!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : model_ArCHHeXe_BOP_AIREBO__MO_154399806462_001 Supported species : Ar C H He Xe random seed = 13 lattice constant (orig) = 5.000 perturbation amplitude = 0.500 number unit cells per side = 2 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Ar (Configuration in file "config-Ar.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [52, 39, 24, 4, 3, 51, 25, 31, 22, 40, 32, 56, 43, 42, 54, 35, 44, 55, 50, 53, 61, 45, 8, 46, 2, 6, 29, 34, 41, 26, 48, 7, 10, 62, 27, 15, 47, 59, 57, 1, 9, 28, 13, 12, 16, 21, 23, 36, 30, 63, 18, 5, 0, 19, 14, 17, 11, 38, 60, 37, 58, 20, 33, 49] 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)) = 12432.4937431 V(r_1,...,r_N) = 12432.4937431 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 -3.56653799e+02 -1.85423289e+02 -5.50300398e+02 | -3.56653799e+02 -1.85423289e+02 -5.50300398e+02 1 3.23208346e+02 1.36005612e+02 5.39461661e+02 | 3.23208346e+02 1.36005612e+02 5.39461661e+02 2 1.71455464e+01 4.87014048e+01 -1.96732620e+01 | 1.71455464e+01 4.87014048e+01 -1.96732620e+01 3 2.72373567e+00 -2.73046518e+01 -8.99740278e+00 | 2.72373567e+00 -2.73046518e+01 -8.99740278e+00 4 -8.20117129e+03 -5.08758990e+03 -5.23591458e+02 | -8.20117129e+03 -5.08758990e+03 -5.23591458e+02 5 6.85254489e+03 3.56290878e+03 1.00564048e+03 | 6.85254489e+03 3.56290878e+03 1.00564048e+03 6 -9.64417858e+00 -2.71857064e+00 -1.57687851e+00 | -9.64417858e+00 -2.71857064e+00 -1.57687851e+00 7 -1.41950413e+02 1.52434021e+03 -6.80793226e+02 | -1.41950413e+02 1.52434021e+03 -6.80793226e+02 8 -1.68420862e+00 -1.95036540e+00 -2.17959573e+00 | -1.68420862e+00 -1.95036540e+00 -2.17959573e+00 9 1.32195509e+02 -5.38712663e+01 -7.96704447e+01 | 1.32195509e+02 -5.38712663e+01 -7.96704447e+01 10 -9.30133461e+03 -3.15917137e+03 -5.52939837e+03 | -9.30133461e+03 -3.15917137e+03 -5.52939837e+03 11 9.31315452e+03 3.15415168e+03 5.50972834e+03 | 9.31315452e+03 3.15415168e+03 5.50972834e+03 12 -2.35050782e+03 -3.76017354e+03 -4.00349270e+03 | -2.35050782e+03 -3.76017354e+03 -4.00349270e+03 13 2.47467748e+03 3.68249824e+03 3.91746749e+03 | 2.47467748e+03 3.68249824e+03 3.91746749e+03 14 2.31634474e+02 6.49418535e+02 -1.60255156e+03 | 2.31634474e+02 6.49418535e+02 -1.60255156e+03 15 9.60533478e+02 9.43493537e+02 1.19060091e+03 | 9.60533478e+02 9.43493537e+02 1.19060091e+03 16 -8.96051891e+01 -4.20628588e+01 -9.04992203e+01 | -8.96051891e+01 -4.20628588e+01 -9.04992203e+01 17 -6.00717051e+03 2.01262305e+03 -4.72042364e+03 | -6.00717051e+03 2.01262305e+03 -4.72042364e+03 18 -1.15163593e+01 -1.41810682e+01 -7.03645714e+01 | -1.15163593e+01 -1.41810682e+01 -7.03645714e+01 19 -1.45100826e+03 5.85903563e+02 -2.87428105e+02 | -1.45100826e+03 5.85903563e+02 -2.87428105e+02 20 5.95352171e+03 -2.00456942e+03 4.60401668e+03 | 5.95352171e+03 -2.00456942e+03 4.60401668e+03 21 1.65315560e+02 3.20632388e+01 1.59113193e+02 | 1.65315560e+02 3.20632388e+01 1.59113193e+02 22 -8.71288942e+03 -1.28364934e+04 -1.30067601e+04 | -8.71288942e+03 -1.28364934e+04 -1.30067601e+04 23 8.70909391e+03 1.28386516e+04 1.30059379e+04 | 8.70909391e+03 1.28386516e+04 1.30059379e+04 24 7.63571875e+00 8.90142490e+00 -2.21287038e+01 | 7.63571875e+00 8.90142490e+00 -2.21287038e+01 25 1.59165416e+01 -3.25790014e+01 2.27852713e+01 | 1.59165416e+01 -3.25790014e+01 2.27852713e+01 26 -1.71314189e+01 4.00558954e+01 -3.69257452e+01 | -1.71314189e+01 4.00558954e+01 -3.69257452e+01 27 2.55127071e+01 1.28573168e+00 8.55868677e+00 | 2.55127071e+01 1.28573168e+00 8.55868677e+00 28 -6.38909446e+00 -1.53238813e+01 1.13949740e+01 | -6.38909446e+00 -1.53238813e+01 1.13949740e+01 29 1.64061866e+01 -1.71979075e+00 4.33466036e+00 | 1.64061866e+01 -1.71979075e+00 4.33466036e+00 30 1.44133051e+03 -5.40105232e+02 3.29250557e+02 | 1.44133051e+03 -5.40105232e+02 3.29250557e+02 31 -8.87631424e+01 4.38612083e+01 -3.26982660e+01 | -8.87631424e+01 4.38612083e+01 -3.26982660e+01 32 -6.55655819e+01 -7.91494972e+01 -5.27193468e+01 | -6.55655819e+01 -7.91494972e+01 -5.27193468e+01 33 -2.16715540e+02 -4.78527377e+02 4.29908214e+02 | -2.16715540e+02 -4.78527377e+02 4.29908214e+02 34 3.68177476e+02 -9.47216269e+02 1.76213418e+02 | 3.68177476e+02 -9.47216269e+02 1.76213418e+02 35 -4.25984355e+03 -4.03757440e+03 4.49695096e+03 | -4.25984355e+03 -4.03757440e+03 4.49695096e+03 36 5.82153325e+01 -9.19708951e+01 1.48698192e+02 | 5.82153325e+01 -9.19708951e+01 1.48698192e+02 37 -2.00130156e+02 -4.33426705e+02 3.69331443e+02 | -2.00130156e+02 -4.33426705e+02 3.69331443e+02 38 -8.76585020e+00 -9.90155775e+00 -4.50595903e+00 | -8.76585020e+00 -9.90155775e+00 -4.50595903e+00 39 -1.74657932e+04 -1.59588364e+04 -1.52449818e+03 | -1.74657932e+04 -1.59588364e+04 -1.52449818e+03 40 -1.29761943e+03 -6.18861471e+02 -1.20780650e+03 | -1.29761943e+03 -6.18861471e+02 -1.20780650e+03 41 9.99208443e+02 8.51930574e+02 1.00780760e+03 | 9.99208443e+02 8.51930574e+02 1.00780760e+03 42 -2.00882296e+02 -6.61359625e+01 -1.83537665e+02 | -2.00882296e+02 -6.61359625e+01 -1.83537665e+02 43 1.54620636e+02 1.44590815e+02 2.51026973e+02 | 1.54620636e+02 1.44590815e+02 2.51026973e+02 44 2.72650571e+02 -2.76412775e+02 2.40929636e+02 | 2.72650571e+02 -2.76412775e+02 2.40929636e+02 45 3.73023838e+00 2.47799382e+00 3.93840412e+00 | 3.73023838e+00 2.47799382e+00 3.93840412e+00 46 2.63967987e+02 3.68955888e+02 -2.94420342e+02 | 2.63967987e+02 3.68955888e+02 -2.94420342e+02 47 -4.88705090e-01 3.11386225e+00 1.21664668e+01 | -4.88705090e-01 3.11386225e+00 1.21664668e+01 48 -8.32531599e+01 -4.63056887e+01 -1.39716618e+01 | -8.32531599e+01 -4.63056887e+01 -1.39716618e+01 49 4.70106784e+01 2.34694206e+01 4.62608027e+00 | 4.70106784e+01 2.34694206e+01 4.62608027e+00 50 -4.36792116e+02 -6.65611232e+01 -6.00540026e+02 | -4.36792116e+02 -6.65611232e+01 -6.00540026e+02 51 3.91960291e+02 1.22166401e+02 6.04501397e+02 | 3.91960291e+02 1.22166401e+02 6.04501397e+02 52 1.74162247e+04 1.59460337e+04 1.52661567e+03 | 1.74162247e+04 1.59460337e+04 1.52661567e+03 53 4.54807107e+01 1.70892792e+01 1.44206215e+01 | 4.54807107e+01 1.70892792e+01 1.44206215e+01 54 -4.09584440e+01 3.93451493e+01 3.11824357e+01 | -4.09584440e+01 3.93451493e+01 3.11824357e+01 55 1.64860260e+01 5.89637445e+00 8.46647046e+00 | 1.64860260e+01 5.89637445e+00 8.46647046e+00 56 4.17717533e+03 4.06844025e+03 -4.54065175e+03 | 4.17717533e+03 4.06844025e+03 -4.54065175e+03 57 3.68390957e+01 -1.08319886e+02 -1.83193032e+02 | 3.68390957e+01 -1.08319886e+02 -1.83193032e+02 58 1.08103424e+01 -5.28549579e+01 -4.54184735e+01 | 1.08103424e+01 -5.28549579e+01 -4.54184735e+01 59 8.06484178e+01 2.82438318e+01 9.86375210e+01 | 8.06484178e+01 2.82438318e+01 9.86375210e+01 60 2.31845027e-01 -3.77256773e+01 -4.67376563e+01 | 2.31845027e-01 -3.77256773e+01 -4.67376563e+01 61 3.21244272e+01 4.24108721e+01 6.38536530e+01 | 3.21244272e+01 4.24108721e+01 6.38536530e+01 62 5.35475897e+00 1.43755179e+02 1.67970396e+02 | 5.35475897e+00 1.43755179e+02 1.67970396e+02 63 7.59631306e-01 2.23500289e+00 1.91784761e+00 | 7.59631306e-01 2.23500289e+00 1.91784761e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = C (Configuration in file "config-C.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [60, 25, 41, 5, 32, 3, 35, 58, 62, 49, 26, 55, 57, 16, 34, 40, 13, 29, 27, 52, 28, 45, 43, 63, 31, 1, 10, 18, 20, 17, 59, 24, 4, 56, 14, 6, 47, 42, 44, 53, 15, 2, 37, 22, 38, 21, 51, 36, 50, 9, 48, 46, 19, 39, 61, 11, 33, 12, 7, 30, 0, 54, 8, 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)) = -84.4270610171 V(r_1,...,r_N) = -84.4270610171 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 2.51055633e-03 1.04046695e-03 3.33996256e-03 | 2.51055633e-03 1.04046695e-03 3.33996256e-03 1 6.29764762e+00 -7.98235526e+00 -1.28563102e+00 | 6.29764762e+00 -7.98235526e+00 -1.28563102e+00 2 1.30868231e-02 2.49689264e-03 -1.18070194e-02 | 1.30868231e-02 2.49689264e-03 -1.18070194e-02 3 6.31071149e+00 -1.78294139e+01 9.23947859e+00 | 6.31071149e+00 -1.78294139e+01 9.23947859e+00 4 7.18660578e+00 1.50471681e+01 2.53174134e+00 | 7.18660578e+00 1.50471681e+01 2.53174134e+00 5 -5.46016743e+00 -9.43529994e+00 -7.67316415e+00 | -5.46016743e+00 -9.43529994e+00 -7.67316415e+00 6 -3.65668777e+00 5.03651605e+00 3.64467197e+00 | -3.65668777e+00 5.03651605e+00 3.64467197e+00 7 1.48008519e+01 5.43372051e+00 5.46591428e+00 | 1.48008519e+01 5.43372051e+00 5.46591428e+00 8 1.91549316e+01 5.62463223e+00 8.71327115e+00 | 1.91549316e+01 5.62463223e+00 8.71327115e+00 9 -1.91518360e+01 -5.60955567e+00 -8.70586639e+00 | -1.91518360e+01 -5.60955567e+00 -8.70586639e+00 10 -6.57069466e-02 5.75503699e+00 4.05055082e+00 | -6.57069466e-02 5.75503699e+00 4.05055082e+00 11 -7.80923592e+00 4.15617879e+00 7.40130751e+00 | -7.80923592e+00 4.15617879e+00 7.40130751e+00 12 -1.92466333e-03 3.82393002e-03 -1.31317849e-02 | -1.92466333e-03 3.82393002e-03 -1.31317849e-02 13 -2.28247598e+00 2.76576162e+00 2.88533416e+00 | -2.28247598e+00 2.76576162e+00 2.88533416e+00 14 -1.06240722e+01 1.51160631e+01 -6.42426979e+00 | -1.06240722e+01 1.51160631e+01 -6.42426979e+00 15 -1.17859801e-02 -2.38428937e-02 3.04794090e-03 | -1.17859801e-02 -2.38428937e-02 3.04794090e-03 16 -1.68877497e-03 3.71241469e-03 -5.14979858e-03 | -1.68877497e-03 3.71241469e-03 -5.14979858e-03 17 -5.66245368e-03 6.31034886e-05 4.14970152e-03 | -5.66245368e-03 6.31034886e-05 4.14970152e-03 18 8.73534489e-03 -7.06222817e-03 1.08370947e-02 | 8.73534489e-03 -7.06222817e-03 1.08370947e-02 19 -2.58406923e-03 9.25827153e-03 1.09557347e-02 | -2.58406923e-03 9.25827153e-03 1.09557347e-02 20 -1.03549362e+01 -1.36608936e+01 4.44512215e+00 | -1.03549362e+01 -1.36608936e+01 4.44512215e+00 21 9.92932979e-01 2.99123672e+00 7.37875778e-02 | 9.92932979e-01 2.99123672e+00 7.37875778e-02 22 2.17350011e-03 6.51785446e-03 9.63381853e-03 | 2.17350011e-03 6.51785446e-03 9.63381853e-03 23 7.12187981e+00 -1.23884469e+01 8.03295277e+00 | 7.12187981e+00 -1.23884469e+01 8.03295277e+00 24 1.13615201e+00 6.91221582e+00 1.16173886e+01 | 1.13615201e+00 6.91221582e+00 1.16173886e+01 25 8.24115025e+00 -2.86998484e+01 -2.67175987e+01 | 8.24115025e+00 -2.86998484e+01 -2.67175987e+01 26 2.09931547e+00 3.65685401e+00 3.76878337e+00 | 2.09931547e+00 3.65685401e+00 3.76878337e+00 27 -2.08061812e+00 -3.64909906e+00 -3.77574676e+00 | -2.08061812e+00 -3.64909906e+00 -3.77574676e+00 28 6.24492143e+00 -9.16850808e+00 -1.19498944e+01 | 6.24492143e+00 -9.16850808e+00 -1.19498944e+01 29 -1.23491528e+01 1.13705007e+01 1.29798311e+01 | -1.23491528e+01 1.13705007e+01 1.29798311e+01 30 -8.79096105e+00 1.80286937e+01 1.55623586e+01 | -8.79096105e+00 1.80286937e+01 1.55623586e+01 31 -3.53721954e-03 -1.08578849e-03 -7.83424927e-03 | -3.53721954e-03 -1.08578849e-03 -7.83424927e-03 32 -1.65398029e+00 1.44994245e+00 -2.19502772e+00 | -1.65398029e+00 1.44994245e+00 -2.19502772e+00 33 -1.59197433e+01 1.37969469e+01 -2.09614474e+01 | -1.59197433e+01 1.37969469e+01 -2.09614474e+01 34 -4.46562494e+00 8.27410116e+00 -9.89408273e+00 | -4.46562494e+00 8.27410116e+00 -9.89408273e+00 35 1.22699641e+01 9.52449588e+00 -1.55763364e+01 | 1.22699641e+01 9.52449588e+00 -1.55763364e+01 36 1.75742127e+01 -1.52296529e+01 2.31608737e+01 | 1.75742127e+01 -1.52296529e+01 2.31608737e+01 37 8.48610983e-03 -2.50266895e-03 5.27922414e-03 | 8.48610983e-03 -2.50266895e-03 5.27922414e-03 38 -8.76347435e-03 -5.56870390e-04 -5.48035667e-03 | -8.76347435e-03 -5.56870390e-04 -5.48035667e-03 39 5.42736750e-03 1.98980510e-03 -1.05943675e-02 | 5.42736750e-03 1.98980510e-03 -1.05943675e-02 40 -4.52944773e+00 -3.35340339e+00 -4.77621515e+00 | -4.52944773e+00 -3.35340339e+00 -4.77621515e+00 41 1.01788725e+01 -2.27146273e+00 1.17025052e+01 | 1.01788725e+01 -2.27146273e+00 1.17025052e+01 42 1.63650123e+01 5.02908290e+00 1.24071520e+01 | 1.63650123e+01 5.02908290e+00 1.24071520e+01 43 -1.41017057e+01 -7.78240245e+00 -1.53064953e+01 | -1.41017057e+01 -7.78240245e+00 -1.53064953e+01 44 -6.82451271e+00 8.73365385e+00 -2.47200669e+00 | -6.82451271e+00 8.73365385e+00 -2.47200669e+00 45 4.87400547e-03 -1.55738338e-02 -6.56722951e-03 | 4.87400547e-03 -1.55738338e-02 -6.56722951e-03 46 1.15430479e+00 -3.09536245e+00 -4.46687483e+00 | 1.15430479e+00 -3.09536245e+00 -4.46687483e+00 47 -9.86579344e-03 -1.45664327e-04 -1.85361372e-03 | -9.86579344e-03 -1.45664327e-04 -1.85361372e-03 48 -3.96623791e-03 -4.59889858e-03 -3.91263472e-03 | -3.96623791e-03 -4.59889858e-03 -3.91263472e-03 49 2.51272302e+00 -3.38827943e+00 4.13517867e+00 | 2.51272302e+00 -3.38827943e+00 4.13517867e+00 50 -7.11431381e+00 1.23850448e+01 -8.05482641e+00 | -7.11431381e+00 1.23850448e+01 -8.05482641e+00 51 1.54611234e-02 -7.63647064e-03 1.22463494e-02 | 1.54611234e-02 -7.63647064e-03 1.22463494e-02 52 -2.51894304e+00 3.37154240e+00 -4.16025016e+00 | -2.51894304e+00 3.37154240e+00 -4.16025016e+00 53 9.72491424e-03 -3.52631673e-03 -3.01078548e-03 | 9.72491424e-03 -3.52631673e-03 -3.01078548e-03 54 -5.13571658e-03 -8.47653045e-03 7.44984813e-04 | -5.13571658e-03 -8.47653045e-03 7.44984813e-04 55 -1.59500356e-03 4.67125607e-03 8.08851813e-03 | -1.59500356e-03 4.67125607e-03 8.08851813e-03 56 -1.22385060e+01 -9.51489919e+00 1.55545646e+01 | -1.22385060e+01 -9.51489919e+00 1.55545646e+01 57 -1.22444194e-02 -1.34739470e-02 9.23392071e-03 | -1.22444194e-02 -1.34739470e-02 9.23392071e-03 58 1.40518260e+01 -3.62924173e+00 -8.59347320e+00 | 1.40518260e+01 -3.62924173e+00 -8.59347320e+00 59 -1.70990297e+00 -7.74892235e+00 -4.36635743e+00 | -1.70990297e+00 -7.74892235e+00 -4.36635743e+00 60 4.30790210e+00 5.90103603e+00 3.84246816e+00 | 4.30790210e+00 5.90103603e+00 3.84246816e+00 61 -4.31161182e+00 -5.86667378e+00 -3.85598979e+00 | -4.31161182e+00 -5.86667378e+00 -3.85598979e+00 62 1.47795462e-02 4.70348070e-03 -5.72076081e-03 | 1.47795462e-02 4.70348070e-03 -5.72076081e-03 63 -4.28073388e-03 -6.49899630e-03 -6.17652278e-03 | -4.28073388e-03 -6.49899630e-03 -6.17652278e-03 ------------------------------------------------------------------------------------------------------------------------- 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 = [40, 58, 43, 54, 17, 53, 51, 38, 22, 16, 48, 18, 46, 19, 26, 34, 9, 4, 11, 13, 44, 49, 8, 35, 60, 30, 14, 39, 52, 55, 25, 62, 41, 56, 15, 23, 57, 42, 7, 27, 0, 32, 37, 2, 20, 50, 12, 59, 10, 21, 45, 6, 28, 5, 3, 29, 33, 36, 1, 47, 24, 63, 31, 61] 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)) = 305.16930227 V(r_1,...,r_N) = 305.16930227 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 -1.36565258e+01 1.54279161e+02 -4.56063501e+01 | -1.36565258e+01 1.54279161e+02 -4.56063501e+01 1 -7.21343478e+00 -6.98035794e+01 7.30221876e+01 | -7.21343478e+00 -6.98035794e+01 7.30221876e+01 2 5.72076895e+01 1.40002643e+01 -2.30579185e+01 | 5.72076895e+01 1.40002643e+01 -2.30579185e+01 3 1.48779808e+00 -4.20700649e+01 -4.86577616e+01 | 1.48779808e+00 -4.20700649e+01 -4.86577616e+01 4 2.22613660e+01 2.53326376e+01 -1.49234604e+01 | 2.22613660e+01 2.53326376e+01 -1.49234604e+01 5 6.40313404e+01 -2.59521765e+01 3.34249866e+01 | 6.40313404e+01 -2.59521765e+01 3.34249866e+01 6 -4.06066797e+01 -1.30460241e+02 -5.29824957e+01 | -4.06066797e+01 -1.30460241e+02 -5.29824957e+01 7 4.00967063e+01 2.58997204e+01 5.84531819e+01 | 4.00967063e+01 2.58997204e+01 5.84531819e+01 8 1.35603451e+01 -7.75965845e+00 -6.78474549e+00 | 1.35603451e+01 -7.75965845e+00 -6.78474549e+00 9 -2.67327382e+01 -4.44005531e-03 -8.06770222e+01 | -2.67327382e+01 -4.44005531e-03 -8.06770222e+01 10 1.12860834e+01 -3.48926327e+01 6.22343998e+01 | 1.12860834e+01 -3.48926327e+01 6.22343998e+01 11 -9.87412116e+01 -6.62967881e+01 2.19669885e+01 | -9.87412116e+01 -6.62967881e+01 2.19669885e+01 12 1.48992260e+00 -3.00451118e+01 4.99426255e-01 | 1.48992260e+00 -3.00451118e+01 4.99426255e-01 13 1.99029621e+01 5.34474907e+01 -9.67065478e+00 | 1.99029621e+01 5.34474907e+01 -9.67065478e+00 14 7.43933892e+00 1.25439221e+02 -3.47007813e+01 | 7.43933892e+00 1.25439221e+02 -3.47007813e+01 15 1.08812085e+02 -1.95550781e+01 1.79098694e+00 | 1.08812085e+02 -1.95550781e+01 1.79098694e+00 16 1.25275413e+00 2.76271765e-01 -1.62387493e-01 | 1.25275413e+00 2.76271765e-01 -1.62387493e-01 17 -5.65089757e+01 4.09627589e+01 -1.50005920e+01 | -5.65089757e+01 4.09627589e+01 -1.50005920e+01 18 1.58575439e+00 2.04841343e+01 -3.46231321e+01 | 1.58575439e+00 2.04841343e+01 -3.46231321e+01 19 -8.67026924e-01 2.22077369e+00 -3.84342464e+00 | -8.67026924e-01 2.22077369e+00 -3.84342464e+00 20 -4.25620310e+00 2.59942151e+00 2.86601018e+01 | -4.25620310e+00 2.59942151e+00 2.86601018e+01 21 -8.62036925e-01 -3.43131595e+00 -4.49785252e+00 | -8.62036925e-01 -3.43131595e+00 -4.49785252e+00 22 -6.40998904e+00 1.38096102e+00 5.27397668e+00 | -6.40998904e+00 1.38096102e+00 5.27397668e+00 23 -3.89032290e+01 3.79961495e+01 -3.90725499e+01 | -3.89032290e+01 3.79961495e+01 -3.90725499e+01 24 9.84907042e-01 -3.15211798e+01 8.23040290e+00 | 9.84907042e-01 -3.15211798e+01 8.23040290e+00 25 -1.62153981e+01 2.81481441e+01 -2.97189725e+01 | -1.62153981e+01 2.81481441e+01 -2.97189725e+01 26 4.05973415e+00 9.91275726e+00 -1.16349629e+01 | 4.05973415e+00 9.91275726e+00 -1.16349629e+01 27 -3.96141493e+00 3.83094193e+01 -1.27796611e+01 | -3.96141493e+00 3.83094193e+01 -1.27796611e+01 28 2.55865798e+01 -5.75696116e+00 1.34430114e+01 | 2.55865798e+01 -5.75696116e+00 1.34430114e+01 29 2.32070896e+01 -1.42296792e+01 -3.27077059e+00 | 2.32070896e+01 -1.42296792e+01 -3.27077059e+00 30 1.09537331e+01 2.99964789e-01 9.82822624e+00 | 1.09537331e+01 2.99964789e-01 9.82822624e+00 31 -1.30797889e+00 9.81856988e+00 1.09877355e+00 | -1.30797889e+00 9.81856988e+00 1.09877355e+00 32 -2.41511483e+00 -2.86738773e+01 5.62651864e+01 | -2.41511483e+00 -2.86738773e+01 5.62651864e+01 33 -6.32030598e+01 -3.91781446e+01 6.77059924e+01 | -6.32030598e+01 -3.91781446e+01 6.77059924e+01 34 1.72727836e+01 8.35946554e+01 -1.29667167e+02 | 1.72727836e+01 8.35946554e+01 -1.29667167e+02 35 -1.56059928e+00 -3.39824612e+00 4.17205363e+00 | -1.56059928e+00 -3.39824612e+00 4.17205363e+00 36 3.91221371e+01 1.43119234e+00 4.58788584e+01 | 3.91221371e+01 1.43119234e+00 4.58788584e+01 37 3.18025564e+00 1.51984437e+01 -8.48469201e+01 | 3.18025564e+00 1.51984437e+01 -8.48469201e+01 38 -1.80348357e+01 -5.77960560e+00 9.45118560e+00 | -1.80348357e+01 -5.77960560e+00 9.45118560e+00 39 -1.24347299e+01 9.19673839e-01 1.58981717e+01 | -1.24347299e+01 9.19673839e-01 1.58981717e+01 40 -6.31487839e+00 3.48037286e+01 5.07831884e+00 | -6.31487839e+00 3.48037286e+01 5.07831884e+00 41 -5.71111858e+01 -2.40557652e+01 6.64591616e+01 | -5.71111858e+01 -2.40557652e+01 6.64591616e+01 42 -1.03235690e+01 -2.34422303e+01 -3.48100037e+01 | -1.03235690e+01 -2.34422303e+01 -3.48100037e+01 43 -5.05997248e-01 2.84444416e+00 -4.78740300e-01 | -5.05997248e-01 2.84444416e+00 -4.78740300e-01 44 -2.95934915e+01 -4.73163602e+01 1.20305906e+00 | -2.95934915e+01 -4.73163602e+01 1.20305906e+00 45 -9.35632158e-01 -2.14354825e+00 -2.33934756e+00 | -9.35632158e-01 -2.14354825e+00 -2.33934756e+00 46 2.25375511e+01 8.68375179e+00 5.69552003e+00 | 2.25375511e+01 8.68375179e+00 5.69552003e+00 47 4.08199611e+00 -1.24360577e+00 1.06686585e+01 | 4.08199611e+00 -1.24360577e+00 1.06686585e+01 48 3.51780878e+00 -9.78429854e+01 -1.16344073e+01 | 3.51780878e+00 -9.78429854e+01 -1.16344073e+01 49 6.34012160e+01 6.72310691e+01 3.60219321e+01 | 6.34012160e+01 6.72310691e+01 3.60219321e+01 50 -3.51653565e+01 -4.05089185e+01 3.14557010e+01 | -3.51653565e+01 -4.05089185e+01 3.14557010e+01 51 1.26884940e+01 6.65210737e+00 4.65703432e+00 | 1.26884940e+01 6.65210737e+00 4.65703432e+00 52 -5.97028192e+00 -8.38952301e+00 -4.18997268e+01 | -5.97028192e+00 -8.38952301e+00 -4.18997268e+01 53 4.25212248e+00 1.27851275e+01 4.06044090e+01 | 4.25212248e+00 1.27851275e+01 4.06044090e+01 54 -4.66861143e+01 -1.66383001e+01 1.34895387e+01 | -4.66861143e+01 -1.66383001e+01 1.34895387e+01 55 9.51544754e+00 6.97680116e+00 -1.29213820e+01 | 9.51544754e+00 6.97680116e+00 -1.29213820e+01 56 6.27352714e+00 -7.43376967e+00 -4.17331702e-01 | 6.27352714e+00 -7.43376967e+00 -4.17331702e-01 57 -6.15901971e+01 8.67809658e+01 5.10337580e+01 | -6.15901971e+01 8.67809658e+01 5.10337580e+01 58 -1.37646538e+00 -7.97993270e+01 7.54452859e+01 | -1.37646538e+00 -7.97993270e+01 7.54452859e+01 59 -2.58090726e+01 2.16296927e+01 -1.90612831e+01 | -2.58090726e+01 2.16296927e+01 -1.90612831e+01 60 -1.84504265e+01 -2.90813674e+01 -8.15153098e+00 | -1.84504265e+01 -2.90813674e+01 -8.15153098e+00 61 -1.02765807e+00 5.05240895e+00 1.18332604e+00 | -1.02765807e+00 5.05240895e+00 1.18332604e+00 62 9.81983471e+01 -2.54963146e+01 -4.99532016e+01 | 9.81983471e+01 -2.54963146e+01 -4.99532016e+01 63 1.55036321e+01 1.68089122e+01 7.55273707e+00 | 1.55036321e+01 1.68089122e+01 7.55273707e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = He (Configuration in file "config-He.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [32, 42, 8, 23, 50, 43, 10, 15, 2, 62, 6, 17, 57, 51, 28, 7, 29, 11, 35, 24, 30, 63, 44, 3, 19, 56, 55, 36, 14, 16, 20, 53, 0, 58, 37, 18, 27, 34, 45, 47, 52, 54, 1, 5, 22, 38, 49, 39, 61, 46, 4, 13, 40, 31, 41, 26, 25, 12, 33, 60, 59, 48, 9, 21] 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)) = 26.3358657184 V(r_1,...,r_N) = 26.3358657184 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 1.23240603e-04 7.74260671e-05 -2.07753465e-05 | 1.23240603e-04 7.74260671e-05 -2.07753465e-05 1 -1.16733779e-01 1.03416810e-01 -8.00824618e-02 | -1.16733779e-01 1.03416810e-01 -8.00824618e-02 2 -1.00184033e-01 -3.09473616e-02 -1.13725285e-01 | -1.00184033e-01 -3.09473616e-02 -1.13725285e-01 3 -2.37480284e+00 1.27193014e+00 -3.12372215e+00 | -2.37480284e+00 1.27193014e+00 -3.12372215e+00 4 1.17726034e-01 -1.01026032e-01 8.24910865e-02 | 1.17726034e-01 -1.01026032e-01 8.24910865e-02 5 -2.53377135e+01 1.71123907e+01 -1.89212969e+01 | -2.53377135e+01 1.71123907e+01 -1.89212969e+01 6 -1.54223650e-01 -1.36759844e-01 -6.87880844e-02 | -1.54223650e-01 -1.36759844e-01 -6.87880844e-02 7 -3.32647767e+00 -2.98126121e+00 7.36997608e+00 | -3.32647767e+00 -2.98126121e+00 7.36997608e+00 8 -6.31571439e+00 -7.15313443e+00 -3.23802901e+00 | -6.31571439e+00 -7.15313443e+00 -3.23802901e+00 9 6.31486120e+00 7.15420591e+00 3.23997326e+00 | 6.31486120e+00 7.15420591e+00 3.23997326e+00 10 -1.05496142e+01 -1.74513927e+01 -6.67828184e+00 | -1.05496142e+01 -1.74513927e+01 -6.67828184e+00 11 1.05577858e+01 1.74401186e+01 6.66412267e+00 | 1.05577858e+01 1.74401186e+01 6.66412267e+00 12 -3.06245251e-03 -4.12558578e-03 -4.59435793e-03 | -3.06245251e-03 -4.12558578e-03 -4.59435793e-03 13 2.88021538e-02 -2.16127079e-02 -4.87666481e-02 | 2.88021538e-02 -2.16127079e-02 -4.87666481e-02 14 2.44185089e+00 -1.28258036e+00 3.25511138e+00 | 2.44185089e+00 -1.28258036e+00 3.25511138e+00 15 3.42167336e-02 -5.24277281e-02 -1.23780739e-02 | 3.42167336e-02 -5.24277281e-02 -1.23780739e-02 16 1.20214870e-03 -7.03514037e-04 2.15762083e-03 | 1.20214870e-03 -7.03514037e-04 2.15762083e-03 17 -1.64901934e-01 1.00912080e+00 3.73326298e-02 | -1.64901934e-01 1.00912080e+00 3.73326298e-02 18 1.27606202e-03 3.05409685e-04 6.46001698e-04 | 1.27606202e-03 3.05409685e-04 6.46001698e-04 19 -2.45670762e-01 7.56100189e-02 -2.12524107e-01 | -2.45670762e-01 7.56100189e-02 -2.12524107e-01 20 3.65419929e+00 2.10823633e+00 -7.33955355e+00 | 3.65419929e+00 2.10823633e+00 -7.33955355e+00 21 -5.33250455e-02 2.23692900e-02 -2.63000701e-02 | -5.33250455e-02 2.23692900e-02 -2.63000701e-02 22 -1.43930570e-02 -1.57471117e-02 -1.00243002e-02 | -1.43930570e-02 -1.57471117e-02 -1.00243002e-02 23 -3.25112734e-01 6.33443466e-01 -2.41366617e-01 | -3.25112734e-01 6.33443466e-01 -2.41366617e-01 24 -5.20698537e-01 -1.61788810e-01 -5.41923656e-01 | -5.20698537e-01 -1.61788810e-01 -5.41923656e-01 25 2.09402888e-01 2.35468009e-01 5.80441020e-01 | 2.09402888e-01 2.35468009e-01 5.80441020e-01 26 7.95078932e-02 1.58571105e-01 -1.42299799e-01 | 7.95078932e-02 1.58571105e-01 -1.42299799e-01 27 -1.57415284e-03 -1.41056090e-03 7.07043553e-04 | -1.57415284e-03 -1.41056090e-03 7.07043553e-04 28 2.58172082e-01 -1.75643633e-01 1.02224828e-01 | 2.58172082e-01 -1.75643633e-01 1.02224828e-01 29 -2.41827636e-03 5.96076767e-04 4.15763374e-04 | -2.41827636e-03 5.96076767e-04 4.15763374e-04 30 2.37998760e-01 -8.39307153e-02 2.06501816e-01 | 2.37998760e-01 -8.39307153e-02 2.06501816e-01 31 -9.27118862e-03 7.46748078e-01 -1.39319727e+00 | -9.27118862e-03 7.46748078e-01 -1.39319727e+00 32 1.92837587e-03 1.11522233e-03 -1.12468930e-04 | 1.92837587e-03 1.11522233e-03 -1.12468930e-04 33 -8.19753683e-02 -4.06228121e-02 6.20071933e-02 | -8.19753683e-02 -4.06228121e-02 6.20071933e-02 34 1.53560995e-02 1.53865073e-02 -1.65554728e-01 | 1.53560995e-02 1.53865073e-02 -1.65554728e-01 35 6.61860872e-02 5.95360915e-02 5.76060142e-02 | 6.61860872e-02 5.95360915e-02 5.76060142e-02 36 -6.75763874e-02 -1.52554162e-01 -5.38870948e-02 | -6.75763874e-02 -1.52554162e-01 -5.38870948e-02 37 8.55139431e-02 1.19952997e-01 8.65021978e-02 | 8.55139431e-02 1.19952997e-01 8.65021978e-02 38 -8.51586736e-02 -5.04900446e-02 -2.85232266e-02 | -8.51586736e-02 -5.04900446e-02 -2.85232266e-02 39 -4.89609012e+00 -1.05122515e+01 8.72794326e+00 | -4.89609012e+00 -1.05122515e+01 8.72794326e+00 40 2.53392551e+01 -1.71144795e+01 1.89171779e+01 | 2.53392551e+01 -1.71144795e+01 1.89171779e+01 41 3.40703508e+01 -7.63962272e+01 -4.60990040e+01 | 3.40703508e+01 -7.63962272e+01 -4.60990040e+01 42 -2.43962584e-01 -2.23957996e-01 -3.77004832e-02 | -2.43962584e-01 -2.23957996e-01 -3.77004832e-02 43 2.62458092e-01 2.78874706e-01 5.29037582e-02 | 2.62458092e-01 2.78874706e-01 5.29037582e-02 44 -2.70799635e-02 -3.16629360e-02 -8.78157706e-03 | -2.70799635e-02 -3.16629360e-02 -8.78157706e-03 45 2.69208871e-02 2.99559606e-02 9.04583690e-03 | 2.69208871e-02 2.99559606e-02 9.04583690e-03 46 -3.50163152e+01 7.40147349e+01 4.28567862e+01 | -3.50163152e+01 7.40147349e+01 4.28567862e+01 47 8.95352432e-01 2.36379986e+00 3.27665473e+00 | 8.95352432e-01 2.36379986e+00 3.27665473e+00 48 1.19996886e-01 -1.96215004e+00 -7.88373641e-01 | 1.19996886e-01 -1.96215004e+00 -7.88373641e-01 49 -7.56881631e-01 1.07049862e+00 -3.89573906e+00 | -7.56881631e-01 1.07049862e+00 -3.89573906e+00 50 2.10149521e+00 -3.74523187e-02 -7.48395846e-01 | 2.10149521e+00 -3.74523187e-02 -7.48395846e-01 51 -2.02810548e-02 6.85079479e-03 -1.71722236e-02 | -2.02810548e-02 6.85079479e-03 -1.71722236e-02 52 4.96566444e+00 1.05696121e+01 -8.69063990e+00 | 4.96566444e+00 1.05696121e+01 -8.69063990e+00 53 -2.13874998e+00 -1.74765832e+00 1.31939055e+00 | -2.13874998e+00 -1.74765832e+00 1.31939055e+00 54 -1.12449456e+00 3.06221268e-01 5.68382907e+00 | -1.12449456e+00 3.06221268e-01 5.68382907e+00 55 2.32529342e-03 1.26771215e-03 9.84922000e-04 | 2.32529342e-03 1.26771215e-03 9.84922000e-04 56 1.34783504e-02 2.71147261e-02 4.44150517e-02 | 1.34783504e-02 2.71147261e-02 4.44150517e-02 57 -3.59099424e-02 5.25974409e-03 -1.68019560e-02 | -3.59099424e-02 5.25974409e-03 -1.68019560e-02 58 1.12753020e-02 -7.49802978e-01 1.39579301e+00 | 1.12753020e-02 -7.49802978e-01 1.39579301e+00 59 4.20114321e-03 1.48636936e-03 3.35471026e-03 | 4.20114321e-03 1.48636936e-03 3.35471026e-03 60 -1.47902779e+01 -1.03857316e+01 -1.91587576e+01 | -1.47902779e+01 -1.03857316e+01 -1.91587576e+01 61 1.48238083e+01 1.03783786e+01 1.91760114e+01 | 1.48238083e+01 1.03783786e+01 1.91760114e+01 62 -4.36697445e+00 -3.21433909e+00 -5.45072104e+00 | -4.36697445e+00 -3.21433909e+00 -5.45072104e+00 63 6.52492810e+00 4.95121852e+00 4.14453283e+00 | 6.52492810e+00 4.95121852e+00 4.14453283e+00 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MONOATOMIC STRUCTURE -- Species = Xe (Configuration in file "config-Xe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [41, 21, 52, 42, 12, 26, 55, 49, 9, 8, 61, 32, 4, 60, 43, 47, 29, 23, 51, 36, 38, 1, 48, 17, 59, 28, 5, 56, 25, 16, 62, 33, 11, 31, 35, 34, 19, 58, 20, 63, 50, 0, 3, 14, 54, 46, 45, 15, 22, 7, 40, 18, 2, 57, 44, 6, 27, 53, 37, 24, 13, 10, 30, 39] 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)) = 502175.635281 V(r_1,...,r_N) = 502175.635281 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 -5.29941887e+03 -2.07333999e-01 -8.32268322e+03 | -5.29941887e+03 -2.07333999e-01 -8.32268322e+03 1 4.48448112e+03 -5.34300131e+02 2.21144953e+03 | 4.48448112e+03 -5.34300131e+02 2.21144953e+03 2 -1.06708313e+02 -1.98591704e+01 -1.71709359e+02 | -1.06708313e+02 -1.98591704e+01 -1.71709359e+02 3 -1.68068507e+03 1.85301976e+02 -8.34683179e+02 | -1.68068507e+03 1.85301976e+02 -8.34683179e+02 4 3.99460220e+03 -2.07070877e+03 4.22740657e+03 | 3.99460220e+03 -2.07070877e+03 4.22740657e+03 5 8.59177821e+02 -2.51146391e+02 -9.89930066e+02 | 8.59177821e+02 -2.51146391e+02 -9.89930066e+02 6 -3.40523845e+03 2.34740931e+03 1.84519335e+03 | -3.40523845e+03 2.34740931e+03 1.84519335e+03 7 -7.33100556e+04 -6.34923434e+04 3.22215361e+04 | -7.33100556e+04 -6.34923434e+04 3.22215361e+04 8 -8.45297916e+01 -1.08564984e+02 -4.96535241e+01 | -8.45297916e+01 -1.08564984e+02 -4.96535241e+01 9 1.93733026e+04 -2.58183464e+04 -3.19171549e+04 | 1.93733026e+04 -2.58183464e+04 -3.19171549e+04 10 -4.76038285e+03 -5.52634686e+03 -5.15111840e+03 | -4.76038285e+03 -5.52634686e+03 -5.15111840e+03 11 5.14336098e+03 5.92240900e+03 4.52200893e+03 | 5.14336098e+03 5.92240900e+03 4.52200893e+03 12 1.67797963e+03 -2.06620316e+03 2.58609160e+03 | 1.67797963e+03 -2.06620316e+03 2.58609160e+03 13 1.59062815e+02 -3.62843387e+02 2.50991989e+02 | 1.59062815e+02 -3.62843387e+02 2.50991989e+02 14 -1.94205756e+04 2.68762240e+04 3.03952716e+04 | -1.94205756e+04 2.68762240e+04 3.03952716e+04 15 -3.47000297e+03 -4.69012437e+03 2.95960760e+03 | -3.47000297e+03 -4.69012437e+03 2.95960760e+03 16 -2.76330594e+01 1.26720430e+01 -7.57600562e+00 | -2.76330594e+01 1.26720430e+01 -7.57600562e+00 17 -5.11376868e+04 -3.30559994e+04 4.30626146e+04 | -5.11376868e+04 -3.30559994e+04 4.30626146e+04 18 5.52713347e+04 2.96046578e+04 -4.74601155e+04 | 5.52713347e+04 2.96046578e+04 -4.74601155e+04 19 -7.90553049e+05 6.91662964e+05 -3.06888017e+05 | -7.90553049e+05 6.91662964e+05 -3.06888017e+05 20 6.89033388e+04 5.94436268e+04 -3.45767573e+04 | 6.89033388e+04 5.94436268e+04 -3.45767573e+04 21 5.79552685e+03 3.90541179e+03 -1.79986057e+03 | 5.79552685e+03 3.90541179e+03 -1.79986057e+03 22 -4.38571631e+03 3.14559761e+03 3.91047732e+03 | -4.38571631e+03 3.14559761e+03 3.91047732e+03 23 1.45003425e+02 3.28341156e+02 4.11402313e+02 | 1.45003425e+02 3.28341156e+02 4.11402313e+02 24 5.05510896e+02 1.01484435e+03 -6.74636403e+02 | 5.05510896e+02 1.01484435e+03 -6.74636403e+02 25 1.29255131e+05 -9.33228486e+04 -2.87340008e+04 | 1.29255131e+05 -9.33228486e+04 -2.87340008e+04 26 -2.44456615e+02 9.54744166e+02 -2.16987320e+03 | -2.44456615e+02 9.54744166e+02 -2.16987320e+03 27 1.28098152e+03 3.35859075e+02 6.44833281e+02 | 1.28098152e+03 3.35859075e+02 6.44833281e+02 28 -1.66129978e+03 9.43930078e+02 -8.09405584e+03 | -1.66129978e+03 9.43930078e+02 -8.09405584e+03 29 1.19064269e+04 -7.63604302e+03 -9.05845188e+02 | 1.19064269e+04 -7.63604302e+03 -9.05845188e+02 30 6.60246451e+05 -5.99497649e+05 3.37082949e+05 | 6.60246451e+05 -5.99497649e+05 3.37082949e+05 31 -7.67087790e+04 4.51079371e+04 -3.57089822e+04 | -7.67087790e+04 4.51079371e+04 -3.57089822e+04 32 -5.30006910e+03 -4.45349617e+03 -3.63704763e+03 | -5.30006910e+03 -4.45349617e+03 -3.63704763e+03 33 9.47545399e+03 -1.10800984e+04 -6.29115331e+03 | 9.47545399e+03 -1.10800984e+04 -6.29115331e+03 34 -1.71609249e+02 -2.53759261e+02 -6.07266244e+02 | -1.71609249e+02 -2.53759261e+02 -6.07266244e+02 35 9.71819364e+02 -5.00711989e+02 1.71798129e+03 | 9.71819364e+02 -5.00711989e+02 1.71798129e+03 36 -6.15407799e+02 -1.79177538e+03 -1.20249503e+03 | -6.15407799e+02 -1.79177538e+03 -1.20249503e+03 37 7.65642290e+02 1.59692073e+03 1.58934457e+03 | 7.65642290e+02 1.59692073e+03 1.58934457e+03 38 -6.33096201e+03 1.43024828e+04 1.03175958e+04 | -6.33096201e+03 1.43024828e+04 1.03175958e+04 39 -2.96221057e+03 -5.78144159e+03 6.07177727e+03 | -2.96221057e+03 -5.78144159e+03 6.07177727e+03 40 -5.23021480e+04 -1.50075681e+05 -9.90333745e+04 | -5.23021480e+04 -1.50075681e+05 -9.90333745e+04 41 5.33944679e+04 1.49345862e+05 9.64142851e+04 | 5.33944679e+04 1.49345862e+05 9.64142851e+04 42 -1.01752846e+03 -2.24970166e+03 8.39081550e+01 | -1.01752846e+03 -2.24970166e+03 8.39081550e+01 43 2.66940386e+03 1.12355078e+03 5.25591406e+01 | 2.66940386e+03 1.12355078e+03 5.25591406e+01 44 8.34549339e+01 -2.14248753e+02 1.03567444e+02 | 8.34549339e+01 -2.14248753e+02 1.03567444e+02 45 6.88976689e+01 6.90853414e+01 5.17355293e+01 | 6.88976689e+01 6.90853414e+01 5.17355293e+01 46 -1.27671161e+03 4.36929083e+02 2.39956543e+03 | -1.27671161e+03 4.36929083e+02 2.39956543e+03 47 1.19304339e+02 1.64452880e+02 1.56920805e+02 | 1.19304339e+02 1.64452880e+02 1.56920805e+02 48 -1.06388445e+02 5.75164142e+01 1.90294765e+01 | -1.06388445e+02 5.75164142e+01 1.90294765e+01 49 1.48249434e+04 -3.55929314e+04 -2.97031503e+04 | 1.48249434e+04 -3.55929314e+04 -2.97031503e+04 50 -1.88517307e+03 1.51610214e+03 1.06831668e+03 | -1.88517307e+03 1.51610214e+03 1.06831668e+03 51 -6.76655548e+00 1.20571297e+02 7.93098554e+01 | -6.76655548e+00 1.20571297e+02 7.93098554e+01 52 3.05204804e+03 6.30202315e+03 -4.90486272e+03 | 3.05204804e+03 6.30202315e+03 -4.90486272e+03 53 3.14913802e+00 7.45670267e+01 1.40736143e+02 | 3.14913802e+00 7.45670267e+01 1.40736143e+02 54 -1.92723195e+04 3.16157006e+04 2.48203869e+04 | -1.92723195e+04 3.16157006e+04 2.48203869e+04 55 3.30322860e+03 4.89344311e+03 4.45829825e+03 | 3.30322860e+03 4.89344311e+03 4.45829825e+03 56 8.11781271e+02 -8.54034746e+02 1.84884188e+03 | 8.11781271e+02 -8.54034746e+02 1.84884188e+03 57 6.19232349e+05 -2.00339599e+06 -1.88068177e+06 | 6.19232349e+05 -2.00339599e+06 -1.88068177e+06 58 6.80816169e+04 -3.48811363e+04 3.88756434e+04 | 6.80816169e+04 -3.48811363e+04 3.88756434e+04 59 1.53943476e+03 1.81509634e+03 2.32128591e+03 | 1.53943476e+03 1.81509634e+03 2.32128591e+03 60 7.52308911e+03 -3.97792841e+03 5.53231713e+03 | 7.52308911e+03 -3.97792841e+03 5.53231713e+03 61 1.48453265e+02 1.08857003e+02 1.61758483e+02 | 1.48453265e+02 1.08857003e+02 1.61758483e+02 62 -6.27610769e+05 2.00796159e+06 1.87577884e+06 | -6.27610769e+05 2.00796159e+06 1.87577884e+06 63 4.40712531e+01 2.59798016e+02 1.21939984e+02 | 4.40712531e+01 2.59798016e+02 1.21939984e+02 ------------------------------------------------------------------------------------------------------------------------- PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------- MIXED STRUCTURE -- Species = Ar C H He Xe (Configuration in file "config-ArCHHeXe.xyz") ------------------------------------------------------------------------------------------------------------------------- Permutation list = [48, 7, 29, 41, 18, 32, 51, 1, 12, 15, 61, 59, 8, 55, 63, 9, 47, 36, 4, 23, 46, 27, 39, 19, 52, 45, 37, 21, 38, 2, 50, 62, 5, 43, 60, 54, 17, 26, 28, 22, 40, 3, 56, 33, 57, 25, 20, 16, 0, 49, 30, 6, 24, 53, 35, 13, 42, 44, 58, 11, 34, 10, 31, 14] 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)) = 6133.09107878 V(r_1,...,r_N) = 6133.09107878 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 -1.33431801e+01 -9.76240124e+00 -3.91639955e+00 | -1.33431801e+01 -9.76240124e+00 -3.91639955e+00 1 -2.13009697e+01 -1.48108735e+01 -5.84592362e+01 | -2.13009697e+01 -1.48108735e+01 -5.84592362e+01 2 -2.12955640e+01 -7.79584253e+01 -1.07242312e+02 | -2.12955640e+01 -7.79584253e+01 -1.07242312e+02 3 1.99400178e+01 1.04566126e+02 8.18497775e+01 | 1.99400178e+01 1.04566126e+02 8.18497775e+01 4 2.11426589e+01 -2.40472267e+01 3.15450656e+01 | 2.11426589e+01 -2.40472267e+01 3.15450656e+01 5 1.27498567e+01 2.83813261e+00 7.95281049e+00 | 1.27498567e+01 2.83813261e+00 7.95281049e+00 6 -2.49587893e+03 -2.23137129e+03 -4.84344842e+03 | -2.49587893e+03 -2.23137129e+03 -4.84344842e+03 7 9.33983227e+02 2.95592857e+03 4.36778057e+03 | 9.33983227e+02 2.95592857e+03 4.36778057e+03 8 -1.37448666e+00 -1.00756383e+00 -1.18809807e+00 | -1.37448666e+00 -1.00756383e+00 -1.18809807e+00 9 -6.52695825e+00 4.56522310e+00 -5.19486197e+00 | -6.52695825e+00 4.56522310e+00 -5.19486197e+00 10 -3.91013655e-03 2.95043357e-03 9.28593523e-03 | -3.91013655e-03 2.95043357e-03 9.28593523e-03 11 1.43971314e-01 -3.03704455e-01 -2.45846012e-01 | 1.43971314e-01 -3.03704455e-01 -2.45846012e-01 12 -8.61980491e+02 -1.58772998e+03 -1.86563849e+03 | -8.61980491e+02 -1.58772998e+03 -1.86563849e+03 13 8.69970129e+02 1.58404449e+03 1.87200437e+03 | 8.69970129e+02 1.58404449e+03 1.87200437e+03 14 2.03379132e+01 -9.56016971e+00 1.63885879e+01 | 2.03379132e+01 -9.56016971e+00 1.63885879e+01 15 2.66879519e+00 -4.64607022e+00 2.29055702e+00 | 2.66879519e+00 -4.64607022e+00 2.29055702e+00 16 -7.61700974e-01 -7.69226148e-01 -5.83524280e-01 | -7.61700974e-01 -7.69226148e-01 -5.83524280e-01 17 -1.22166547e+04 -8.61147585e+03 1.77708248e+04 | -1.22166547e+04 -8.61147585e+03 1.77708248e+04 18 1.22547473e+04 8.64366637e+03 -1.78399082e+04 | 1.22547473e+04 8.64366637e+03 -1.78399082e+04 19 -3.19421905e+00 2.76213722e+00 -2.31884867e+00 | -3.19421905e+00 2.76213722e+00 -2.31884867e+00 20 3.27632814e+01 -3.75370132e+01 3.61997274e+01 | 3.27632814e+01 -3.75370132e+01 3.61997274e+01 21 -6.27656102e+01 1.30133872e+02 -6.66301890e+01 | -6.27656102e+01 1.30133872e+02 -6.66301890e+01 22 -7.21435664e+01 3.52354548e+00 3.04629396e+01 | -7.21435664e+01 3.52354548e+00 3.04629396e+01 23 -1.37521344e+00 1.11208346e+00 1.53665888e+00 | -1.37521344e+00 1.11208346e+00 1.53665888e+00 24 9.66129848e-02 -4.02291383e-02 1.22013635e-02 | 9.66129848e-02 -4.02291383e-02 1.22013635e-02 25 5.55854530e+02 -9.54143289e+02 -3.58396058e+03 | 5.55854530e+02 -9.54143289e+02 -3.58396058e+03 26 -1.61360940e-01 -8.24774416e-02 -1.88812656e-01 | -1.61360940e-01 -8.24774416e-02 -1.88812656e-01 27 1.51724361e-01 1.65250189e-01 8.63760574e-02 | 1.51724361e-01 1.65250189e-01 8.63760574e-02 28 -4.40869888e+02 -1.99897601e+02 -8.97912199e+01 | -4.40869888e+02 -1.99897601e+02 -8.97912199e+01 29 4.66117316e+02 1.87698165e+02 6.49407630e+01 | 4.66117316e+02 1.87698165e+02 6.49407630e+01 30 -5.58207992e+02 9.53018904e+02 3.57904813e+03 | -5.58207992e+02 9.53018904e+02 3.57904813e+03 31 5.40105957e+00 3.56164134e+00 5.19342096e+00 | 5.40105957e+00 3.56164134e+00 5.19342096e+00 32 -1.34606792e-02 -4.28778790e-02 2.90159318e-02 | -1.34606792e-02 -4.28778790e-02 2.90159318e-02 33 -8.61828250e+02 5.11432023e+02 5.42659158e+01 | -8.61828250e+02 5.11432023e+02 5.42659158e+01 34 1.54817345e+03 -7.04908297e+02 5.04079261e+02 | 1.54817345e+03 -7.04908297e+02 5.04079261e+02 35 2.43117436e+02 -2.25885261e+02 -1.63286285e+02 | 2.43117436e+02 -2.25885261e+02 -1.63286285e+02 36 8.42896980e+02 -5.16186947e+02 -4.64922990e+01 | 8.42896980e+02 -5.16186947e+02 -4.64922990e+01 37 -1.95975860e+01 -2.00465094e+01 1.70899210e+01 | -1.95975860e+01 -2.00465094e+01 1.70899210e+01 38 -7.15583341e+02 -1.08575204e+03 -1.61771503e+03 | -7.15583341e+02 -1.08575204e+03 -1.61771503e+03 39 7.15539226e+02 1.08553828e+03 1.61794793e+03 | 7.15539226e+02 1.08553828e+03 1.61794793e+03 40 1.78611526e+01 2.71571892e+00 -9.99857843e+00 | 1.78611526e+01 2.71571892e+00 -9.99857843e+00 41 -1.34292681e+00 9.94836529e-01 -1.47342467e+00 | -1.34292681e+00 9.94836529e-01 -1.47342467e+00 42 2.25512491e-01 -2.51729462e-01 -1.60681774e-01 | 2.25512491e-01 -2.51729462e-01 -1.60681774e-01 43 4.20884189e+00 -2.84663600e-01 -2.96104683e+00 | 4.20884189e+00 -2.84663600e-01 -2.96104683e+00 44 -8.28809982e+01 -8.89450520e+01 -9.51463212e+00 | -8.28809982e+01 -8.89450520e+01 -9.51463212e+00 45 8.42637777e+01 8.79535728e+01 1.09603141e+01 | 8.42637777e+01 8.79535728e+01 1.09603141e+01 46 1.75349625e+01 1.53756087e+01 -1.59299229e+01 | 1.75349625e+01 1.53756087e+01 -1.59299229e+01 47 -2.76467878e-01 -3.68882179e+00 1.39094385e+01 | -2.76467878e-01 -3.68882179e+00 1.39094385e+01 48 -5.21085112e+00 8.40913287e+00 2.94640142e+00 | -5.21085112e+00 8.40913287e+00 2.94640142e+00 49 5.99754806e+01 -3.54326297e+01 -5.16391275e+01 | 5.99754806e+01 -3.54326297e+01 -5.16391275e+01 50 -5.90073585e-01 6.61279554e+00 -2.44449514e+01 | -5.90073585e-01 6.61279554e+00 -2.44449514e+01 51 -1.46783096e+03 1.15641013e+03 -9.01126941e+02 | -1.46783096e+03 1.15641013e+03 -9.01126941e+02 52 -3.44873718e+02 1.28024974e+02 1.89858444e+02 | -3.44873718e+02 1.28024974e+02 1.89858444e+02 53 -4.41732302e+01 -9.67392068e+00 4.10352896e+01 | -4.41732302e+01 -9.67392068e+00 4.10352896e+01 54 -8.60332332e+01 9.64883095e+00 5.54949836e+01 | -8.60332332e+01 9.64883095e+00 5.54949836e+01 55 7.48444332e+00 1.19081622e+01 5.44613562e+00 | 7.48444332e+00 1.19081622e+01 5.44613562e+00 56 6.22191736e+01 -1.25795493e+02 8.72705527e+00 | 6.22191736e+01 -1.25795493e+02 8.72705527e+00 57 2.77917612e+03 -1.34046991e+03 -2.09842150e+03 | 2.77917612e+03 -1.34046991e+03 -2.09842150e+03 58 -1.88921621e+01 1.34212244e+01 2.36071603e+01 | -1.88921621e+01 1.34212244e+01 2.36071603e+01 59 4.31541895e-02 4.24861626e-02 5.79707895e-02 | 4.31541895e-02 4.24861626e-02 5.79707895e-02 60 1.46384423e+02 -5.28453455e+02 1.85875513e+02 | 1.46384423e+02 -5.28453455e+02 1.85875513e+02 61 9.98307427e-02 1.78178356e-02 9.44045127e-02 | 9.98307427e-02 1.78178356e-02 9.44045127e-02 62 -1.30589159e+03 8.18382235e+02 2.79782315e+03 | -1.30589159e+03 8.18382235e+02 2.79782315e+03 63 7.58514525e+00 1.64857141e+01 1.45051122e+01 | 7.58514525e+00 1.64857141e+01 1.45051122e+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.