!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_FthenakisPetsalakisTozzini_2022_CHON__SM_198543900691_000 Supported species : C H N O 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 = [1, 0, 38, 31, 63, 55, 27, 51, 22, 52, 13, 49, 44, 10, 32, 57, 23, 47, 30, 62, 41, 39, 8, 16, 29, 61, 46, 6, 42, 24, 18, 3, 14, 50, 54, 36, 35, 48, 2, 21, 45, 20, 28, 53, 12, 40, 26, 17, 37, 11, 33, 7, 9, 43, 34, 5, 58, 15, 56, 60, 59, 25, 19, 4] 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)) = -114.95492750745969 V(r_1,...,r_N) = -114.95492750745944 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 3.79877244e+00 2.14424337e+00 5.11481818e-01 | 3.79877244e+00 2.14424337e+00 5.11481818e-01 1 5.39550546e+00 1.31704674e+01 -7.07949985e+00 | 5.39550546e+00 1.31704674e+01 -7.07949985e+00 2 -5.08710499e+00 -1.41178458e+01 1.21468841e+01 | -5.08710499e+00 -1.41178458e+01 1.21468841e+01 3 -1.99071955e+00 -2.41424229e+00 2.86408722e+00 | -1.99071955e+00 -2.41424229e+00 2.86408722e+00 4 3.77681733e+00 5.85666705e+00 -1.77643275e+00 | 3.77681733e+00 5.85666705e+00 -1.77643275e+00 5 -3.62598879e+00 1.01301225e+00 -3.38411681e+00 | -3.62598879e+00 1.01301225e+00 -3.38411681e+00 6 -1.69040075e-01 -2.47238000e-02 -2.13160173e-01 | -1.69040075e-01 -2.47238000e-02 -2.13160173e-01 7 2.46528874e-01 -2.44992912e+01 1.48048316e+00 | 2.46528874e-01 -2.44992912e+01 1.48048316e+00 8 -9.94128609e-02 -8.30907750e-02 -5.97357801e-02 | -9.94128609e-02 -8.30907750e-02 -5.97357801e-02 9 1.66134147e+00 -3.27859343e-01 2.34774168e-01 | 1.66134147e+00 -3.27859343e-01 2.34774168e-01 10 2.68106824e+00 2.83888334e+00 5.78597509e+00 | 2.68106824e+00 2.83888334e+00 5.78597509e+00 11 -4.11777178e+00 -3.23040054e+00 -2.90245351e+00 | -4.11777178e+00 -3.23040054e+00 -2.90245351e+00 12 1.18771508e+01 7.72602173e+00 3.09815983e+00 | 1.18771508e+01 7.72602173e+00 3.09815983e+00 13 -1.53969940e+01 -3.50457383e+00 -3.10080696e+00 | -1.53969940e+01 -3.50457383e+00 -3.10080696e+00 14 2.66795608e+00 -1.57117605e+00 4.17110424e+00 | 2.66795608e+00 -1.57117605e+00 4.17110424e+00 15 -6.30788523e+00 -5.17317808e-01 -8.99797560e-01 | -6.30788523e+00 -5.17317808e-01 -8.99797560e-01 16 4.32154320e+00 2.85046627e+00 3.52896119e+00 | 4.32154320e+00 2.85046627e+00 3.52896119e+00 17 -3.88830465e+00 -2.39405102e+00 -3.90702346e+00 | -3.88830465e+00 -2.39405102e+00 -3.90702346e+00 18 2.14624652e+00 2.88296057e+00 4.63044438e+00 | 2.14624652e+00 2.88296057e+00 4.63044438e+00 19 2.60036292e+00 -6.35289239e+00 -6.57771720e-01 | 2.60036292e+00 -6.35289239e+00 -6.57771720e-01 20 1.20082401e+01 7.96259548e+00 8.64480036e+00 | 1.20082401e+01 7.96259548e+00 8.64480036e+00 21 -1.44588745e+01 -9.32622635e+00 -8.47930487e+00 | -1.44588745e+01 -9.32622635e+00 -8.47930487e+00 22 2.34852582e+00 3.23880662e+00 5.80488558e+00 | 2.34852582e+00 3.23880662e+00 5.80488558e+00 23 -2.19987504e+00 -3.32354064e+00 -5.80578455e+00 | -2.19987504e+00 -3.32354064e+00 -5.80578455e+00 24 1.52103361e+00 1.67001711e+00 1.66008553e+00 | 1.52103361e+00 1.67001711e+00 1.66008553e+00 25 1.00746908e+01 -1.02975117e+01 5.67954956e+00 | 1.00746908e+01 -1.02975117e+01 5.67954956e+00 26 -9.27593890e-01 -3.06692566e+00 2.47555628e+00 | -9.27593890e-01 -3.06692566e+00 2.47555628e+00 27 1.05003009e-01 8.45505108e-02 7.52324490e-02 | 1.05003009e-01 8.45505108e-02 7.52324490e-02 28 -6.60487926e+00 1.36051307e+01 -7.54431554e+00 | -6.60487926e+00 1.36051307e+01 -7.54431554e+00 29 -3.55898567e+00 -2.66335236e+00 -3.11727077e+00 | -3.55898567e+00 -2.66335236e+00 -3.11727077e+00 30 -4.66033762e+00 2.35104023e+00 -1.58799596e+00 | -4.66033762e+00 2.35104023e+00 -1.58799596e+00 31 1.59619977e+01 -6.47839284e+00 8.83318620e+00 | 1.59619977e+01 -6.47839284e+00 8.83318620e+00 32 7.97748746e-01 7.32775464e-01 1.49976887e+00 | 7.97748746e-01 7.32775464e-01 1.49976887e+00 33 2.67842612e+00 -4.92983207e+00 2.72302141e+00 | 2.67842612e+00 -4.92983207e+00 2.72302141e+00 34 -1.72379748e-01 2.47511662e+01 -4.13893894e+00 | -1.72379748e-01 2.47511662e+01 -4.13893894e+00 35 3.34805710e+00 3.33237708e+00 -3.69851615e+00 | 3.34805710e+00 3.33237708e+00 -3.69851615e+00 36 -3.44057925e+00 4.35030326e+00 -3.75555876e+00 | -3.44057925e+00 4.35030326e+00 -3.75555876e+00 37 3.80789060e+00 3.55604012e+00 -2.39710826e+00 | 3.80789060e+00 3.55604012e+00 -2.39710826e+00 38 4.26412406e+00 2.97270415e+00 3.03426778e+00 | 4.26412406e+00 2.97270415e+00 3.03426778e+00 39 9.12545753e+00 8.38636747e+00 -1.02106619e+01 | 9.12545753e+00 8.38636747e+00 -1.02106619e+01 40 2.51315111e+00 1.48776311e+00 1.48610681e+00 | 2.51315111e+00 1.48776311e+00 1.48610681e+00 41 7.56919138e-01 -5.11504812e+00 5.23398238e+00 | 7.56919138e-01 -5.11504812e+00 5.23398238e+00 42 5.27571544e+00 3.97709639e+00 5.00231773e+00 | 5.27571544e+00 3.97709639e+00 5.00231773e+00 43 -4.46212697e+00 -7.63746131e+00 -5.89590764e+00 | -4.46212697e+00 -7.63746131e+00 -5.89590764e+00 44 -4.65289049e+00 7.90701786e+00 -3.93541460e+00 | -4.65289049e+00 7.90701786e+00 -3.93541460e+00 45 -5.77175247e-02 -2.76275847e-02 -8.19800376e-02 | -5.77175247e-02 -2.76275847e-02 -8.19800376e-02 46 -2.92273532e-02 -2.11653352e+00 1.09157320e+00 | -2.92273532e-02 -2.11653352e+00 1.09157320e+00 47 -8.22469753e-01 -2.33072469e+00 -3.84368241e+00 | -8.22469753e-01 -2.33072469e+00 -3.84368241e+00 48 3.66123239e+00 1.39383535e+00 -3.60319184e-01 | 3.66123239e+00 1.39383535e+00 -3.60319184e-01 49 -2.19808176e+00 1.27292979e+00 1.69132365e+00 | -2.19808176e+00 1.27292979e+00 1.69132365e+00 50 5.63250858e+00 7.37096788e+00 7.68460798e+00 | 5.63250858e+00 7.37096788e+00 7.68460798e+00 51 -5.67761327e+00 -7.85791870e+00 -7.54192589e+00 | -5.67761327e+00 -7.85791870e+00 -7.54192589e+00 52 -7.43453275e+00 -1.08975628e+01 8.10064582e+00 | -7.43453275e+00 -1.08975628e+01 8.10064582e+00 53 -4.58801279e+00 -1.76785003e+00 -1.19785117e+00 | -4.58801279e+00 -1.76785003e+00 -1.19785117e+00 54 2.23577039e+00 -1.69853345e+00 -2.35785062e+00 | 2.23577039e+00 -1.69853345e+00 -2.35785062e+00 55 -1.79413657e-01 -1.44292324e-01 -9.02056466e-02 | -1.79413657e-01 -1.44292324e-01 -9.02056466e-02 56 -1.83361896e+00 -4.15239778e+00 3.06951622e-01 | -1.83361896e+00 -4.15239778e+00 3.06951622e-01 57 -3.96956616e+00 5.13171192e+00 1.00323250e+01 | -3.96956616e+00 5.13171192e+00 1.00323250e+01 58 -1.73967414e+01 5.93907228e+00 -9.74654079e+00 | -1.73967414e+01 5.93907228e+00 -9.74654079e+00 59 9.62308996e-02 5.92372261e-02 2.79102783e-02 | 9.62308996e-02 5.92372261e-02 2.79102783e-02 60 4.43117759e+00 1.15401825e+00 5.07055895e+00 | 4.43117759e+00 1.15401825e+00 5.07055895e+00 61 -6.09005045e+00 -2.31759398e+00 -4.94163138e+00 | -6.09005045e+00 -2.31759398e+00 -4.94163138e+00 62 4.32975314e+00 -5.97377279e+00 -9.90120849e+00 | 4.32975314e+00 -5.97377279e+00 -9.90120849e+00 63 -4.81570833e-02 -9.68293409e-03 -2.40559653e-04 | -4.81570833e-02 -9.68293409e-03 -2.40559653e-04 ------------------------------------------------------------------------------------------------------------------------- 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 = [44, 26, 17, 15, 45, 40, 29, 14, 13, 61, 36, 47, 52, 8, 7, 3, 50, 2, 49, 54, 24, 35, 51, 42, 20, 55, 1, 33, 41, 6, 48, 59, 53, 27, 58, 21, 10, 38, 37, 46, 5, 28, 23, 57, 0, 4, 39, 11, 30, 18, 16, 22, 12, 32, 19, 25, 62, 43, 34, 31, 63, 9, 56, 60] 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)) = -11.849415134384037 V(r_1,...,r_N) = -11.84941513438404 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 1.36995184e-04 -6.35049401e-03 -3.45207179e-03 | 1.36995184e-04 -6.35049401e-03 -3.45207179e-03 1 -3.63626283e-02 -7.34824054e-03 3.84957453e-02 | -3.63626283e-02 -7.34824054e-03 3.84957453e-02 2 1.30725482e-02 5.71500625e-03 -6.99604967e-02 | 1.30725482e-02 5.71500625e-03 -6.99604967e-02 3 6.38375445e+00 -5.54175675e+00 1.84219886e-02 | 6.38375445e+00 -5.54175675e+00 1.84219886e-02 4 6.99044714e-04 9.80605610e-04 9.39350865e-03 | 6.99044714e-04 9.80605610e-04 9.39350865e-03 5 4.19478731e+00 -2.44026061e+00 4.54852289e+00 | 4.19478731e+00 -2.44026061e+00 4.54852289e+00 6 2.63728796e-03 3.92462135e-03 2.64751540e-03 | 2.63728796e-03 3.92462135e-03 2.64751540e-03 7 3.80515578e-02 -5.01307247e-03 -2.38679876e-02 | 3.80515578e-02 -5.01307247e-03 -2.38679876e-02 8 -8.12711382e-04 2.05747318e-03 -9.66996168e-03 | -8.12711382e-04 2.05747318e-03 -9.66996168e-03 9 8.59445301e-01 -5.87071253e-01 2.27208377e-01 | 8.59445301e-01 -5.87071253e-01 2.27208377e-01 10 3.27351903e-01 1.51969941e-01 2.76829641e-01 | 3.27351903e-01 1.51969941e-01 2.76829641e-01 11 -3.26090044e-01 -1.66929953e-01 -2.78521661e-01 | -3.26090044e-01 -1.66929953e-01 -2.78521661e-01 12 -8.57365144e-01 5.86290167e-01 -2.21291303e-01 | -8.57365144e-01 5.86290167e-01 -2.21291303e-01 13 -2.68514467e-03 3.97648083e-03 1.85590179e-03 | -2.68514467e-03 3.97648083e-03 1.85590179e-03 14 -6.39531517e+00 5.62307245e+00 6.61006782e-02 | -6.39531517e+00 5.62307245e+00 6.61006782e-02 15 9.03965643e-01 -3.35748582e-01 4.44422184e-01 | 9.03965643e-01 -3.35748582e-01 4.44422184e-01 16 -2.64152676e-02 -5.07620980e-02 -9.65609783e-03 | -2.64152676e-02 -5.07620980e-02 -9.65609783e-03 17 2.25389608e+00 4.50874618e+00 -3.86270740e+00 | 2.25389608e+00 4.50874618e+00 -3.86270740e+00 18 -2.24657607e+00 -4.47895408e+00 3.87363377e+00 | -2.24657607e+00 -4.47895408e+00 3.87363377e+00 19 2.79569961e-02 1.21751699e-02 1.37695355e-02 | 2.79569961e-02 1.21751699e-02 1.37695355e-02 20 3.08063106e-02 -7.47355252e-02 -5.08868155e-02 | 3.08063106e-02 -7.47355252e-02 -5.08868155e-02 21 1.16018724e-01 1.49679691e+00 1.56632625e+00 | 1.16018724e-01 1.49679691e+00 1.56632625e+00 22 -4.32164349e-03 -2.38221463e-03 -8.60071907e-03 | -4.32164349e-03 -2.38221463e-03 -8.60071907e-03 23 -3.54030067e-02 7.81450588e-03 -1.98974578e-02 | -3.54030067e-02 7.81450588e-03 -1.98974578e-02 24 -3.02920226e-02 -3.87738982e-02 -1.77115631e-02 | -3.02920226e-02 -3.87738982e-02 -1.77115631e-02 25 -3.46303681e+00 3.01300378e+00 6.32329025e+00 | -3.46303681e+00 3.01300378e+00 6.32329025e+00 26 7.74155494e-03 -8.46806730e-03 -4.65565986e-02 | 7.74155494e-03 -8.46806730e-03 -4.65565986e-02 27 1.03505577e-03 2.51941212e-02 2.36001941e-02 | 1.03505577e-03 2.51941212e-02 2.36001941e-02 28 3.87901725e-03 -3.81198978e-02 3.86311305e-02 | 3.87901725e-03 -3.81198978e-02 3.86311305e-02 29 1.22822612e-02 1.35083607e-02 9.52074777e-03 | 1.22822612e-02 1.35083607e-02 9.52074777e-03 30 3.44550637e+00 -2.95826714e+00 -6.30883167e+00 | 3.44550637e+00 -2.95826714e+00 -6.30883167e+00 31 -3.23618685e-03 -8.74207627e-03 -2.09023876e-03 | -3.23618685e-03 -8.74207627e-03 -2.09023876e-03 32 5.71526473e-03 4.74315053e-03 -3.68766991e-04 | 5.71526473e-03 4.74315053e-03 -3.68766991e-04 33 8.09487123e-01 -1.29663592e+00 1.15114518e+00 | 8.09487123e-01 -1.29663592e+00 1.15114518e+00 34 7.47750790e-02 -3.42853256e-02 -7.34132660e-02 | 7.47750790e-02 -3.42853256e-02 -7.34132660e-02 35 -7.38987851e-04 3.86603502e-03 -1.59967416e-03 | -7.38987851e-04 3.86603502e-03 -1.59967416e-03 36 -8.52501803e-01 1.30646152e+00 -1.10138487e+00 | -8.52501803e-01 1.30646152e+00 -1.10138487e+00 37 2.72850965e+00 1.73156020e+00 -6.73277483e+00 | 2.72850965e+00 1.73156020e+00 -6.73277483e+00 38 1.12051051e-02 -4.87659768e-02 -4.52664006e-02 | 1.12051051e-02 -4.87659768e-02 -4.52664006e-02 39 1.35201907e-02 2.75510098e-02 2.15354560e-02 | 1.35201907e-02 2.75510098e-02 2.15354560e-02 40 -4.23579902e+00 2.50073659e+00 -4.51853335e+00 | -4.23579902e+00 2.50073659e+00 -4.51853335e+00 41 -1.29235900e-01 1.69333576e-01 1.13422075e-01 | -1.29235900e-01 1.69333576e-01 1.13422075e-01 42 -5.73789866e-01 7.10625005e-01 -1.49883661e-01 | -5.73789866e-01 7.10625005e-01 -1.49883661e-01 43 -3.36150811e-01 -3.80635831e-01 -3.00242666e-01 | -3.36150811e-01 -3.80635831e-01 -3.00242666e-01 44 -2.30216273e-02 -1.14549512e-02 -9.73181571e-03 | -2.30216273e-02 -1.14549512e-02 -9.73181571e-03 45 8.22903431e-03 2.15205237e-02 6.09805912e-04 | 8.22903431e-03 2.15205237e-02 6.09805912e-04 46 -2.58994696e+00 -1.89873567e+00 6.62147634e+00 | -2.58994696e+00 -1.89873567e+00 6.62147634e+00 47 -4.30514064e-03 -9.04009429e-03 3.96536783e-04 | -4.30514064e-03 -9.04009429e-03 3.96536783e-04 48 -5.81987776e-02 -4.54855352e-02 1.47125610e-02 | -5.81987776e-02 -4.54855352e-02 1.47125610e-02 49 1.31612430e-02 4.58646326e-02 -1.49758291e-02 | 1.31612430e-02 4.58646326e-02 -1.49758291e-02 50 6.94384179e-01 -1.72089229e+00 -1.16846710e+00 | 6.94384179e-01 -1.72089229e+00 -1.16846710e+00 51 -1.18884479e-02 2.41942730e-02 4.98658233e-03 | -1.18884479e-02 2.41942730e-02 4.98658233e-03 52 2.07567591e-02 -6.37734620e-03 -9.50908373e-03 | 2.07567591e-02 -6.37734620e-03 -9.50908373e-03 53 2.40820940e-03 5.22973180e-03 4.25681121e-03 | 2.40820940e-03 5.22973180e-03 4.25681121e-03 54 7.63752979e-01 8.88311853e-01 1.80159243e+00 | 7.63752979e-01 8.88311853e-01 1.80159243e+00 55 -7.57797042e-01 -8.75776741e-01 -1.79050914e+00 | -7.57797042e-01 -8.75776741e-01 -1.79050914e+00 56 -7.74893651e-01 1.96434601e-01 -3.86169694e-01 | -7.74893651e-01 1.96434601e-01 -3.86169694e-01 57 -1.65101628e+00 1.10673242e+00 1.58153201e+00 | -1.65101628e+00 1.10673242e+00 1.58153201e+00 58 -1.37040330e+00 8.66206359e-02 9.92509270e-01 | -1.37040330e+00 8.66206359e-02 9.92509270e-01 59 2.41858503e-03 5.75352525e-03 4.73412969e-03 | 2.41858503e-03 5.75352525e-03 4.73412969e-03 60 -2.66674736e-02 -2.71557444e-02 -1.30112714e-02 | -2.66674736e-02 -2.71557444e-02 -1.30112714e-02 61 3.33992307e-02 1.13560230e-02 3.02287739e-02 | 3.33992307e-02 1.13560230e-02 3.02287739e-02 62 2.99779404e+00 -1.20283194e+00 -2.59209455e+00 | 2.99779404e+00 -1.20283194e+00 -2.59209455e+00 63 2.17258493e-02 5.63624097e-03 1.58297516e-02 | 2.17258493e-02 5.63624097e-03 1.58297516e-02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = N (Configuration in file "config-N.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [16, 12, 60, 41, 53, 52, 19, 26, 45, 54, 51, 50, 1, 49, 29, 39, 0, 36, 59, 6, 44, 24, 37, 28, 21, 43, 7, 30, 23, 14, 27, 42, 56, 38, 62, 63, 17, 22, 33, 15, 46, 3, 31, 25, 20, 8, 40, 55, 57, 13, 11, 10, 5, 4, 9, 47, 32, 48, 61, 18, 2, 58, 34, 35] 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)) = -96.62175843779679 V(r_1,...,r_N) = -96.62175843782003 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 3.61069235e+00 -4.75755593e-01 1.08885099e+00 | 3.61069235e+00 -4.75755593e-01 1.08885099e+00 1 -4.19798120e+00 1.57497955e+00 1.79775880e+00 | -4.19798120e+00 1.57497955e+00 1.79775880e+00 2 1.19741164e+00 1.60601474e+00 1.43544095e+00 | 1.19741164e+00 1.60601474e+00 1.43544095e+00 3 -2.51311011e+00 -1.92392996e+00 -1.47071377e+00 | -2.51311011e+00 -1.92392996e+00 -1.47071377e+00 4 -2.65580093e+00 -2.36165319e+00 -3.43799762e+00 | -2.65580093e+00 -2.36165319e+00 -3.43799762e+00 5 2.05078206e+00 -9.54772489e-01 -1.97858849e+00 | 2.05078206e+00 -9.54772489e-01 -1.97858849e+00 6 2.22816427e+00 3.37304365e-01 9.47752297e-02 | 2.22816427e+00 3.37304365e-01 9.47752297e-02 7 8.54359839e-01 3.38602195e+00 -2.57577522e-01 | 8.54359839e-01 3.38602195e+00 -2.57577522e-01 8 -3.15788706e-01 1.73701270e+00 2.41062757e+00 | -3.15788706e-01 1.73701270e+00 2.41062757e+00 9 -4.03429482e-01 -8.36511443e-01 1.97336952e-01 | -4.03429482e-01 -8.36511443e-01 1.97336952e-01 10 -1.82131713e-02 1.95803149e+00 2.05448864e+00 | -1.82131713e-02 1.95803149e+00 2.05448864e+00 11 -9.57803994e-01 -3.99490396e-01 -1.71038213e-01 | -9.57803994e-01 -3.99490396e-01 -1.71038213e-01 12 1.65352134e-01 1.34658501e-01 7.90891803e-02 | 1.65352134e-01 1.34658501e-01 7.90891803e-02 13 -1.26658849e+01 3.87295996e-01 6.95116168e+00 | -1.26658849e+01 3.87295996e-01 6.95116168e+00 14 2.15181725e+00 -9.68116056e-01 -2.40447046e+00 | 2.15181725e+00 -9.68116056e-01 -2.40447046e+00 15 2.32199478e+00 2.03393638e+00 -2.70811700e+00 | 2.32199478e+00 2.03393638e+00 -2.70811700e+00 16 -2.47870938e-01 -1.77668227e-02 -1.64952467e-01 | -2.47870938e-01 -1.77668227e-02 -1.64952467e-01 17 5.24496249e+00 -1.46230729e+01 2.94095137e+00 | 5.24496249e+00 -1.46230729e+01 2.94095137e+00 18 -8.75128968e-01 -1.28359430e+00 3.33335392e+00 | -8.75128968e-01 -1.28359430e+00 3.33335392e+00 19 -1.13041935e+00 -9.23504971e-01 6.25326642e-01 | -1.13041935e+00 -9.23504971e-01 6.25326642e-01 20 -5.71408295e+00 1.66254837e+01 -5.64081209e+00 | -5.71408295e+00 1.66254837e+01 -5.64081209e+00 21 6.04261089e+00 6.59441043e+00 -6.19590272e+00 | 6.04261089e+00 6.59441043e+00 -6.19590272e+00 22 5.85420701e+00 7.55795530e+00 2.47604325e+00 | 5.85420701e+00 7.55795530e+00 2.47604325e+00 23 -4.93768642e+00 -8.07706103e+00 -2.91405531e+00 | -4.93768642e+00 -8.07706103e+00 -2.91405531e+00 24 6.07018296e-01 1.35783508e+00 2.74264644e+00 | 6.07018296e-01 1.35783508e+00 2.74264644e+00 25 1.52303641e+01 5.23189889e+00 -1.20165344e+01 | 1.52303641e+01 5.23189889e+00 -1.20165344e+01 26 -1.60957526e+01 -7.08097524e+00 1.09430059e+01 | -1.60957526e+01 -7.08097524e+00 1.09430059e+01 27 -8.94254441e-03 1.08802693e-02 -1.84600737e-02 | -8.94254441e-03 1.08802693e-02 -1.84600737e-02 28 -7.33718578e-01 -3.41791731e+00 6.11664371e-01 | -7.33718578e-01 -3.41791731e+00 6.11664371e-01 29 -1.92845321e+00 1.97188636e+00 2.34182071e+00 | -1.92845321e+00 1.97188636e+00 2.34182071e+00 30 -2.68489968e+00 -5.56308573e+00 9.50891229e+00 | -2.68489968e+00 -5.56308573e+00 9.50891229e+00 31 -9.13469039e-01 -1.51159925e+00 -1.85720935e+00 | -9.13469039e-01 -1.51159925e+00 -1.85720935e+00 32 -2.80495483e-01 2.57850776e+00 1.25376504e+00 | -2.80495483e-01 2.57850776e+00 1.25376504e+00 33 -3.15957742e+00 -1.80171640e-01 -6.61887818e-01 | -3.15957742e+00 -1.80171640e-01 -6.61887818e-01 34 3.73687435e-01 -5.67443769e+00 1.56892978e-01 | 3.73687435e-01 -5.67443769e+00 1.56892978e-01 35 -1.49347635e+00 -2.47601569e+00 1.95824650e+00 | -1.49347635e+00 -2.47601569e+00 1.95824650e+00 36 2.09017064e-01 1.96665514e+00 -5.30501405e-01 | 2.09017064e-01 1.96665514e+00 -5.30501405e-01 37 2.41664935e+00 -8.34602507e-01 -2.01660306e+00 | 2.41664935e+00 -8.34602507e-01 -2.01660306e+00 38 1.62512860e+00 -3.38437490e+00 3.37913481e-03 | 1.62512860e+00 -3.38437490e+00 3.37913481e-03 39 2.27253985e+00 -3.56004546e-01 -2.44827181e+00 | 2.27253985e+00 -3.56004546e-01 -2.44827181e+00 40 -8.81785758e-01 2.43507885e+00 7.84811961e-01 | -8.81785758e-01 2.43507885e+00 7.84811961e-01 41 3.11861752e+00 5.64594947e-01 -8.06352522e-01 | 3.11861752e+00 5.64594947e-01 -8.06352522e-01 42 1.00055444e+01 -1.79774297e+00 -5.96012523e+00 | 1.00055444e+01 -1.79774297e+00 -5.96012523e+00 43 -1.05951876e-01 4.39171888e-01 2.73691192e-01 | -1.05951876e-01 4.39171888e-01 2.73691192e-01 44 7.08191596e+00 6.89093974e+00 4.21777621e+00 | 7.08191596e+00 6.89093974e+00 4.21777621e+00 45 -7.08331275e+00 -6.88938422e+00 -4.20102947e+00 | -7.08331275e+00 -6.88938422e+00 -4.20102947e+00 46 -3.86971375e+00 3.38983592e+00 1.88256299e+00 | -3.86971375e+00 3.38983592e+00 1.88256299e+00 47 1.23013414e+00 1.20971319e+00 -4.62097785e-01 | 1.23013414e+00 1.20971319e+00 -4.62097785e-01 48 2.90690289e-01 3.08388454e+00 7.73338514e-01 | 2.90690289e-01 3.08388454e+00 7.73338514e-01 49 -1.53008900e+00 -2.79540175e+00 -8.08061186e-01 | -1.53008900e+00 -2.79540175e+00 -8.08061186e-01 50 1.39934276e+00 3.20746538e+00 -1.16152093e-01 | 1.39934276e+00 3.20746538e+00 -1.16152093e-01 51 -1.66963725e+00 -1.90063364e+00 -3.09670936e-02 | -1.66963725e+00 -1.90063364e+00 -3.09670936e-02 52 3.05205610e-01 5.27478997e-01 1.43198599e+00 | 3.05205610e-01 5.27478997e-01 1.43198599e+00 53 1.78416620e+00 1.10810098e+00 -3.10345942e+00 | 1.78416620e+00 1.10810098e+00 -3.10345942e+00 54 1.69056648e+00 2.02980049e+00 8.06229009e-01 | 1.69056648e+00 2.02980049e+00 8.06229009e-01 55 -2.19730587e+00 -2.49647133e+00 -9.92866729e-01 | -2.19730587e+00 -2.49647133e+00 -9.92866729e-01 56 2.59704089e+00 2.27207639e-01 -1.27077809e+00 | 2.59704089e+00 2.27207639e-01 -1.27077809e+00 57 -2.60752259e+00 1.16388391e+00 1.62626475e+00 | -2.60752259e+00 1.16388391e+00 1.62626475e+00 58 9.53394900e-01 5.53281582e-01 -1.75205341e-01 | 9.53394900e-01 5.53281582e-01 -1.75205341e-01 59 1.05974673e-01 -1.89187455e+00 -1.71290616e+00 | 1.05974673e-01 -1.89187455e+00 -1.71290616e+00 60 2.38797357e-01 -8.55677252e-01 8.90688567e-01 | 2.38797357e-01 -8.55677252e-01 8.90688567e-01 61 -2.42147623e+00 -1.12824922e+00 -1.78812227e+00 | -2.42147623e+00 -1.12824922e+00 -1.78812227e+00 62 9.59623659e-01 -7.18383762e-01 1.10100600e+00 | 9.59623659e-01 -7.18383762e-01 1.10100600e+00 63 8.10067540e-02 -8.29742426e-02 -4.72076808e-01 | 8.10067540e-02 -8.29742426e-02 -4.72076808e-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") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [26, 13, 36, 49, 16, 12, 23, 48, 15, 59, 39, 56, 5, 1, 31, 8, 4, 38, 47, 20, 19, 34, 43, 6, 55, 52, 0, 33, 35, 58, 50, 14, 44, 27, 21, 28, 2, 63, 17, 10, 42, 62, 40, 22, 32, 51, 53, 18, 7, 3, 30, 45, 25, 46, 60, 24, 11, 61, 29, 9, 54, 57, 41, 37] 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)) = -48.686619051611025 V(r_1,...,r_N) = -48.68661905163002 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 -2.01207017e-01 -9.09320242e-02 -1.99597648e-01 | -2.01207017e-01 -9.09320242e-02 -1.99597648e-01 1 5.25695783e+00 -7.38649602e+00 8.64633245e+00 | 5.25695783e+00 -7.38649602e+00 8.64633245e+00 2 8.93093561e-01 1.56188777e+00 2.09529118e+00 | 8.93093561e-01 1.56188777e+00 2.09529118e+00 3 3.10747713e+00 -1.79554500e+00 -4.90410072e+00 | 3.10747713e+00 -1.79554500e+00 -4.90410072e+00 4 -5.23951326e+00 7.02088457e+00 -8.55089282e+00 | -5.23951326e+00 7.02088457e+00 -8.55089282e+00 5 -6.92939781e-01 1.78110531e+00 1.41270551e+00 | -6.92939781e-01 1.78110531e+00 1.41270551e+00 6 -2.54570985e-01 -4.84804732e-02 5.49100217e-02 | -2.54570985e-01 -4.84804732e-02 5.49100217e-02 7 -1.25323019e+00 -1.49065994e+00 8.73497762e-01 | -1.25323019e+00 -1.49065994e+00 8.73497762e-01 8 9.90781629e-01 2.86639522e+00 2.52425337e+00 | 9.90781629e-01 2.86639522e+00 2.52425337e+00 9 -1.93089242e+00 -2.02223015e+00 -1.72967123e+00 | -1.93089242e+00 -2.02223015e+00 -1.72967123e+00 10 1.33051480e+00 1.75105082e+00 2.06866965e+00 | 1.33051480e+00 1.75105082e+00 2.06866965e+00 11 -9.78163553e-01 -1.79688629e+00 -2.23031504e+00 | -9.78163553e-01 -1.79688629e+00 -2.23031504e+00 12 4.89156261e-02 -1.59628834e-01 -1.27428026e-01 | 4.89156261e-02 -1.59628834e-01 -1.27428026e-01 13 -1.65670855e+00 3.06852078e+00 2.18375442e-01 | -1.65670855e+00 3.06852078e+00 2.18375442e-01 14 -1.48883280e+00 2.42303818e+00 -1.19386258e+00 | -1.48883280e+00 2.42303818e+00 -1.19386258e+00 15 1.59309532e+00 -2.09061766e+00 6.90500730e-01 | 1.59309532e+00 -2.09061766e+00 6.90500730e-01 16 -1.17803885e-01 -1.01619614e-01 -1.69301775e-01 | -1.17803885e-01 -1.01619614e-01 -1.69301775e-01 17 1.81810354e+00 1.82959453e+00 -2.26587520e-01 | 1.81810354e+00 1.82959453e+00 -2.26587520e-01 18 -1.19804899e+00 9.20915317e-01 3.69686221e+00 | -1.19804899e+00 9.20915317e-01 3.69686221e+00 19 4.30162162e-01 -3.00350966e+00 -1.39443291e+00 | 4.30162162e-01 -3.00350966e+00 -1.39443291e+00 20 7.25399109e-01 1.84185901e+00 -1.06165617e+00 | 7.25399109e-01 1.84185901e+00 -1.06165617e+00 21 -1.57989966e-01 -2.75218671e+00 1.38931521e+00 | -1.57989966e-01 -2.75218671e+00 1.38931521e+00 22 2.37095551e+00 3.35590688e+00 2.01541354e+00 | 2.37095551e+00 3.35590688e+00 2.01541354e+00 23 -1.31707897e+00 -4.65612093e+00 -2.74361517e+00 | -1.31707897e+00 -4.65612093e+00 -2.74361517e+00 24 -8.42610483e-01 -3.01367977e+00 3.03397730e+00 | -8.42610483e-01 -3.01367977e+00 3.03397730e+00 25 1.69371221e+00 -1.59397722e+00 1.94385887e+00 | 1.69371221e+00 -1.59397722e+00 1.94385887e+00 26 5.44444545e-01 1.80564723e+00 1.80373903e+00 | 5.44444545e-01 1.80564723e+00 1.80373903e+00 27 -8.05959556e-01 -1.90710227e+00 -1.84602590e+00 | -8.05959556e-01 -1.90710227e+00 -1.84602590e+00 28 -2.02363467e+00 3.20557031e+00 -1.04911278e+00 | -2.02363467e+00 3.20557031e+00 -1.04911278e+00 29 -1.30469150e+00 1.03540415e+00 1.22106316e-01 | -1.30469150e+00 1.03540415e+00 1.22106316e-01 30 1.48718489e-01 -3.98879532e-01 -5.38093936e-01 | 1.48718489e-01 -3.98879532e-01 -5.38093936e-01 31 1.07428041e+00 -1.72091278e+00 2.66329607e+00 | 1.07428041e+00 -1.72091278e+00 2.66329607e+00 32 2.27100939e+00 1.13013000e+00 2.70841236e+00 | 2.27100939e+00 1.13013000e+00 2.70841236e+00 33 1.13617277e+00 -3.17176556e+00 -1.02358502e+00 | 1.13617277e+00 -3.17176556e+00 -1.02358502e+00 34 2.39204036e-01 -2.02134976e+00 -1.59200068e+00 | 2.39204036e-01 -2.02134976e+00 -1.59200068e+00 35 3.15291533e-01 3.12202267e-01 7.62656510e-02 | 3.15291533e-01 3.12202267e-01 7.62656510e-02 36 -3.46630715e+00 1.62717436e+00 -1.93863122e+00 | -3.46630715e+00 1.62717436e+00 -1.93863122e+00 37 1.42546098e-01 1.49563207e-01 1.95040364e-01 | 1.42546098e-01 1.49563207e-01 1.95040364e-01 38 1.97576092e+00 1.34344823e+00 3.04718537e+00 | 1.97576092e+00 1.34344823e+00 3.04718537e+00 39 -2.11177508e+00 -1.16508513e+00 -2.88231253e+00 | -2.11177508e+00 -1.16508513e+00 -2.88231253e+00 40 1.22341239e-01 -4.14307446e-01 1.78297347e-02 | 1.22341239e-01 -4.14307446e-01 1.78297347e-02 41 -1.99657471e+00 2.06852444e+00 2.29268279e+00 | -1.99657471e+00 2.06852444e+00 2.29268279e+00 42 -1.07717204e-01 -1.55713703e+00 -1.75009917e+00 | -1.07717204e-01 -1.55713703e+00 -1.75009917e+00 43 -1.43797178e+00 2.13252225e+00 1.29635674e+00 | -1.43797178e+00 2.13252225e+00 1.29635674e+00 44 2.95757670e+00 2.04262554e+00 3.31724756e+00 | 2.95757670e+00 2.04262554e+00 3.31724756e+00 45 -2.75110375e+00 -2.22426463e+00 -3.14878704e+00 | -2.75110375e+00 -2.22426463e+00 -3.14878704e+00 46 1.03337294e+01 3.52799442e+00 5.56440091e-01 | 1.03337294e+01 3.52799442e+00 5.56440091e-01 47 -8.96319676e+00 -5.93488512e+00 -1.92032875e+00 | -8.96319676e+00 -5.93488512e+00 -1.92032875e+00 48 -2.98735872e-01 -1.15429809e-01 -1.01019223e-01 | -2.98735872e-01 -1.15429809e-01 -1.01019223e-01 49 7.63823325e+00 -1.15889357e+01 3.32902490e+00 | 7.63823325e+00 -1.15889357e+01 3.32902490e+00 50 -5.77463374e-01 7.81968395e-01 -4.99905652e-01 | -5.77463374e-01 7.81968395e-01 -4.99905652e-01 51 1.60391942e+00 -2.95339604e+00 9.46784498e-01 | 1.60391942e+00 -2.95339604e+00 9.46784498e-01 52 -8.12958332e+00 1.18600829e+01 -2.68338169e+00 | -8.12958332e+00 1.18600829e+01 -2.68338169e+00 53 -1.09901525e-01 -1.30590692e-01 3.77071876e-01 | -1.09901525e-01 -1.30590692e-01 3.77071876e-01 54 7.69408455e-01 4.71525140e-01 -2.12288439e-01 | 7.69408455e-01 4.71525140e-01 -2.12288439e-01 55 -4.06174627e-01 -5.22625758e-01 2.98605075e-02 | -4.06174627e-01 -5.22625758e-01 2.98605075e-02 56 -4.65914748e-01 3.13320100e+00 -1.97492043e+00 | -4.65914748e-01 3.13320100e+00 -1.97492043e+00 57 2.02879605e+00 -1.59468213e+00 6.88077626e-01 | 2.02879605e+00 -1.59468213e+00 6.88077626e-01 58 -3.80081138e-02 9.16661612e-01 -3.49548634e+00 | -3.80081138e-02 9.16661612e-01 -3.49548634e+00 59 1.87352535e-01 1.73320575e-01 1.30975624e-01 | 1.87352535e-01 1.73320575e-01 1.30975624e-01 60 2.71204271e+00 1.16840422e+00 -4.53300897e-01 | 2.71204271e+00 1.16840422e+00 -4.53300897e-01 61 -2.21728652e+00 -1.62219675e+00 -1.95002805e+00 | -2.21728652e+00 -1.62219675e+00 -1.95002805e+00 62 2.33378320e-01 6.56111907e+00 2.13230668e+00 | 2.33378320e-01 6.56111907e+00 2.13230668e+00 63 -2.15178363e+00 -2.82213130e+00 -2.80389767e+00 | -2.15178363e+00 -2.82213130e+00 -2.80389767e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = C H N O (Configuration in file "config-CHNO.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [37, 57, 9, 48, 41, 16, 32, 49, 20, 2, 44, 59, 54, 25, 21, 27, 5, 26, 22, 61, 8, 14, 18, 40, 42, 13, 17, 15, 34, 43, 62, 53, 6, 35, 28, 33, 52, 0, 50, 45, 23, 4, 24, 29, 10, 39, 63, 60, 3, 7, 38, 56, 36, 31, 12, 58, 51, 1, 55, 11, 47, 19, 30, 46] 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)) = -85.27339441130823 V(r_1,...,r_N) = -85.27339441129351 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 9.00251097e-03 5.94929807e-02 -9.37687573e-03 | 9.00251242e-03 5.94929825e-02 -9.37687514e-03 ERR 1 9.61840303e-01 -2.22473268e+00 1.57541808e-01 | 9.61840299e-01 -2.22473269e+00 1.57541805e-01 ERR 2 6.31487622e+00 9.48057423e+00 8.75811364e+00 | 6.31487622e+00 9.48057423e+00 8.75811363e+00 3 -4.68186236e+00 -1.12810566e+01 -6.80170108e+00 | -4.68186236e+00 -1.12810566e+01 -6.80170107e+00 4 -8.49477833e-01 2.11163497e+00 -3.36944954e-01 | -8.49477829e-01 2.11163497e+00 -3.36944951e-01 5 2.60610313e+00 3.61469306e+00 -3.04352558e+00 | 2.60610313e+00 3.61469305e+00 -3.04352558e+00 6 4.39344778e+00 4.93943098e+00 2.80513003e+00 | 4.39344778e+00 4.93943098e+00 2.80513003e+00 7 -4.71484189e+00 -4.46725165e+00 -2.60044620e+00 | -4.71484189e+00 -4.46725165e+00 -2.60044620e+00 8 2.96082793e+00 5.09908025e+00 4.43594476e+00 | 2.96082793e+00 5.09908025e+00 4.43594476e+00 9 -4.52374657e+00 -1.72700083e+00 -5.06895326e-01 | -4.52374657e+00 -1.72700083e+00 -5.06895326e-01 10 -1.14257305e+00 -1.50241099e+00 6.06962071e-01 | -1.14257305e+00 -1.50241099e+00 6.06962074e-01 11 -3.15985826e+00 4.96820460e+00 1.51967201e+00 | -3.15985826e+00 4.96820460e+00 1.51967201e+00 12 8.86382392e-01 1.67308422e+00 -5.33828898e-02 | 8.86382392e-01 1.67308422e+00 -5.33828903e-02 13 -1.08908063e+00 -1.34671776e+00 -5.98415940e-01 | -1.08908063e+00 -1.34671776e+00 -5.98415940e-01 14 -3.47199284e-01 -3.78511661e+00 -2.15666497e+00 | -3.47199282e-01 -3.78511661e+00 -2.15666497e+00 15 8.21659317e-01 -1.30170337e+00 1.36294109e+00 | 8.21659308e-01 -1.30170336e+00 1.36294109e+00 ERR 16 4.98458654e+00 3.90068364e+00 2.23876197e+00 | 4.98458654e+00 3.90068364e+00 2.23876196e+00 17 -1.56405066e+00 -1.84830680e+00 -3.03942715e+00 | -1.56405066e+00 -1.84830680e+00 -3.03942715e+00 18 -3.08694934e+00 -1.53030911e+00 1.52105406e+00 | -3.08694934e+00 -1.53030911e+00 1.52105406e+00 19 1.12187896e+00 -1.78132858e+00 1.51177556e+00 | 1.12187896e+00 -1.78132858e+00 1.51177556e+00 20 -2.35105837e-01 6.47313740e-02 -3.47023177e-01 | -2.35105841e-01 6.47313765e-02 -3.47023182e-01 ERR 21 -3.44271361e+00 -6.69445254e+00 7.59247245e+00 | -3.44271361e+00 -6.69445254e+00 7.59247245e+00 22 1.70521361e-01 -8.61963895e-01 7.33436581e-01 | 1.70521363e-01 -8.61963897e-01 7.33436582e-01 ERR 23 3.47217803e+00 -1.69138255e+00 2.53715801e-01 | 3.47217803e+00 -1.69138255e+00 2.53715802e-01 24 -6.18512847e-02 5.48670624e-02 -5.35953309e-02 | -6.18512834e-02 5.48670627e-02 -5.35953348e-02 ERR 25 5.89158557e+00 -7.67048901e+00 3.84808724e+00 | 5.89158557e+00 -7.67048901e+00 3.84808724e+00 26 2.87956496e+00 -1.30512616e-01 1.91344414e+00 | 2.87956496e+00 -1.30512615e-01 1.91344414e+00 27 -2.91405304e+00 -8.00353267e-02 -1.76175972e+00 | -2.91405304e+00 -8.00353280e-02 -1.76175972e+00 ERR 28 -2.64765886e+00 3.54393428e+00 -4.51085316e+00 | -2.64765886e+00 3.54393428e+00 -4.51085316e+00 29 -2.91997549e+00 9.71521398e-01 1.10516566e+00 | -2.91997548e+00 9.71521399e-01 1.10516566e+00 30 2.56569307e+00 8.67291518e+00 -9.08152073e+00 | 2.56569308e+00 8.67291519e+00 -9.08152073e+00 31 1.82462772e-01 -3.22466186e+00 3.02373964e+00 | 1.82462769e-01 -3.22466187e+00 3.02373964e+00 ERR 32 2.06933777e-01 5.61325228e-01 4.42608796e-01 | 2.06933776e-01 5.61325228e-01 4.42608796e-01 33 -7.63678424e+00 1.13202903e+01 1.68349332e+00 | -7.63678424e+00 1.13202903e+01 1.68349332e+00 34 -3.38655620e-01 -8.38781857e-01 1.76976908e+00 | -3.38655622e-01 -8.38781860e-01 1.76976908e+00 35 4.01006701e+00 3.97817241e+00 -8.40653231e+00 | 4.01006701e+00 3.97817241e+00 -8.40653231e+00 36 -1.01669117e-01 8.08333837e-01 1.58469150e-01 | -1.01669117e-01 8.08333839e-01 1.58469149e-01 37 1.25338813e+00 1.34591820e+00 -1.62098888e+00 | 1.25338813e+00 1.34591820e+00 -1.62098888e+00 38 9.26908258e+00 -1.18555895e+01 -3.33093340e+00 | 9.26908258e+00 -1.18555895e+01 -3.33093340e+00 39 -3.73710699e+00 -9.37599793e-02 8.62447752e-01 | -3.73710699e+00 -9.37599795e-02 8.62447757e-01 40 9.69964146e-01 1.40761661e+00 1.10122787e+00 | 9.69964146e-01 1.40761661e+00 1.10122787e+00 41 -4.60266506e+00 1.89794657e+00 1.31946508e+00 | -4.60266507e+00 1.89794657e+00 1.31946508e+00 42 3.90311967e+00 4.09869517e+00 -7.56922213e-01 | 3.90311967e+00 4.09869517e+00 -7.56922212e-01 43 -5.80184529e+00 -3.01319344e+00 -1.56804255e+00 | -5.80184529e+00 -3.01319344e+00 -1.56804255e+00 44 2.30695556e-01 3.49730290e+00 1.29376979e+00 | 2.30695557e-01 3.49730290e+00 1.29376979e+00 45 -2.52730863e-01 -3.45840738e+00 -1.33122822e+00 | -2.52730863e-01 -3.45840738e+00 -1.33122822e+00 46 1.92709618e+00 -4.27835498e+00 -7.11798434e-01 | 1.92709618e+00 -4.27835499e+00 -7.11798426e-01 ERR 47 2.45594747e+00 2.34705551e+00 -5.94285031e+00 | 2.45594747e+00 2.34705551e+00 -5.94285031e+00 48 3.32309786e-01 5.10368221e-01 -6.39710209e-01 | 3.32309787e-01 5.10368221e-01 -6.39710209e-01 49 -4.40551273e+00 3.49448229e+00 2.70091559e+00 | -4.40551273e+00 3.49448229e+00 2.70091560e+00 50 -3.15349414e+00 3.41306753e+00 2.63212120e+00 | -3.15349414e+00 3.41306753e+00 2.63212120e+00 51 -1.26542150e-01 -2.25202871e+00 -3.40403193e+00 | -1.26542151e-01 -2.25202871e+00 -3.40403193e+00 ERR 52 2.42896159e+00 -1.92947054e+00 -3.18340591e-02 | 2.42896160e+00 -1.92947054e+00 -3.18340672e-02 ERR 53 1.22341937e+00 2.47882906e+00 -1.93962734e+00 | 1.22341937e+00 2.47882906e+00 -1.93962735e+00 54 3.64014428e+00 -8.85128787e-01 -1.84986755e+00 | 3.64014428e+00 -8.85128788e-01 -1.84986755e+00 55 -3.55369739e-01 -1.51755739e+00 -1.57086009e+00 | -3.55369738e-01 -1.51755739e+00 -1.57086009e+00 56 -2.90750997e+00 -4.07513597e+00 7.17206335e+00 | -2.90750997e+00 -4.07513596e+00 7.17206335e+00 57 1.86822309e+00 2.49195228e+00 -3.50723208e+00 | 1.86822309e+00 2.49195229e+00 -3.50723208e+00 58 -5.32897364e-01 -2.97176555e-01 -2.46388148e-01 | -5.32897372e-01 -2.97176562e-01 -2.46388152e-01 ERR 59 -6.95997157e-03 2.60559552e-02 -7.88638125e-02 | -6.95997007e-03 2.60559562e-02 -7.88638108e-02 ERR 60 -2.60278179e+00 -2.43356250e+00 6.01268042e+00 | -2.60278179e+00 -2.43356249e+00 6.01268042e+00 61 6.82993869e-02 2.85445315e-02 1.23696100e-02 | 6.82993859e-02 2.85445309e-02 1.23696093e-02 ERR 62 -3.41621341e-02 -2.83225838e+00 1.25652407e+00 | -3.41621343e-02 -2.83225838e+00 1.25652407e+00 63 -3.25777229e-02 4.90339931e-02 3.33610407e-02 | -3.25777220e-02 4.90339934e-02 3.33610409e-02 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.