710867e+00 38 3.43795318e+00 1.18026893e+00 2.43423071e+00 | 3.43795318e+00 1.18026893e+00 2.43423071e+00 39 -3.14997151e+00 -1.62966982e+00 -2.72587865e+00 | -3.14997151e+00 -1.62966982e+00 -2.72587865e+00 40 8.28181051e-01 1.06233846e+00 1.05125730e+00 | 8.28181051e-01 1.06233846e+00 1.05125730e+00 41 -7.54088817e-01 -1.10366745e+00 -9.98272184e-01 | -7.54088817e-01 -1.10366745e+00 -9.98272184e-01 42 -2.40327579e-01 4.82718274e-01 -5.59180221e-01 | -2.40327579e-01 4.82718274e-01 -5.59180221e-01 43 -6.45257827e-03 1.75188651e-02 -4.65704716e-03 | -6.45257827e-03 1.75188651e-02 -4.65704716e-03 44 -1.18759275e-01 4.94164808e-03 -8.56769917e-02 | -1.18759275e-01 4.94164808e-03 -8.56769917e-02 45 5.09173354e-02 4.23121943e-02 2.88293315e-02 | 5.09173354e-02 4.23121943e-02 2.88293315e-02 46 -1.87756099e-01 -1.29888777e+00 8.87149826e-01 | -1.87756099e-01 -1.29888777e+00 8.87149826e-01 47 5.20012825e-01 2.57515975e-01 -3.97184635e-01 | 5.20012825e-01 2.57515975e-01 -3.97184635e-01 48 -5.60357039e-03 1.59826596e-02 -1.44535270e-02 | -5.60357039e-03 1.59826596e-02 -1.44535270e-02 49 -9.78159163e-01 -3.05151691e-01 1.67130031e+00 | -9.78159163e-01 -3.05151691e-01 1.67130031e+00 50 1.69563139e-01 -8.19829990e-02 -5.16430489e-02 | 1.69563139e-01 -8.19829990e-02 -5.16430489e-02 51 5.23672067e+00 -4.33877410e+00 2.82616724e+00 | 5.23672067e+00 -4.33877410e+00 2.82616724e+00 52 4.00435575e+00 -2.55478519e+00 -3.07566793e+00 | 4.00435575e+00 -2.55478519e+00 -3.07566793e+00 53 -2.16404687e-02 -4.37259367e-02 6.37177351e-02 | -2.16404687e-02 -4.37259367e-02 6.37177351e-02 54 9.70452977e-01 2.92721929e-01 -1.66465247e+00 | 9.70452977e-01 2.92721929e-01 -1.66465247e+00 55 7.91952744e-03 2.45860820e-03 -8.53934502e-04 | 7.91952744e-03 2.45860820e-03 -8.53934502e-04 56 1.12629382e-01 -2.74986684e-02 -2.93447318e-01 | 1.12629382e-01 -2.74986684e-02 -2.93447318e-01 57 3.55394348e+00 -3.63067798e+00 3.67950331e+00 | 3.55394348e+00 -3.63067798e+00 3.67950331e+00 58 4.06676316e-01 -1.11853142e-01 -2.84666999e-01 | 4.06676316e-01 -1.11853142e-01 -2.84666999e-01 59 -5.67133402e-02 -9.36836393e-02 -3.44899136e-02 | -5.67133402e-02 -9.36836393e-02 -3.44899136e-02 60 -4.08161002e+00 3.34992716e+00 -3.26042403e+00 | -4.08161002e+00 3.34992716e+00 -3.26042403e+00 61 2.49304551e-02 2.81504622e-02 2.11888811e-02 | 2.49304551e-02 2.81504622e-02 2.11888811e-02 62 -5.31730087e+00 4.32779420e+00 -3.02576977e+00 | -5.31730087e+00 4.32779420e+00 -3.02576977e+00 63 3.13196238e-02 1.72521091e-02 2.70492756e-02 | 3.13196238e-02 1.72521091e-02 2.70492756e-02 ------------------------------------------------------------------------------------------------------------------------- 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") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [14, 23, 60, 17, 5, 4, 42, 63, 46, 55, 31, 15, 22, 34, 0, 11, 30, 3, 20, 56, 18, 35, 12, 1, 38, 53, 28, 52, 26, 33, 16, 10, 50, 29, 13, 21, 49, 45, 24, 62, 57, 51, 6, 59, 47, 37, 8, 44, 58, 36, 32, 41, 27, 25, 61, 9, 19, 40, 48, 43, 2, 54, 39, 7] 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)) = -27.99805144984025 V(r_1,...,r_N) = -27.998051449840233 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 9.32464437e-01 -8.40290596e-02 2.07219579e+00 | 9.32464437e-01 -8.40290596e-02 2.07219579e+00 1 -1.37590517e+00 -3.24668027e-01 -2.17554874e+00 | -1.37590517e+00 -3.24668027e-01 -2.17554874e+00 2 6.05330741e+00 6.21480139e+00 2.22994556e+00 | 6.05330741e+00 6.21480139e+00 2.22994556e+00 3 -5.87607064e+00 -5.84308476e+00 -2.52431480e+00 | -5.87607064e+00 -5.84308476e+00 -2.52431480e+00 4 3.51772589e+00 4.83703408e+00 -1.76576880e-01 | 3.51772589e+00 4.83703408e+00 -1.76576880e-01 5 -9.08189972e+00 -1.02198949e+01 1.32038628e+00 | -9.08189972e+00 -1.02198949e+01 1.32038628e+00 6 -6.13914322e-01 -2.21016219e-01 -3.05079193e-01 | -6.13914322e-01 -2.21016219e-01 -3.05079193e-01 7 2.72197547e+00 1.47685927e+01 -1.22552493e+01 | 2.72197547e+00 1.47685927e+01 -1.22552493e+01 8 -1.76467590e+00 -6.64260495e-01 -9.62956889e-01 | -1.76467590e+00 -6.64260495e-01 -9.62956889e-01 9 7.85350995e+00 -3.96175102e-01 6.91920894e+00 | 7.85350995e+00 -3.96175102e-01 6.91920894e+00 10 -1.53917625e-02 2.00234889e-01 1.20907863e-01 | -1.53917625e-02 2.00234889e-01 1.20907863e-01 11 3.34136892e-02 -4.38131603e-03 1.04856002e-01 | 3.34136892e-02 -4.38131603e-03 1.04856002e-01 12 -4.50846294e+00 6.09545593e-01 -4.19584330e+00 | -4.50846294e+00 6.09545593e-01 -4.19584330e+00 13 -1.63315044e+00 2.41489065e-01 -1.79138746e+00 | -1.63315044e+00 2.41489065e-01 -1.79138746e+00 14 1.36270122e+01 1.00695951e+01 1.38252690e+00 | 1.36270122e+01 1.00695951e+01 1.38252690e+00 15 -8.43766977e+00 -4.68391197e+00 -3.58874609e+00 | -8.43766977e+00 -4.68391197e+00 -3.58874609e+00 16 1.90760693e-02 -2.50778261e-02 1.79087548e-02 | 1.90760693e-02 -2.50778261e-02 1.79087548e-02 17 -2.73578533e-01 2.01877393e-01 -6.31867942e-01 | -2.73578533e-01 2.01877393e-01 -6.31867942e-01 18 1.75089057e+01 2.84841863e+00 5.61570776e+00 | 1.75089057e+01 2.84841863e+00 5.61570776e+00 19 -1.75275879e+01 -2.56666594e+00 -5.73279053e+00 | -1.75275879e+01 -2.56666594e+00 -5.73279053e+00 20 -3.08119333e+00 -1.44355082e+01 1.11042443e+01 | -3.08119333e+00 -1.44355082e+01 1.11042443e+01 21 -4.32056920e-01 3.68837533e-01 1.56403103e-01 | -4.32056920e-01 3.68837533e-01 1.56403103e-01 22 2.86226671e-01 1.27281175e-01 3.63777364e-01 | 2.86226671e-01 1.27281175e-01 3.63777364e-01 23 -3.49214039e-01 -5.38313069e-02 -3.96337161e-01 | -3.49214039e-01 -5.38313069e-02 -3.96337161e-01 24 4.16458000e-02 5.97004976e-02 -1.00243528e-01 | 4.16458000e-02 5.97004976e-02 -1.00243528e-01 25 -4.81743044e+00 3.89933344e+00 6.10342903e+00 | -4.81743044e+00 3.89933344e+00 6.10342903e+00 26 3.29760845e+00 4.54685172e+00 5.06742512e+00 | 3.29760845e+00 4.54685172e+00 5.06742512e+00 27 -3.26747840e+00 -4.54910850e+00 -5.09270778e+00 | -3.26747840e+00 -4.54910850e+00 -5.09270778e+00 28 2.73710574e-01 -2.38889419e-01 -2.73592510e-03 | 2.73710574e-01 -2.38889419e-01 -2.73592510e-03 29 1.42949035e-01 9.38992438e-02 -5.35877313e-01 | 1.42949035e-01 9.38992438e-02 -5.35877313e-01 30 4.82746143e+00 -3.72772686e+00 -6.04695327e+00 | 4.82746143e+00 -3.72772686e+00 -6.04695327e+00 31 -2.21283880e-01 2.25230163e-01 -2.74023769e-01 | -2.21283880e-01 2.25230163e-01 -2.74023769e-01 32 -1.84214037e-02 8.98450302e-03 -7.78116174e-02 | -1.84214037e-02 8.98450302e-03 -7.78116174e-02 33 3.16222790e-01 -6.44073254e-01 -5.48075888e-01 | 3.16222790e-01 -6.44073254e-01 -5.48075888e-01 34 8.74108377e+00 3.90713775e+00 9.00357592e+00 | 8.74108377e+00 3.90713775e+00 9.00357592e+00 35 -5.11540427e+00 -1.68083277e+00 -9.06227852e+00 | -5.11540427e+00 -1.68083277e+00 -9.06227852e+00 36 1.14256992e+00 4.41879325e-01 9.63913726e-01 | 1.14256992e+00 4.41879325e-01 9.63913726e-01 37 -1.39711259e+00 -6.41173346e-01 -8.65377860e-01 | -1.39711259e+00 -6.41173346e-01 -8.65377860e-01 38 1.07837812e+01 8.62078369e+00 1.44759246e+01 | 1.07837812e+01 8.62078369e+00 1.44759246e+01 39 -1.10303247e+01 -7.78645320e+00 -1.38942960e+01 | -1.10303247e+01 -7.78645320e+00 -1.38942960e+01 40 6.26751290e-01 -4.10313779e-01 8.14591687e-01 | 6.26751290e-01 -4.10313779e-01 8.14591687e-01 41 -3.19168043e+00 2.26833293e+00 5.66508828e+00 | -3.19168043e+00 2.26833293e+00 5.66508828e+00 42 9.34936791e-01 1.44425607e+00 1.63863762e+00 | 9.34936791e-01 1.44425607e+00 1.63863762e+00 43 -6.69458795e-01 -1.73432100e+00 -1.36821207e+00 | -6.69458795e-01 -1.73432100e+00 -1.36821207e+00 44 -5.34948591e+00 3.09645871e+00 -1.31802606e+00 | -5.34948591e+00 3.09645871e+00 -1.31802606e+00 45 4.03097136e-01 -7.54846974e-02 2.51154880e-01 | 4.03097136e-01 -7.54846974e-02 2.51154880e-01 46 8.73774542e+00 -5.50576325e+00 -4.80146015e+00 | 8.73774542e+00 -5.50576325e+00 -4.80146015e+00 47 -1.11930546e+00 -5.62525893e-01 7.10001523e-01 | -1.11930546e+00 -5.62525893e-01 7.10001523e-01 48 -1.18686330e-01 5.33436408e-01 7.47836459e-01 | -1.18686330e-01 5.33436408e-01 7.47836459e-01 49 -1.88776918e-01 -3.64709327e-01 -6.49014214e-01 | -1.88776918e-01 -3.64709327e-01 -6.49014214e-01 50 7.36688635e-02 -4.08199730e-01 -1.61600869e-01 | 7.36688635e-02 -4.08199730e-01 -1.61600869e-01 51 5.33077321e-01 -1.30969540e-01 3.21153317e-01 | 5.33077321e-01 -1.30969540e-01 3.21153317e-01 52 1.43713831e+00 2.11574667e+00 -4.84502478e-01 | 1.43713831e+00 2.11574667e+00 -4.84502478e-01 53 -5.17130574e+00 -4.22956464e+00 4.68593804e+00 | -5.17130574e+00 -4.22956464e+00 4.68593804e+00 54 -2.20573715e-01 1.32453152e-01 6.86062926e-02 | -2.20573715e-01 1.32453152e-01 6.86062926e-02 55 5.27827648e-02 -2.57424643e-02 -2.64544767e-02 | 5.27827648e-02 -2.57424643e-02 -2.64544767e-02 56 -2.14851500e+00 -3.06183419e+00 2.11407101e+00 | -2.14851500e+00 -3.06183419e+00 2.11407101e+00 57 1.09957217e+00 -4.62394498e-01 -1.28752071e+00 | 1.09957217e+00 -4.62394498e-01 -1.28752071e+00 58 -9.04663439e-03 -2.38437440e-02 3.45871395e-01 | -9.04663439e-03 -2.38437440e-02 3.45871395e-01 59 1.46908797e-02 -6.37891251e-02 4.15996681e-02 | 1.46908797e-02 -6.37891251e-02 4.15996681e-02 60 5.22588851e+00 8.82852759e+00 8.78915723e-01 | 5.22588851e+00 8.82852759e+00 8.78915723e-01 61 -4.38406334e+00 -7.69888843e+00 -1.12764251e+00 | -4.38406334e+00 -7.69888843e+00 -1.12764251e+00 62 1.93280636e+00 2.60891038e+00 -3.09516129e+00 | 1.93280636e+00 2.60891038e+00 -3.09516129e+00 63 2.16319108e-01 2.29477000e-01 2.50871609e-01 | 2.16319108e-01 2.29477000e-01 2.50871609e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = P (Configuration in file "config-P.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [14, 11, 39, 23, 58, 26, 35, 60, 56, 30, 13, 1, 49, 10, 0, 43, 17, 16, 50, 59, 51, 62, 46, 3, 63, 57, 5, 37, 47, 36, 9, 32, 31, 55, 52, 6, 29, 27, 45, 2, 54, 44, 53, 15, 41, 38, 22, 28, 61, 12, 18, 20, 34, 42, 40, 33, 8, 25, 4, 19, 7, 48, 21, 24] 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)) = 11.195395082333878 V(r_1,...,r_N) = 11.19539508233354 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 -2.30430445e+00 -4.55685921e+00 -3.65505360e+00 | -2.30430445e+00 -4.55685921e+00 -3.65505360e+00 1 2.33772327e+00 1.46276975e+00 -7.53405798e-01 | 2.33772327e+00 1.46276975e+00 -7.53405798e-01 2 -9.79460205e+00 -6.03192646e+00 -1.70231868e+01 | -9.79460205e+00 -6.03192646e+00 -1.70231868e+01 3 1.14530380e+01 7.94646103e+00 1.59119777e+01 | 1.14530380e+01 7.94646103e+00 1.59119777e+01 4 1.46050455e+00 -2.49113379e+00 1.64006427e+00 | 1.46050455e+00 -2.49113379e+00 1.64006427e+00 5 -1.35554837e+00 -5.41140484e+00 2.90879379e+00 | -1.35554837e+00 -5.41140484e+00 2.90879379e+00 6 -2.67391883e+00 3.12264712e+00 4.94781736e+00 | -2.67391883e+00 3.12264712e+00 4.94781736e+00 7 -4.52803986e+01 4.09971371e+01 -4.02594885e+01 | -4.52803986e+01 4.09971371e+01 -4.02594885e+01 8 7.24758542e-01 2.24457475e+00 3.15827159e+00 | 7.24758542e-01 2.24457475e+00 3.15827159e+00 9 -5.86178906e+00 1.76262332e+00 -3.24739545e+00 | -5.86178906e+00 1.76262332e+00 -3.24739545e+00 10 -1.27257411e+00 -1.13973321e-01 6.47376522e-01 | -1.27257411e+00 -1.13973321e-01 6.47376522e-01 11 2.62679545e+00 -6.24074668e+00 -1.96688844e+00 | 2.62679545e+00 -6.24074668e+00 -1.96688844e+00 12 1.13088651e+00 -7.19047255e+00 -6.16944522e+00 | 1.13088651e+00 -7.19047255e+00 -6.16944522e+00 13 4.87823625e+00 3.67765711e+00 7.25086479e+00 | 4.87823625e+00 3.67765711e+00 7.25086479e+00 14 4.16244788e+00 2.97280879e+00 -6.91720695e+00 | 4.16244788e+00 2.97280879e+00 -6.91720695e+00 15 -8.31682090e+00 8.85815733e+00 -7.97238721e+00 | -8.31682090e+00 8.85815733e+00 -7.97238721e+00 16 -2.28599452e+00 -1.24302300e+00 -1.66547288e+00 | -2.28599452e+00 -1.24302300e+00 -1.66547288e+00 17 -5.56667725e+00 5.23724506e+00 6.51202593e-01 | -5.56667725e+00 5.23724506e+00 6.51202593e-01 18 5.04239406e+00 3.70860848e+00 -1.62997216e+00 | 5.04239406e+00 3.70860848e+00 -1.62997216e+00 19 -3.13029318e+01 2.51065832e+01 -2.42236191e+01 | -3.13029318e+01 2.51065832e+01 -2.42236191e+01 20 6.07481125e+00 -7.08871576e+00 3.93109858e+00 | 6.07481125e+00 -7.08871576e+00 3.93109858e+00 21 -1.26101524e+01 1.67999602e+01 -1.37065840e+01 | -1.26101524e+01 1.67999602e+01 -1.37065840e+01 22 -3.16976861e+01 -4.97872832e+01 -2.18945715e+01 | -3.16976861e+01 -4.97872832e+01 -2.18945715e+01 23 2.73612449e+01 5.33238884e+01 1.72278774e+01 | 2.73612449e+01 5.33238884e+01 1.72278774e+01 24 -2.26972670e+00 -4.75548899e+00 -2.50416666e+00 | -2.26972670e+00 -4.75548899e+00 -2.50416666e+00 25 -4.08213157e+01 -2.76070503e+01 3.33005687e+01 | -4.08213157e+01 -2.76070503e+01 3.33005687e+01 26 4.72806218e+01 3.15450032e+01 -3.35927682e+01 | 4.72806218e+01 3.15450032e+01 -3.35927682e+01 27 -1.55592016e+00 -1.27487162e+00 2.53143483e-01 | -1.55592016e+00 -1.27487162e+00 2.53143483e-01 28 -4.69665854e+00 4.61173834e+00 -2.20436751e+00 | -4.69665854e+00 4.61173834e+00 -2.20436751e+00 29 3.03418592e+00 2.00987453e+00 3.23599554e+00 | 3.03418592e+00 2.00987453e+00 3.23599554e+00 30 2.94816701e+01 -2.38581905e+01 2.47641271e+01 | 2.94816701e+01 -2.38581905e+01 2.47641271e+01 31 -5.05046131e+00 1.28308236e+01 -1.62566691e+01 | -5.05046131e+00 1.28308236e+01 -1.62566691e+01 32 -2.46601898e+01 -2.30460272e+01 -2.65943182e+00 | -2.46601898e+01 -2.30460272e+01 -2.65943182e+00 33 2.17523872e+01 2.34897842e+01 1.06351459e+00 | 2.17523872e+01 2.34897842e+01 1.06351459e+00 34 3.90498718e+01 -3.94347983e+01 3.80560401e+01 | 3.90498718e+01 -3.94347983e+01 3.80560401e+01 35 1.82767856e+01 -2.35099804e+01 -1.48458948e+01 | 1.82767856e+01 -2.35099804e+01 -1.48458948e+01 36 3.00219285e+00 -3.08264468e+00 -1.84586991e+00 | 3.00219285e+00 -3.08264468e+00 -1.84586991e+00 37 -4.03784274e-01 1.77910883e+00 3.60621398e+00 | -4.03784274e-01 1.77910883e+00 3.60621398e+00 38 2.03180024e+00 1.60270256e+00 1.18038757e+00 | 2.03180024e+00 1.60270256e+00 1.18038757e+00 39 -4.25325683e+00 -3.41486992e+00 2.50068795e+00 | -4.25325683e+00 -3.41486992e+00 2.50068795e+00 40 -8.74352984e+00 -4.14206986e+00 -1.63151494e+00 | -8.74352984e+00 -4.14206986e+00 -1.63151494e+00 41 3.95022471e+00 4.30120454e+00 7.57708233e-02 | 3.95022471e+00 4.30120454e+00 7.57708233e-02 42 1.24503358e+01 -8.93364045e+00 9.60746078e+00 | 1.24503358e+01 -8.93364045e+00 9.60746078e+00 43 1.76788975e+00 -2.72481405e+00 -3.76478413e+00 | 1.76788975e+00 -2.72481405e+00 -3.76478413e+00 44 3.24751308e+00 5.42738800e-01 4.06802191e+00 | 3.24751308e+00 5.42738800e-01 4.06802191e+00 45 -6.11629073e-01 -2.03175173e+00 -2.07638824e+00 | -6.11629073e-01 -2.03175173e+00 -2.07638824e+00 46 -3.62741822e+00 -8.63148969e+00 -3.66538518e+00 | -3.62741822e+00 -8.63148969e+00 -3.66538518e+00 47 -6.72539913e-01 6.63064525e+00 7.37545704e+00 | -6.72539913e-01 6.63064525e+00 7.37545704e+00 48 -3.36552751e-01 9.94051502e-01 2.26434110e+00 | -3.36552751e-01 9.94051502e-01 2.26434110e+00 49 2.01935660e+00 -2.69053344e+00 -7.66502006e+00 | 2.01935660e+00 -2.69053344e+00 -7.66502006e+00 50 8.06202511e+00 -5.68391372e+00 8.11443769e+00 | 8.06202511e+00 -5.68391372e+00 8.11443769e+00 51 -2.74171634e+00 3.96483705e+00 -3.28354099e+00 | -2.74171634e+00 3.96483705e+00 -3.28354099e+00 52 -1.36633283e+01 2.68453183e+01 1.60860175e+01 | -1.36633283e+01 2.68453183e+01 1.60860175e+01 53 -1.61775163e+00 1.46957603e+00 -6.28794910e-01 | -1.61775163e+00 1.46957603e+00 -6.28794910e-01 54 -1.11551638e+01 -8.70510784e+00 -7.28703745e+00 | -1.11551638e+01 -8.70510784e+00 -7.28703745e+00 55 9.71246573e+00 9.37260629e+00 1.03224090e+01 | 9.71246573e+00 9.37260629e+00 1.03224090e+01 56 8.43704812e+00 -1.55789366e+01 1.39320658e+01 | 8.43704812e+00 -1.55789366e+01 1.39320658e+01 57 -7.59131203e+00 -2.77342374e-01 -2.98349700e-01 | -7.59131203e+00 -2.77342374e-01 -2.98349700e-01 58 1.46258084e+01 -5.97660029e+00 1.82646752e+01 | 1.46258084e+01 -5.97660029e+00 1.82646752e+01 59 -5.65834011e+00 -2.15188502e+00 -3.15763779e+00 | -5.65834011e+00 -2.15188502e+00 -3.15763779e+00 60 4.12353360e+00 2.10999991e-01 9.20757203e-01 | 4.12353360e+00 2.10999991e-01 9.20757203e-01 61 -1.89879583e+00 2.65064488e+00 -2.16930738e+00 | -1.89879583e+00 2.65064488e+00 -2.16930738e+00 62 5.52363782e-01 -4.34242866e+00 2.73356569e+00 | 5.52363782e-01 -4.34242866e+00 2.73356569e+00 63 2.24186871e+00 -6.28049526e-02 6.20602727e-01 | 2.24186871e+00 -6.28049526e-02 6.20602727e-01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = C H O P (Configuration in file "config-CHOP.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [53, 39, 35, 32, 19, 10, 51, 20, 25, 15, 5, 16, 45, 31, 41, 9, 11, 58, 61, 4, 7, 52, 28, 34, 60, 8, 43, 42, 22, 33, 54, 13, 3, 29, 23, 2, 40, 59, 50, 1, 36, 14, 27, 26, 49, 12, 62, 57, 55, 44, 38, 6, 21, 0, 30, 48, 63, 47, 17, 37, 24, 18, 46, 56] 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)) = -47.72001312930835 V(r_1,...,r_N) = -47.72001312931539 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 -5.65558963e+00 -3.84341001e+00 -6.73762599e+00 | -5.65558963e+00 -3.84341001e+00 -6.73762599e+00 1 7.68773460e+00 5.76541938e+00 4.89000121e+00 | 7.68773460e+00 5.76541938e+00 4.89000121e+00 2 -2.68004056e+00 -1.91467875e+00 1.06725980e+00 | -2.68004056e+00 -1.91467875e+00 1.06725980e+00 3 -1.79228554e-01 4.21059418e+00 1.97843413e+00 | -1.79228555e-01 4.21059418e+00 1.97843413e+00 4 5.03541166e-01 -3.87168850e-01 4.34180879e-01 | 5.03541167e-01 -3.87168849e-01 4.34180880e-01 5 6.38222189e+00 -3.34638651e-01 2.34203493e-01 | 6.38222189e+00 -3.34638650e-01 2.34203494e-01 6 3.62290399e+00 3.94744995e+00 4.58740291e+00 | 3.62290399e+00 3.94744995e+00 4.58740291e+00 7 -3.62685321e+00 -3.78901271e+00 -4.07374170e+00 | -3.62685321e+00 -3.78901271e+00 -4.07374170e+00 8 5.70901685e-01 3.07169995e-01 2.18891844e-02 | 5.70901685e-01 3.07169994e-01 2.18891839e-02 ERR 9 -5.91174023e+00 -9.38173819e+00 6.92713313e+00 | -5.91174023e+00 -9.38173819e+00 6.92713313e+00 10 5.60435711e+00 7.55829445e+00 -5.81212265e+00 | 5.60435711e+00 7.55829445e+00 -5.81212265e+00 11 7.50015700e+00 -8.03914460e+00 -6.38239445e+00 | 7.50015700e+00 -8.03914460e+00 -6.38239445e+00 12 2.12422122e+00 3.18865855e+00 1.31023102e+00 | 2.12422122e+00 3.18865855e+00 1.31023102e+00 13 -3.54771893e+00 -7.92737335e-01 -1.18286556e+00 | -3.54771894e+00 -7.92737335e-01 -1.18286556e+00 14 -7.16883521e+00 5.91367903e-01 -1.08180624e-01 | -7.16883521e+00 5.91367904e-01 -1.08180624e-01 15 1.60504140e+00 2.72729175e+00 -1.76370972e-01 | 1.60504140e+00 2.72729175e+00 -1.76370971e-01 16 -1.18536220e-02 7.76886712e-02 -9.70853828e-02 | -1.18536217e-02 7.76886711e-02 -9.70853828e-02 ERR 17 -1.87034041e-01 8.90313421e-01 1.57274441e+00 | -1.87034040e-01 8.90313421e-01 1.57274441e+00 18 2.87041449e+00 2.57714545e+00 2.63138603e+00 | 2.87041449e+00 2.57714545e+00 2.63138603e+00 19 9.62294338e-01 -8.93065166e+00 2.70425427e-01 | 9.62294338e-01 -8.93065166e+00 2.70425427e-01 20 4.56568882e-01 -3.35125809e+00 -1.15403008e+00 | 4.56568883e-01 -3.35125809e+00 -1.15403007e+00 21 2.61419105e+00 -1.59118880e+01 -5.89068279e+00 | 2.61419105e+00 -1.59118880e+01 -5.89068279e+00 22 -1.53828916e+00 -3.05236088e+00 -5.45235481e-01 | -1.53828916e+00 -3.05236088e+00 -5.45235481e-01 23 4.26150102e+00 -1.55995289e+00 4.34116173e-01 | 4.26150102e+00 -1.55995289e+00 4.34116173e-01 24 -2.03455451e-02 3.54547814e-02 -5.56757702e-02 | -2.03455453e-02 3.54547814e-02 -5.56757681e-02 ERR 25 4.36516752e+00 3.55500657e+00 3.73677617e-01 | 4.36516752e+00 3.55500657e+00 3.73677614e-01 26 -1.29704582e+00 -4.49867480e+00 3.59218149e+00 | -1.29704582e+00 -4.49867480e+00 3.59218149e+00 27 -1.35037737e+00 -7.66084999e-01 7.19402898e-02 | -1.35037737e+00 -7.66084999e-01 7.19402899e-02 28 -9.80781381e+00 1.03405698e+01 8.35639222e+00 | -9.80781381e+00 1.03405698e+01 8.35639222e+00 29 -2.71562408e+00 -2.07740563e+00 -2.77609468e+00 | -2.71562408e+00 -2.07740563e+00 -2.77609468e+00 30 2.28658362e+00 9.46053984e+00 -9.86309271e+00 | 2.28658362e+00 9.46053984e+00 -9.86309271e+00 31 -9.06090202e+00 1.18892214e+01 -2.08064897e+01 | -9.06090202e+00 1.18892214e+01 -2.08064897e+01 32 3.91034357e+00 7.61887947e-01 4.53914141e+00 | 3.91034357e+00 7.61887946e-01 4.53914141e+00 33 2.28542308e+00 -1.68492571e+00 -9.55897009e-01 | 2.28542307e+00 -1.68492571e+00 -9.55897009e-01 34 2.15176563e-01 -3.74713910e-02 -6.45269651e-01 | 2.15176563e-01 -3.74713901e-02 -6.45269652e-01 ERR 35 -3.74714515e+00 -1.03437264e+00 1.01458577e+01 | -3.74714515e+00 -1.03437264e+00 1.01458577e+01 36 -6.09468331e+00 2.42214730e+00 -2.71551807e+00 | -6.09468331e+00 2.42214730e+00 -2.71551807e+00 37 5.94407624e-01 2.90079316e+00 -1.99771290e+00 | 5.94407624e-01 2.90079316e+00 -1.99771290e+00 38 -3.34924445e+01 -1.70800730e+01 -2.61346964e+01 | -3.34924445e+01 -1.70800730e+01 -2.61346964e+01 39 2.69902395e+01 1.08191471e+01 2.87898771e+01 | 2.69902395e+01 1.08191471e+01 2.87898771e+01 40 -6.86043136e-01 -9.90461477e-01 -3.16483667e-01 | -6.86043136e-01 -9.90461477e-01 -3.16483667e-01 41 -4.25097105e+00 -1.49165220e+01 1.27199524e+01 | -4.25097105e+00 -1.49165220e+01 1.27199524e+01 42 1.15179788e+01 1.61090069e+01 -9.76653582e+00 | 1.15179788e+01 1.61090069e+01 -9.76653582e+00 43 -2.10712355e+00 -1.63770230e+00 -1.17356678e+00 | -2.10712356e+00 -1.63770230e+00 -1.17356678e+00 44 -3.49151845e+00 9.20058636e-01 -4.37681488e+00 | -3.49151845e+00 9.20058636e-01 -4.37681488e+00 45 2.63344852e-01 2.52934214e-01 2.14513637e-01 | 2.63344852e-01 2.52934213e-01 2.14513637e-01 46 -2.06875017e+00 -2.76271695e-01 -2.81891708e+00 | -2.06875017e+00 -2.76271695e-01 -2.81891708e+00 47 5.70163070e+00 2.71549601e+00 -4.06629888e+00 | 5.70163070e+00 2.71549601e+00 -4.06629888e+00 48 2.21578964e+00 2.59938398e+00 -1.57009377e-01 | 2.21578964e+00 2.59938398e+00 -1.57009377e-01 49 -1.54109602e+00 -1.73181459e-02 1.06497590e-01 | -1.54109602e+00 -1.73181448e-02 1.06497592e-01 ERR 50 -9.15049630e+00 1.57052146e+01 1.60082181e+01 | -9.15049630e+00 1.57052146e+01 1.60082181e+01 51 -1.87925706e-01 -5.29378749e+00 1.90271809e+00 | -1.87925706e-01 -5.29378749e+00 1.90271809e+00 52 1.16460036e+01 5.41330754e+00 -9.14092206e+00 | 1.16460036e+01 5.41330754e+00 -9.14092206e+00 53 -4.20426964e-01 -2.97062560e-01 -5.50880063e-02 | -4.20426964e-01 -2.97062559e-01 -5.50880052e-02 ERR 54 -1.39589878e+00 -4.21306811e+00 -4.52343807e+00 | -1.39589878e+00 -4.21306811e+00 -4.52343807e+00 55 2.96236613e+00 2.35968693e+00 3.91417838e+00 | 2.96236613e+00 2.35968693e+00 3.91417838e+00 56 -3.23269484e-01 -7.35549399e-01 -1.02244656e+00 | -3.23269485e-01 -7.35549400e-01 -1.02244656e+00 57 1.35714031e-01 7.36185413e-02 -1.20565049e-01 | 1.35714033e-01 7.36185426e-02 -1.20565047e-01 ERR 58 1.09623660e+01 -1.25882475e+01 2.04646545e+01 | 1.09623660e+01 -1.25882475e+01 2.04646545e+01 59 1.27139733e-02 -6.05431069e-03 9.72609160e-04 | 1.27139731e-02 -6.05431113e-03 9.72608654e-04 ERR 60 -6.35817522e+00 -3.21394722e+00 3.75941639e+00 | -6.35817523e+00 -3.21394722e+00 3.75941638e+00 61 2.36409384e-03 -3.58248290e-03 -4.27590695e-03 | 2.36409391e-03 -3.58248298e-03 -4.27590658e-03 ERR 62 -9.96071837e-01 3.82934055e+00 -3.77838659e+00 | -9.96071838e-01 3.82934055e+00 -3.77838659e+00 63 -1.76233170e+00 -1.34698604e+00 -1.88806605e+00 | -1.76233170e+00 -1.34698604e+00 -1.88806605e+00 ------------------------------------------------------------------------------------------------------------------------- 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.