Model Extended KIM ID = === Verification check vc-permutation-symmetry start (2025-07-10 14:11:59) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Buckingham_PotashnikovBoyarchenkovNekrasov_2011_PuUO__SM_422015835006_000 Supported species : O Pu U 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 = [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)) = 9754.039102273993 V(r_1,...,r_N) = 9754.039102273988 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 -2.19547964e+01 -1.65455589e+01 -1.73446284e+01 | -2.19547964e+01 -1.65455589e+01 -1.73446284e+01 1 -2.26007074e+01 -2.85592585e+01 -1.66212970e+01 | -2.26007074e+01 -2.85592585e+01 -1.66212970e+01 2 -2.46625527e+01 -5.24761031e+01 -6.99532340e+01 | -2.46625527e+01 -5.24761031e+01 -6.99532340e+01 3 2.16698559e+01 5.12891637e+01 1.02398493e+01 | 2.16698559e+01 5.12891637e+01 1.02398493e+01 4 -1.02398645e+01 -3.37248234e+01 -1.11251199e+01 | -1.02398645e+01 -3.37248234e+01 -1.11251199e+01 5 -5.45174992e+00 -1.89439690e+01 -4.75420758e+00 | -5.45174992e+00 -1.89439690e+01 -4.75420758e+00 6 -3.07735869e+01 -8.41451133e+00 -8.01210921e+00 | -3.07735869e+01 -8.41451133e+00 -8.01210921e+00 7 -7.25030249e+01 1.22865475e+02 -7.60368538e+01 | -7.25030249e+01 1.22865475e+02 -7.60368538e+01 8 3.75913490e+00 -2.06670081e+01 -2.32852774e+01 | 3.75913490e+00 -2.06670081e+01 -2.32852774e+01 9 1.18931372e+01 -1.92912898e+01 -1.53399508e+01 | 1.18931372e+01 -1.92912898e+01 -1.53399508e+01 10 1.32175578e+01 -1.35930078e+01 -3.26829510e+01 | 1.32175578e+01 -1.35930078e+01 -3.26829510e+01 11 2.93114459e+01 6.36596102e+00 -1.31242313e+01 | 2.93114459e+01 6.36596102e+00 -1.31242313e+01 12 -3.76120697e+01 -9.97622562e+01 -4.79139195e+01 | -3.76120697e+01 -9.97622562e+01 -4.79139195e+01 13 1.06481324e+02 3.09896963e+01 1.23214176e+01 | 1.06481324e+02 3.09896963e+01 1.23214176e+01 14 -2.04721797e+01 -2.17318744e+01 -4.22138874e+01 | -2.04721797e+01 -2.17318744e+01 -4.22138874e+01 15 3.71225937e+01 2.16430673e+00 2.44858833e+01 | 3.71225937e+01 2.16430673e+00 2.44858833e+01 16 -3.17651595e+01 7.77158355e-01 -2.75196508e+01 | -3.17651595e+01 7.77158355e-01 -2.75196508e+01 17 -1.24623114e+01 8.58264243e+00 -1.20889891e+01 | -1.24623114e+01 8.58264243e+00 -1.20889891e+01 18 -9.00930229e+00 1.63502481e+01 -2.85993941e+01 | -9.00930229e+00 1.63502481e+01 -2.85993941e+01 19 -7.37865381e+01 7.05440057e+01 -6.57371583e+01 | -7.37865381e+01 7.05440057e+01 -6.57371583e+01 20 -5.49074669e+01 -1.71909797e+01 -3.75743285e+01 | -5.49074669e+01 -1.71909797e+01 -3.75743285e+01 21 4.87359357e+01 3.29424100e+01 1.71247316e+01 | 4.87359357e+01 3.29424100e+01 1.71247316e+01 22 -6.45770001e+01 -3.56810163e+01 -7.54654200e+01 | -6.45770001e+01 -3.56810163e+01 -7.54654200e+01 23 2.29422270e+01 8.29495984e+01 6.23875650e+01 | 2.29422270e+01 8.29495984e+01 6.23875650e+01 24 3.79328285e+00 3.55045589e+00 -3.22864311e+01 | 3.79328285e+00 3.55045589e+00 -3.22864311e+01 25 6.48895233e+00 1.29592733e+01 -2.81629950e+01 | 6.48895233e+00 1.29592733e+01 -2.81629950e+01 26 2.08271464e+00 1.29285633e+01 -2.99562055e+01 | 2.08271464e+00 1.29285633e+01 -2.99562055e+01 27 3.09581010e+01 2.10129861e+01 -4.13233666e+00 | 3.09581010e+01 2.10129861e+01 -4.13233666e+00 28 2.59389096e+01 -7.79743555e-01 -5.01876815e+00 | 2.59389096e+01 -7.79743555e-01 -5.01876815e+00 29 3.44156743e+01 8.45209550e+00 2.63610602e+00 | 3.44156743e+01 8.45209550e+00 2.63610602e+00 30 7.20628802e+01 -1.72053279e+01 3.19432731e+01 | 7.20628802e+01 -1.72053279e+01 3.19432731e+01 31 -9.59026779e+01 7.92672450e+01 -5.89656603e+01 | -9.59026779e+01 7.92672450e+01 -5.89656603e+01 32 -2.44798180e+01 -2.44887319e+01 -5.80482844e-01 | -2.44798180e+01 -2.44887319e+01 -5.80482844e-01 33 -1.94795685e+01 -1.82901344e+01 1.02722198e+01 | -1.94795685e+01 -1.82901344e+01 1.02722198e+01 34 3.67240118e+01 -1.36403818e+02 7.58758241e+01 | 3.67240118e+01 -1.36403818e+02 7.58758241e+01 35 -1.30658956e+01 -1.29016450e+02 6.58934309e+01 | -1.30658956e+01 -1.29016450e+02 6.58934309e+01 36 -1.17379138e+01 -2.72985888e+01 1.75878049e+01 | -1.17379138e+01 -2.72985888e+01 1.75878049e+01 37 -2.94710004e+00 -2.11944253e+01 2.76531787e+01 | -2.94710004e+00 -2.11944253e+01 2.76531787e+01 38 -3.61986122e+01 -1.31709591e+01 9.41937074e+00 | -3.61986122e+01 -1.31709591e+01 9.41937074e+00 39 -1.06752838e+01 2.39870094e-01 3.60516896e+01 | -1.06752838e+01 2.39870094e-01 3.60516896e+01 40 8.15857058e+00 -3.43710829e+01 8.66547244e+00 | 8.15857058e+00 -3.43710829e+01 8.66547244e+00 41 -2.01901397e+01 3.05703253e+01 -1.47603803e+01 | -2.01901397e+01 3.05703253e+01 -1.47603803e+01 42 -8.05232340e+00 -3.28678810e+00 -1.62837002e+00 | -8.05232340e+00 -3.28678810e+00 -1.62837002e+00 43 3.84940113e+01 1.79333130e+01 4.36858075e+01 | 3.84940113e+01 1.79333130e+01 4.36858075e+01 44 4.48405150e+01 -7.72600985e+01 3.97403922e+01 | 4.48405150e+01 -7.72600985e+01 3.97403922e+01 45 1.73177114e+01 -1.14608825e+01 1.98865878e+01 | 1.73177114e+01 -1.14608825e+01 1.98865878e+01 46 3.94527613e+00 -1.58926275e+01 2.31856375e+01 | 3.94527613e+00 -1.58926275e+01 2.31856375e+01 47 1.27435568e+01 -1.87510872e-01 3.31474040e+01 | 1.27435568e+01 -1.87510872e-01 3.31474040e+01 48 -3.52662558e+01 5.09607468e+00 2.85307658e+00 | -3.52662558e+01 5.09607468e+00 2.85307658e+00 49 -2.34905185e+01 1.15295700e+01 9.62827802e+00 | -2.34905185e+01 1.15295700e+01 9.62827802e+00 50 -4.35509476e+01 -1.03868503e+02 -6.36122619e+01 | -4.35509476e+01 -1.03868503e+02 -6.36122619e+01 51 3.25703152e+01 1.55935183e+02 7.69517359e+01 | 3.25703152e+01 1.55935183e+02 7.69517359e+01 52 -1.57757851e+01 1.06627421e+00 2.26343702e+01 | -1.57757851e+01 1.06627421e+00 2.26343702e+01 53 1.46298045e+00 1.60052801e+01 3.61374593e+01 | 1.46298045e+00 1.60052801e+01 3.61374593e+01 54 -2.80259220e+01 1.50773300e+01 1.53566182e+01 | -2.80259220e+01 1.50773300e+01 1.53566182e+01 55 -9.31583630e+00 2.14662353e+01 2.06250097e+01 | -9.31583630e+00 2.14662353e+01 2.06250097e+01 56 1.02571039e+01 1.23560661e+02 -4.61976917e+01 | 1.02571039e+01 1.23560661e+02 -4.61976917e+01 57 4.18373505e+01 -4.03255516e+01 -5.10237516e+01 | 4.18373505e+01 -4.03255516e+01 -5.10237516e+01 58 1.25129158e+02 -2.63720155e+01 5.82864646e+01 | 1.25129158e+02 -2.63720155e+01 5.82864646e+01 59 1.98531437e+01 1.93846785e+01 8.48088588e+00 | 1.98531437e+01 1.93846785e+01 8.48088588e+00 60 2.16475818e+01 3.85798181e+00 1.73444349e+01 | 2.16475818e+01 3.85798181e+00 1.73444349e+01 61 2.12249170e+01 6.73791213e+00 2.27322030e+01 | 2.12249170e+01 6.73791213e+00 2.27322030e+01 62 -2.28777721e+01 7.34081519e+01 7.89772992e+01 | -2.28777721e+01 7.34081519e+01 7.89772992e+01 63 6.73075004e+00 2.15947702e+01 1.95064613e+01 | 6.73075004e+00 2.15947702e+01 1.95064613e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Pu (Configuration in file "config-Pu.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [17, 55, 18, 42, 39, 60, 54, 58, 48, 62, 14, 49, 44, 53, 10, 27, 47, 0, 2, 52, 28, 57, 33, 35, 45, 30, 56, 15, 20, 61, 25, 36, 63, 22, 38, 23, 31, 46, 34, 4, 59, 51, 3, 50, 12, 24, 37, 16, 8, 11, 43, 41, 19, 13, 6, 1, 26, 21, 7, 40, 5, 29, 9, 32] 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)) = 38847.71389243493 V(r_1,...,r_N) = 38847.71389243487 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 -7.88495897e+01 -8.68842909e+01 -7.64488442e+01 | -7.88495897e+01 -8.68842909e+01 -7.64488442e+01 1 -7.86233015e+01 -5.55540139e+01 -6.97938444e+01 | -7.86233015e+01 -5.55540139e+01 -6.97938444e+01 2 -2.95993110e+01 -4.75770019e+01 -1.34214801e+02 | -2.95993110e+01 -4.75770019e+01 -1.34214801e+02 3 -3.10103421e+00 -2.44629686e+01 -9.77055035e+01 | -3.10103421e+00 -2.44629686e+01 -9.77055035e+01 4 -2.42189473e+01 -1.28106803e+02 -4.30283535e+01 | -2.42189473e+01 -1.28106803e+02 -4.30283535e+01 5 -2.09287140e+01 -1.27083779e+02 -5.15153519e+01 | -2.09287140e+01 -1.27083779e+02 -5.15153519e+01 6 -1.35110461e+02 -3.52602121e+01 -4.76833125e+01 | -1.35110461e+02 -3.52602121e+01 -4.76833125e+01 7 -1.04808488e+02 -1.01068681e+01 9.26932449e+00 | -1.04808488e+02 -1.01068681e+01 9.26932449e+00 8 1.19633767e+01 -8.47527824e+01 -9.29201424e+01 | 1.19633767e+01 -8.47527824e+01 -9.29201424e+01 9 4.67400285e+01 -7.01746194e+01 -6.36965540e+01 | 4.67400285e+01 -7.01746194e+01 -6.36965540e+01 10 5.71816416e+01 -4.26918826e+01 -1.14920156e+02 | 5.71816416e+01 -4.26918826e+01 -1.14920156e+02 11 1.23823050e+02 -1.32433602e+01 -8.38674226e+01 | 1.23823050e+02 -1.32433602e+01 -8.38674226e+01 12 7.32769131e+01 -1.18841155e+02 -3.71687091e+01 | 7.32769131e+01 -1.18841155e+02 -3.71687091e+01 13 1.07702560e+02 -7.29321989e+01 -1.21183680e+01 | 1.07702560e+02 -7.29321989e+01 -1.21183680e+01 14 3.56119421e+01 -6.54276131e+01 -5.66774869e+01 | 3.56119421e+01 -6.54276131e+01 -5.66774869e+01 15 5.47335719e+01 -2.06213590e+01 -1.22462450e+01 | 5.47335719e+01 -2.06213590e+01 -1.22462450e+01 16 -1.06661289e+02 -4.30871493e-01 -9.63752044e+01 | -1.06661289e+02 -4.30871493e-01 -9.63752044e+01 17 -7.88459620e+01 3.09152315e+01 -6.45681221e+01 | -7.88459620e+01 3.09152315e+01 -6.45681221e+01 18 -3.41279868e+01 9.98380337e+01 -1.31445827e+02 | -3.41279868e+01 9.98380337e+01 -1.31445827e+02 19 -5.10902288e+00 1.22214328e+02 -6.91009665e+01 | -5.10902288e+00 1.22214328e+02 -6.91009665e+01 20 -8.25982413e+01 3.04369247e+01 -3.87433873e+01 | -8.25982413e+01 3.04369247e+01 -3.87433873e+01 21 -2.02645839e+01 5.28344462e+01 -2.34084479e+01 | -2.02645839e+01 5.28344462e+01 -2.34084479e+01 22 -1.14328498e+02 7.87831229e+01 -3.82276384e+01 | -1.14328498e+02 7.87831229e+01 -3.82276384e+01 23 -8.19202588e+01 1.28653503e+02 -1.57562164e+01 | -8.19202588e+01 1.28653503e+02 -1.57562164e+01 24 8.59877716e+00 1.91450685e+01 -1.47245109e+02 | 8.59877716e+00 1.91450685e+01 -1.47245109e+02 25 5.23655597e+01 4.68767926e+01 -9.58594807e+01 | 5.23655597e+01 4.68767926e+01 -9.58594807e+01 26 8.03471232e+01 5.75994950e+01 -1.20052628e+02 | 8.03471232e+01 5.75994950e+01 -1.20052628e+02 27 7.95283894e+01 8.71768141e+01 -4.82349332e+01 | 7.95283894e+01 8.71768141e+01 -4.82349332e+01 28 8.13676824e+01 -1.91608674e+00 -3.87840988e+01 | 8.13676824e+01 -1.91608674e+00 -3.87840988e+01 29 1.28118008e+02 3.84406064e+01 -1.87808957e+01 | 1.28118008e+02 3.84406064e+01 -1.87808957e+01 30 1.03320447e+01 9.53516874e+01 -3.16031402e+01 | 1.03320447e+01 9.53516874e+01 -3.16031402e+01 31 4.07418074e+01 1.21508400e+02 -1.06322817e+01 | 4.07418074e+01 1.21508400e+02 -1.06322817e+01 32 -9.24040930e+01 -9.27883827e+01 3.17844189e+00 | -9.24040930e+01 -9.27883827e+01 3.17844189e+00 33 -9.03375186e+01 -8.38151185e+01 4.55412982e+01 | -9.03375186e+01 -8.38151185e+01 4.55412982e+01 34 -5.74486707e+01 -2.09463220e+01 5.52330543e+01 | -5.74486707e+01 -2.09463220e+01 5.52330543e+01 35 -2.50714799e+01 -2.91711584e+01 5.67236141e+01 | -2.50714799e+01 -2.91711584e+01 5.67236141e+01 36 -3.51851691e+01 -1.13600505e+02 7.49095132e+01 | -3.51851691e+01 -1.13600505e+02 7.49095132e+01 37 -1.34537742e+01 -5.68008267e+01 1.23059739e+02 | -1.34537742e+01 -5.68008267e+01 1.23059739e+02 38 -1.10254531e+02 -4.12609469e+01 7.02854942e+01 | -1.10254531e+02 -4.12609469e+01 7.02854942e+01 39 -6.96086502e+01 -1.65305424e+01 1.20798325e+02 | -6.96086502e+01 -1.65305424e+01 1.20798325e+02 40 3.27983185e+01 -1.44486967e+02 1.80880346e+01 | 3.27983185e+01 -1.44486967e+02 1.80880346e+01 41 5.61764454e+01 -1.11753298e+02 2.74685298e+01 | 5.61764454e+01 -1.11753298e+02 2.74685298e+01 42 1.01585897e+02 -4.98640632e+01 1.33085848e+01 | 1.01585897e+02 -4.98640632e+01 1.33085848e+01 43 1.33538924e+02 -7.53116887e+00 2.92570981e+01 | 1.33538924e+02 -7.53116887e+00 2.92570981e+01 44 6.41918267e+01 -1.01873144e+02 6.46567500e+01 | 6.41918267e+01 -1.01873144e+02 6.46567500e+01 45 8.64869347e+01 -3.94407789e+01 7.56485198e+01 | 8.64869347e+01 -3.94407789e+01 7.56485198e+01 46 1.59949851e+01 -3.73622729e+01 9.32902161e+01 | 1.59949851e+01 -3.73622729e+01 9.32902161e+01 47 2.34368680e+01 -1.73456953e+01 1.29379719e+02 | 2.34368680e+01 -1.73456953e+01 1.29379719e+02 48 -1.42631907e+02 8.88147584e+00 1.84017199e+01 | -1.42631907e+02 8.88147584e+00 1.84017199e+01 49 -9.52661628e+01 4.60131883e+01 3.90122172e+01 | -9.52661628e+01 4.60131883e+01 3.90122172e+01 50 -2.77993163e+01 1.05957159e+02 1.24539461e+01 | -2.77993163e+01 1.05957159e+02 1.24539461e+01 51 -2.51145916e+01 1.39372798e+02 4.19972400e+01 | -2.51145916e+01 1.39372798e+02 4.19972400e+01 52 -4.57264957e+01 5.21060299e+00 8.54333063e+01 | -4.57264957e+01 5.21060299e+00 8.54333063e+01 53 -1.59172391e+01 4.15027879e+01 1.36799038e+02 | -1.59172391e+01 4.15027879e+01 1.36799038e+02 54 -1.09534785e+02 6.87669899e+01 6.53527716e+01 | -1.09534785e+02 6.87669899e+01 6.53527716e+01 55 -4.76649977e+01 7.68915018e+01 9.82395502e+01 | -4.76649977e+01 7.68915018e+01 9.82395502e+01 56 3.33192184e+01 3.17340902e+01 3.26102109e+01 | 3.33192184e+01 3.17340902e+01 3.26102109e+01 57 3.47468777e+01 5.80237628e+01 5.77498364e+01 | 3.47468777e+01 5.80237628e+01 5.77498364e+01 58 9.72285050e+01 6.99847583e+01 5.85619006e+00 | 9.72285050e+01 6.99847583e+01 5.85619006e+00 59 1.02505070e+02 9.34956056e+01 2.84011756e+01 | 1.02505070e+02 9.34956056e+01 2.84011756e+01 60 6.35970400e+01 1.11664262e+01 7.48634816e+01 | 6.35970400e+01 1.11664262e+01 7.48634816e+01 61 9.81696727e+01 3.12921028e+01 9.99123325e+01 | 9.81696727e+01 3.12921028e+01 9.99123325e+01 62 2.32450334e+01 9.20197259e+01 8.51711685e+01 | 2.32450334e+01 9.20197259e+01 8.51711685e+01 63 4.30609783e+01 8.05516281e+01 9.04730324e+01 | 4.30609783e+01 8.05516281e+01 9.04730324e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = U (Configuration in file "config-U.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [4, 56, 21, 51, 0, 46, 35, 17, 33, 44, 24, 58, 31, 50, 59, 49, 42, 7, 40, 36, 26, 2, 38, 60, 10, 55, 20, 28, 27, 32, 63, 12, 29, 8, 41, 6, 19, 52, 22, 61, 18, 34, 16, 53, 9, 48, 5, 62, 45, 15, 13, 3, 37, 43, 57, 25, 1, 54, 11, 14, 23, 39, 47, 30] 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)) = 38143.50544181193 V(r_1,...,r_N) = 38143.505441811976 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 -8.32946222e+01 -6.98285259e+01 -7.83981494e+01 | -8.32946222e+01 -6.98285259e+01 -7.83981494e+01 1 -7.05762675e+01 -6.32537136e+01 -3.92786902e+01 | -7.05762675e+01 -6.32537136e+01 -3.92786902e+01 2 -3.77304821e+01 -2.65538526e+01 -1.31281803e+02 | -3.77304821e+01 -2.65538526e+01 -1.31281803e+02 3 -1.10809717e+01 -2.45080968e+01 -1.03180294e+02 | -1.10809717e+01 -2.45080968e+01 -1.03180294e+02 4 -3.51888831e+01 -1.40829597e+02 -3.17294849e+01 | -3.51888831e+01 -1.40829597e+02 -3.17294849e+01 5 -1.34411362e+01 -1.00369070e+02 -1.74171114e+01 | -1.34411362e+01 -1.00369070e+02 -1.74171114e+01 6 -1.29525798e+02 -2.92069893e+01 -2.76627945e+01 | -1.29525798e+02 -2.92069893e+01 -2.76627945e+01 7 -9.49064653e+01 -4.37502739e+00 -3.34853464e+01 | -9.49064653e+01 -4.37502739e+00 -3.34853464e+01 8 6.79631845e+00 -7.71105635e+01 -9.83134017e+01 | 6.79631845e+00 -7.71105635e+01 -9.83134017e+01 9 3.88911286e+01 -6.52020430e+01 -8.57871344e+01 | 3.88911286e+01 -6.52020430e+01 -8.57871344e+01 10 6.23831383e+01 -3.01907315e+01 -1.11199707e+02 | 6.23831383e+01 -3.01907315e+01 -1.11199707e+02 11 1.35577212e+02 -3.12644353e+01 -6.31807699e+01 | 1.35577212e+02 -3.12644353e+01 -6.31807699e+01 12 7.47574660e+01 -1.24447969e+02 -2.68668701e+01 | 7.47574660e+01 -1.24447969e+02 -2.68668701e+01 13 1.14399763e+02 -8.40727311e+01 -1.36604680e+00 | 1.14399763e+02 -8.40727311e+01 -1.36604680e+00 14 1.74250826e+01 -4.38490462e+01 -5.09959588e+01 | 1.74250826e+01 -4.38490462e+01 -5.09959588e+01 15 3.99417019e+01 -5.50213176e+00 -3.72439344e+00 | 3.99417019e+01 -5.50213176e+00 -3.72439344e+00 16 -1.02447808e+02 -1.55008157e+00 -9.64014956e+01 | -1.02447808e+02 -1.55008157e+00 -9.64014956e+01 17 -8.34249699e+01 2.87006006e+01 -7.19859214e+01 | -8.34249699e+01 2.87006006e+01 -7.19859214e+01 18 -2.52035544e+01 7.70408531e+01 -1.23992401e+02 | -2.52035544e+01 7.70408531e+01 -1.23992401e+02 19 -1.51661664e+01 1.24009171e+02 -8.25921922e+01 | -1.51661664e+01 1.24009171e+02 -8.25921922e+01 20 -4.50233008e+01 2.31511872e+01 -5.28888341e+01 | -4.50233008e+01 2.31511872e+01 -5.28888341e+01 21 -1.67327165e+01 3.06134174e+01 -3.91644982e+00 | -1.67327165e+01 3.06134174e+01 -3.91644982e+00 22 -1.22440292e+02 6.98675436e+01 -1.28748664e+01 | -1.22440292e+02 6.98675436e+01 -1.28748664e+01 23 -6.93891791e+01 1.26976300e+02 -2.19370617e+01 | -6.93891791e+01 1.26976300e+02 -2.19370617e+01 24 1.30751458e+01 2.66018291e+01 -1.44273614e+02 | 1.30751458e+01 2.66018291e+01 -1.44273614e+02 25 5.04233949e+01 4.79159121e+01 -9.28310217e+01 | 5.04233949e+01 4.79159121e+01 -9.28310217e+01 26 5.32194271e+01 4.13000279e+01 -9.62581234e+01 | 5.32194271e+01 4.13000279e+01 -9.62581234e+01 27 7.75983757e+01 7.77919023e+01 -4.00087113e+01 | 7.75983757e+01 7.77919023e+01 -4.00087113e+01 28 9.63641962e+01 1.80303977e+01 -6.99649676e+01 | 9.63641962e+01 1.80303977e+01 -6.99649676e+01 29 1.24659981e+02 3.58900312e+01 -3.32395111e+01 | 1.24659981e+02 3.58900312e+01 -3.32395111e+01 30 3.37527199e+01 8.42248483e+01 -4.41307494e+01 | 3.37527199e+01 8.42248483e+01 -4.41307494e+01 31 3.25224049e+01 1.29883585e+02 -1.29004112e+01 | 3.25224049e+01 1.29883585e+02 -1.29004112e+01 32 -1.11353453e+02 -8.26855071e+01 7.89864254e+00 | -1.11353453e+02 -8.26855071e+01 7.89864254e+00 33 -6.42924122e+01 -7.32360845e+01 2.76486142e+01 | -6.42924122e+01 -7.32360845e+01 2.76486142e+01 34 -4.55685603e+01 -6.82331153e+01 3.29951424e+01 | -4.55685603e+01 -6.82331153e+01 3.29951424e+01 35 -9.15980172e+00 -1.96939729e+01 5.17707085e+01 | -9.15980172e+00 -1.96939729e+01 5.17707085e+01 36 -4.69392582e+01 -1.33968229e+02 6.11419140e+01 | -4.69392582e+01 -1.33968229e+02 6.11419140e+01 37 1.64198883e+00 -5.67369822e+01 1.26540754e+02 | 1.64198883e+00 -5.67369822e+01 1.26540754e+02 38 -1.06915346e+02 -3.66278045e+01 6.72207453e+01 | -1.06915346e+02 -3.66278045e+01 6.72207453e+01 39 -6.11569993e+01 -3.48420541e+00 1.18068668e+02 | -6.11569993e+01 -3.48420541e+00 1.18068668e+02 40 1.80479422e+01 -1.43813209e+02 2.61947583e+01 | 1.80479422e+01 -1.43813209e+02 2.61947583e+01 41 4.91797546e+01 -8.42573399e+01 5.15643369e+01 | 4.91797546e+01 -8.42573399e+01 5.15643369e+01 42 8.24593835e+01 -4.74199786e+01 7.55334756e+00 | 8.24593835e+01 -4.74199786e+01 7.55334756e+00 43 1.25657312e+02 -2.93506943e+01 2.58668824e+01 | 1.25657312e+02 -2.93506943e+01 2.58668824e+01 44 4.89412755e+01 -9.99714285e+01 5.22273915e+01 | 4.89412755e+01 -9.99714285e+01 5.22273915e+01 45 7.57505071e+01 -3.46077434e+01 9.02435196e+01 | 7.57505071e+01 -3.46077434e+01 9.02435196e+01 46 1.20480250e+01 -4.86464287e+01 9.78589506e+01 | 1.20480250e+01 -4.86464287e+01 9.78589506e+01 47 3.38991391e+01 -1.76297391e+01 1.18796485e+02 | 3.38991391e+01 -1.76297391e+01 1.18796485e+02 48 -1.32025841e+02 1.27634981e+01 1.97285035e+01 | -1.32025841e+02 1.27634981e+01 1.97285035e+01 49 -8.83690326e+01 5.84746010e+01 4.95710920e+01 | -8.83690326e+01 5.84746010e+01 4.95710920e+01 50 -6.25701327e+01 1.14503860e+02 1.36421405e+01 | -6.25701327e+01 1.14503860e+02 1.36421405e+01 51 -3.29308608e+01 1.34885077e+02 3.28905633e+01 | -3.29308608e+01 1.34885077e+02 3.28905633e+01 52 -3.87384490e+01 1.31018281e+01 1.02131673e+02 | -3.87384490e+01 1.31018281e+01 1.02131673e+02 53 -1.73261332e+00 3.71321157e+01 1.31253365e+02 | -1.73261332e+00 3.71321157e+01 1.31253365e+02 54 -1.01396922e+02 5.01158005e+01 4.77856729e+01 | -1.01396922e+02 5.01158005e+01 4.77856729e+01 55 -3.47326014e+01 8.27613052e+01 7.96070558e+01 | -3.47326014e+01 8.27613052e+01 7.96070558e+01 56 2.21968842e+01 1.45484706e+01 3.03107829e+01 | 2.21968842e+01 1.45484706e+01 3.03107829e+01 57 5.13634523e+01 5.62162926e+01 4.25445449e+01 | 5.13634523e+01 5.62162926e+01 4.25445449e+01 58 9.04086002e+01 9.68579452e+01 8.88460740e+00 | 9.04086002e+01 9.68579452e+01 8.88460740e+00 59 8.36254654e+01 8.46196849e+01 3.80475940e+01 | 8.36254654e+01 8.46196849e+01 3.80475940e+01 60 7.22152099e+01 1.84473766e+01 5.95317003e+01 | 7.22152099e+01 1.84473766e+01 5.95317003e+01 61 1.02314068e+02 3.76532288e+01 1.11893931e+02 | 1.02314068e+02 3.76532288e+01 1.11893931e+02 62 2.27595218e+01 7.60720202e+01 9.22630955e+01 | 2.27595218e+01 7.60720202e+01 9.22630955e+01 63 2.91589117e+01 7.23263565e+01 8.03871051e+01 | 2.91589117e+01 7.23263565e+01 8.03871051e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = O Pu U (Configuration in file "config-OPuU.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [33, 59, 3, 2, 26, 56, 15, 31, 44, 47, 32, 61, 51, 39, 19, 6, 21, 43, 60, 14, 52, 16, 24, 28, 22, 46, 4, 37, 23, 35, 58, 7, 10, 0, 54, 29, 57, 27, 49, 13, 63, 42, 41, 17, 8, 53, 25, 9, 50, 38, 48, 12, 20, 45, 34, 55, 5, 36, 30, 1, 18, 11, 62, 40] 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)) = 9088.63715774035 V(r_1,...,r_N) = 9088.637157740353 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 -4.53007287e+01 -3.65440224e+01 -2.29009982e+01 | -4.53007287e+01 -3.65440224e+01 -2.29009982e+01 1 -4.02880332e+01 -5.28805213e+01 1.55788549e+01 | -4.02880332e+01 -5.28805213e+01 1.55788549e+01 2 -1.88180116e+01 -2.25428215e+01 -6.84974336e+01 | -1.88180116e+01 -2.25428215e+01 -6.84974336e+01 3 1.20762568e+01 8.15873045e+00 -2.90126679e+01 | 1.20762568e+01 8.15873045e+00 -2.90126679e+01 4 8.96491368e+00 3.36687491e+01 -4.06649342e+00 | 8.96491368e+00 3.36687491e+01 -4.06649342e+00 5 -2.27339297e+01 -6.63800783e+01 -1.24896425e+00 | -2.27339297e+01 -6.63800783e+01 -1.24896425e+00 6 2.73736077e+01 1.76505348e+01 -3.86607459e+00 | 2.73736077e+01 1.76505348e+01 -3.86607459e+00 7 -5.37815881e+01 -1.25438121e+01 -2.07804674e+01 | -5.37815881e+01 -1.25438121e+01 -2.07804674e+01 8 9.18796290e+00 -5.78023936e+01 -3.04554576e+01 | 9.18796290e+00 -5.78023936e+01 -3.04554576e+01 9 3.66876048e+01 -5.38344179e+01 -3.18990075e+01 | 3.66876048e+01 -5.38344179e+01 -3.18990075e+01 10 -1.47790534e+01 7.11638208e+00 3.23518064e+01 | -1.47790534e+01 7.11638208e+00 3.23518064e+01 11 5.13499140e+01 -1.95592174e+01 -5.03897418e+01 | 5.13499140e+01 -1.95592174e+01 -5.03897418e+01 12 -1.18093487e+01 1.94737177e+01 8.65391576e+00 | -1.18093487e+01 1.94737177e+01 8.65391576e+00 13 -1.78061536e+01 2.58848119e+01 6.77942315e+00 | -1.78061536e+01 2.58848119e+01 6.77942315e+00 14 9.93513637e+00 -2.72558310e+01 -3.60917781e+01 | 9.93513637e+00 -2.72558310e+01 -3.60917781e+01 15 -8.84943197e+00 1.69350859e+01 1.68258795e+01 | -8.84943197e+00 1.69350859e+01 1.68258795e+01 16 -5.18089110e+01 5.31605585e+00 -4.53382357e+01 | -5.18089110e+01 5.31605585e+00 -4.53382357e+01 17 -4.21762885e+01 1.07738152e+01 -2.47885587e+01 | -4.21762885e+01 1.07738152e+01 -2.47885587e+01 18 -1.17902445e+01 2.40553038e+01 -7.45917760e+01 | -1.17902445e+01 2.40553038e+01 -7.45917760e+01 19 -2.20753697e+01 8.02677528e+01 -3.29619249e+01 | -2.20753697e+01 8.02677528e+01 -3.29619249e+01 20 1.54362706e+01 2.47334035e+00 9.78922243e+00 | 1.54362706e+01 2.47334035e+00 9.78922243e+00 21 -1.22282125e+01 1.98236294e+01 -4.06673078e+00 | -1.22282125e+01 1.98236294e+01 -4.06673078e+00 22 2.07760132e+01 -3.54138119e+00 1.85052199e+01 | 2.07760132e+01 -3.54138119e+00 1.85052199e+01 23 -5.69527807e+01 5.85799552e+01 -1.47457600e+01 | -5.69527807e+01 5.85799552e+01 -1.47457600e+01 24 -2.09687005e+01 -1.01988273e+01 2.77202870e+01 | -2.09687005e+01 -1.01988273e+01 2.77202870e+01 25 4.55675391e+01 2.42354323e+01 -7.11140513e+01 | 4.55675391e+01 2.42354323e+01 -7.11140513e+01 26 -2.46607681e+01 -2.07738137e+01 2.36680147e+01 | -2.46607681e+01 -2.07738137e+01 2.36680147e+01 27 -1.38715250e+01 -1.16691005e+01 1.89787303e+01 | -1.38715250e+01 -1.16691005e+01 1.89787303e+01 28 3.48006649e+01 -9.49917573e+00 -4.02409633e+01 | 3.48006649e+01 -9.49917573e+00 -4.02409633e+01 29 7.95245256e+01 2.25243693e+01 -2.85061116e+01 | 7.95245256e+01 2.25243693e+01 -2.85061116e+01 30 2.41123455e+01 3.32005445e+01 -3.52708194e+01 | 2.41123455e+01 3.32005445e+01 -3.52708194e+01 31 1.80927855e+01 8.02912825e+01 -9.22238176e+00 | 1.80927855e+01 8.02912825e+01 -9.22238176e+00 32 1.57162452e+01 2.05297728e+01 -3.39492213e+00 | 1.57162452e+01 2.05297728e+01 -3.39492213e+00 33 -3.28093219e+01 -5.43384318e+01 1.85226126e+01 | -3.28093219e+01 -5.43384318e+01 1.85226126e+01 34 3.29108172e+01 4.86523571e+00 6.68130306e+00 | 3.29108172e+01 4.86523571e+00 6.68130306e+00 35 -5.99925167e+01 -3.12842943e+01 2.92278330e+01 | -5.99925167e+01 -3.12842943e+01 2.92278330e+01 36 1.07143655e+01 2.26408230e+01 -1.38268119e+01 | 1.07143655e+01 2.26408230e+01 -1.38268119e+01 37 2.02473393e+01 2.39176554e+01 -2.71240333e+01 | 2.02473393e+01 2.39176554e+01 -2.71240333e+01 38 -3.38062187e+01 -1.96868991e+01 4.13446682e+01 | -3.38062187e+01 -1.96868991e+01 4.13446682e+01 39 1.33769819e+01 4.31515867e+00 -2.32575403e+01 | 1.33769819e+01 4.31515867e+00 -2.32575403e+01 40 1.37223065e+00 3.67942206e+01 4.19278060e+00 | 1.37223065e+00 3.67942206e+01 4.19278060e+00 41 -1.40597478e+01 -8.10033619e+01 9.24005297e+00 | -1.40597478e+01 -8.10033619e+01 9.24005297e+00 42 4.11774585e+01 -4.96018470e+01 -1.94234301e+01 | 4.11774585e+01 -4.96018470e+01 -1.94234301e+01 43 7.27177999e+01 -1.86754807e+01 1.00164528e+01 | 7.27177999e+01 -1.86754807e+01 1.00164528e+01 44 1.73510742e+01 -7.61842476e+01 5.43337661e+00 | 1.73510742e+01 -7.61842476e+01 5.43337661e+00 45 4.03642573e+01 -3.44760371e+01 4.45558617e+01 | 4.03642573e+01 -3.44760371e+01 4.45558617e+01 46 -2.47283886e+01 -3.28453948e+01 4.07696950e+01 | -2.47283886e+01 -3.28453948e+01 4.07696950e+01 47 6.09198502e+00 -1.76649689e+01 9.56748214e+01 | 6.09198502e+00 -1.76649689e+01 9.56748214e+01 48 -6.86953760e+01 -9.13865355e+00 1.73482884e+01 | -6.86953760e+01 -9.13865355e+00 1.73482884e+01 49 -9.67687426e+01 -1.04392995e+01 7.16338716e+01 | -9.67687426e+01 -1.04392995e+01 7.16338716e+01 50 1.25326234e+01 6.21540199e+01 -7.74063367e+00 | 1.25326234e+01 6.21540199e+01 -7.74063367e+00 51 7.74672520e+00 -3.19194567e+01 -1.61331084e+01 | 7.74672520e+00 -3.19194567e+01 -1.61331084e+01 52 2.33692086e+01 8.46860512e+00 -3.28661440e+01 | 2.33692086e+01 8.46860512e+00 -3.28661440e+01 53 -4.10245015e+01 4.85102369e+00 7.20593192e+01 | -4.10245015e+01 4.85102369e+00 7.20593192e+01 54 2.39920344e+01 -5.95404503e+00 -2.30202327e+01 | 2.39920344e+01 -5.95404503e+00 -2.30202327e+01 55 -2.87159347e+01 3.27419821e+01 3.93641300e+01 | -2.87159347e+01 3.27419821e+01 3.93641300e+01 56 -1.14522898e+01 -3.56156358e+01 -6.82975892e+00 | -1.14522898e+01 -3.56156358e+01 -6.82975892e+00 57 1.68128973e+01 2.46483815e+01 -4.08060017e-01 | 1.68128973e+01 2.46483815e+01 -4.08060017e-01 58 3.56232123e+01 4.27952831e+01 8.29842449e+00 | 3.56232123e+01 4.27952831e+01 8.29842449e+00 59 4.23048356e+01 6.71346187e+01 2.34700650e+01 | 4.23048356e+01 6.71346187e+01 2.34700650e+01 60 2.46630481e+01 -5.05880819e+00 3.90060710e+01 | 2.46630481e+01 -5.05880819e+00 3.90060710e+01 61 5.75071744e+01 4.13301070e+01 6.83879355e+01 | 5.75071744e+01 4.13301070e+01 6.83879355e+01 62 -7.99963944e+00 5.59886353e+01 5.57480092e+01 | -7.99963944e+00 5.59886353e+01 5.57480092e+01 63 2.73902334e-01 -2.46927400e+01 -2.57458529e+01 | 2.73902334e-01 -2.46927400e+01 -2.57458529e+01 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within 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: P Comment: Model energy has permutation symmetry for all configurations the model was able to compute. === Verification check vc-permutation-symmetry end (2025-07-10 14:12:01) ===