!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) 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. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : model_He_P_AbIn__MO_126942667206_001 Supported species : He random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTT (Configuration in file "config-He-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -5387.67582881 2^p V(r_1,...,r_N) = -5387.67596876 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.94529353e+02 3.87138015e+02 2.36087753e+02 | 2.94529353e+02 3.87138015e+02 2.36087753e+02 1 -3.20574606e+02 -2.15015313e+02 2.96978154e+02 | -3.20574606e+02 -2.15015313e+02 2.96978154e+02 2 -2.53500417e+02 2.97491456e+02 -3.00988362e+02 | -2.53500417e+02 2.97491456e+02 -3.00988362e+02 3 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 | 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 4 2.94529353e+02 3.87138015e+02 2.36087753e+02 | 2.94529353e+02 3.87138015e+02 2.36087753e+02 5 -3.20574606e+02 -2.15015313e+02 2.96978154e+02 | -3.20574606e+02 -2.15015313e+02 2.96978154e+02 6 -2.53500417e+02 2.97491456e+02 -3.00988362e+02 | -2.53500417e+02 2.97491456e+02 -3.00988362e+02 7 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 | 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 8 2.94529478e+02 3.87137169e+02 2.36087339e+02 | 2.94529353e+02 3.87138015e+02 2.36087753e+02 ERR 9 -3.20574606e+02 -2.15015312e+02 2.96978154e+02 | -3.20574606e+02 -2.15015313e+02 2.96978154e+02 10 -2.53500417e+02 2.97491456e+02 -3.00988362e+02 | -2.53500417e+02 2.97491456e+02 -3.00988362e+02 11 2.79545545e+02 -4.69613313e+02 -2.32077131e+02 | 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 ERR 12 2.94529478e+02 3.87137169e+02 2.36087339e+02 | 2.94529353e+02 3.87138015e+02 2.36087753e+02 ERR 13 -3.20574606e+02 -2.15015312e+02 2.96978154e+02 | -3.20574606e+02 -2.15015313e+02 2.96978154e+02 14 -2.53500417e+02 2.97491456e+02 -3.00988362e+02 | -2.53500417e+02 2.97491456e+02 -3.00988362e+02 15 2.79545545e+02 -4.69613313e+02 -2.32077131e+02 | 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 ERR 16 2.94529353e+02 3.87138015e+02 2.36087753e+02 | 2.94529353e+02 3.87138015e+02 2.36087753e+02 17 -3.20574606e+02 -2.15015312e+02 2.96978154e+02 | -3.20574606e+02 -2.15015313e+02 2.96978154e+02 18 -2.53500417e+02 2.97491456e+02 -3.00988362e+02 | -2.53500417e+02 2.97491456e+02 -3.00988362e+02 19 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 | 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 20 2.94529353e+02 3.87138015e+02 2.36087753e+02 | 2.94529353e+02 3.87138015e+02 2.36087753e+02 21 -3.20574606e+02 -2.15015312e+02 2.96978154e+02 | -3.20574606e+02 -2.15015313e+02 2.96978154e+02 22 -2.53500417e+02 2.97491456e+02 -3.00988362e+02 | -2.53500417e+02 2.97491456e+02 -3.00988362e+02 23 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 | 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 24 2.94529478e+02 3.87137169e+02 2.36087339e+02 | 2.94529353e+02 3.87138015e+02 2.36087753e+02 ERR 25 -3.20574606e+02 -2.15015313e+02 2.96978154e+02 | -3.20574606e+02 -2.15015313e+02 2.96978154e+02 26 -2.53500417e+02 2.97491456e+02 -3.00988362e+02 | -2.53500417e+02 2.97491456e+02 -3.00988362e+02 27 2.79545545e+02 -4.69613313e+02 -2.32077131e+02 | 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 ERR 28 2.94529478e+02 3.87137169e+02 2.36087339e+02 | 2.94529353e+02 3.87138015e+02 2.36087753e+02 ERR 29 -3.20574606e+02 -2.15015313e+02 2.96978154e+02 | -3.20574606e+02 -2.15015313e+02 2.96978154e+02 30 -2.53500417e+02 2.97491456e+02 -3.00988362e+02 | -2.53500417e+02 2.97491456e+02 -3.00988362e+02 31 2.79545545e+02 -4.69613313e+02 -2.32077131e+02 | 2.79545670e+02 -4.69614158e+02 -2.32077545e+02 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TTF (Configuration in file "config-He-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -416.413025655 2^p V(r_1,...,r_N) = -416.413025655 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -2.22352284e+00 -6.36844275e+00 5.42361581e+01 | -2.22352284e+00 -6.36844275e+00 5.42361581e+01 1 7.02268443e+00 9.80899766e+00 5.79581169e+01 | 7.02268443e+00 9.80899766e+00 5.79581169e+01 2 5.46739455e+00 -1.29339141e+01 -5.62261200e+01 | 5.46739455e+00 -1.29339141e+01 -5.62261200e+01 3 -1.02665561e+01 9.49335916e+00 -5.59681550e+01 | -1.02665561e+01 9.49335916e+00 -5.59681550e+01 4 -2.22352284e+00 -6.36844275e+00 5.42361581e+01 | -2.22352284e+00 -6.36844275e+00 5.42361581e+01 5 7.02268443e+00 9.80899766e+00 5.79581169e+01 | 7.02268443e+00 9.80899766e+00 5.79581169e+01 6 5.46739455e+00 -1.29339141e+01 -5.62261200e+01 | 5.46739455e+00 -1.29339141e+01 -5.62261200e+01 7 -1.02665561e+01 9.49335916e+00 -5.59681550e+01 | -1.02665561e+01 9.49335916e+00 -5.59681550e+01 8 -2.22352284e+00 -6.36844275e+00 5.42361581e+01 | -2.22352284e+00 -6.36844275e+00 5.42361581e+01 9 7.02268443e+00 9.80899766e+00 5.79581169e+01 | 7.02268443e+00 9.80899766e+00 5.79581169e+01 10 5.46739455e+00 -1.29339141e+01 -5.62261200e+01 | 5.46739455e+00 -1.29339141e+01 -5.62261200e+01 11 -1.02665561e+01 9.49335916e+00 -5.59681550e+01 | -1.02665561e+01 9.49335916e+00 -5.59681550e+01 12 -2.22352284e+00 -6.36844275e+00 5.42361581e+01 | -2.22352284e+00 -6.36844275e+00 5.42361581e+01 13 7.02268443e+00 9.80899766e+00 5.79581169e+01 | 7.02268443e+00 9.80899766e+00 5.79581169e+01 14 5.46739455e+00 -1.29339141e+01 -5.62261200e+01 | 5.46739455e+00 -1.29339141e+01 -5.62261200e+01 15 -1.02665561e+01 9.49335916e+00 -5.59681550e+01 | -1.02665561e+01 9.49335916e+00 -5.59681550e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFT (Configuration in file "config-He-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -379.185226429 2^p V(r_1,...,r_N) = -379.185226429 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 3.42012409e+00 4.47514944e+01 2.47686522e+01 | 3.42012409e+00 4.47514944e+01 2.47686522e+01 1 -2.79445402e+01 -4.08652985e+01 4.19773267e+01 | -2.79445402e+01 -4.08652985e+01 4.19773267e+01 2 -1.20445414e+00 4.24476168e+01 -2.72711323e+01 | -1.20445414e+00 4.24476168e+01 -2.72711323e+01 3 2.57288702e+01 -4.63338127e+01 -3.94748466e+01 | 2.57288702e+01 -4.63338127e+01 -3.94748466e+01 4 3.42012409e+00 4.47514944e+01 2.47686522e+01 | 3.42012409e+00 4.47514944e+01 2.47686522e+01 5 -2.79445402e+01 -4.08652985e+01 4.19773267e+01 | -2.79445402e+01 -4.08652985e+01 4.19773267e+01 6 -1.20445414e+00 4.24476168e+01 -2.72711323e+01 | -1.20445414e+00 4.24476168e+01 -2.72711323e+01 7 2.57288702e+01 -4.63338127e+01 -3.94748466e+01 | 2.57288702e+01 -4.63338127e+01 -3.94748466e+01 8 3.42012409e+00 4.47514944e+01 2.47686522e+01 | 3.42012409e+00 4.47514944e+01 2.47686522e+01 9 -2.79445402e+01 -4.08652985e+01 4.19773267e+01 | -2.79445402e+01 -4.08652985e+01 4.19773267e+01 10 -1.20445414e+00 4.24476168e+01 -2.72711323e+01 | -1.20445414e+00 4.24476168e+01 -2.72711323e+01 11 2.57288702e+01 -4.63338127e+01 -3.94748466e+01 | 2.57288702e+01 -4.63338127e+01 -3.94748466e+01 12 3.42012409e+00 4.47514944e+01 2.47686522e+01 | 3.42012409e+00 4.47514944e+01 2.47686522e+01 13 -2.79445402e+01 -4.08652985e+01 4.19773267e+01 | -2.79445402e+01 -4.08652985e+01 4.19773267e+01 14 -1.20445414e+00 4.24476168e+01 -2.72711323e+01 | -1.20445414e+00 4.24476168e+01 -2.72711323e+01 15 2.57288702e+01 -4.63338127e+01 -3.94748466e+01 | 2.57288702e+01 -4.63338127e+01 -3.94748466e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = TFF (Configuration in file "config-He-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -216.158131917 2^p V(r_1,...,r_N) = -216.158131917 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -4.00630061e+00 5.40710061e+01 6.10738594e+01 | -4.00630061e+00 5.40710061e+01 6.10738594e+01 1 7.11269004e-01 -7.82373258e+01 6.37345160e+01 | 7.11269004e-01 -7.82373258e+01 6.37345160e+01 2 -1.14171750e+01 7.78238617e+01 -6.75601615e+01 | -1.14171750e+01 7.78238617e+01 -6.75601615e+01 3 1.47122066e+01 -5.36575420e+01 -5.72482139e+01 | 1.47122066e+01 -5.36575420e+01 -5.72482139e+01 4 -4.00630061e+00 5.40710061e+01 6.10738594e+01 | -4.00630061e+00 5.40710061e+01 6.10738594e+01 5 7.11269004e-01 -7.82373258e+01 6.37345160e+01 | 7.11269004e-01 -7.82373258e+01 6.37345160e+01 6 -1.14171750e+01 7.78238617e+01 -6.75601615e+01 | -1.14171750e+01 7.78238617e+01 -6.75601615e+01 7 1.47122066e+01 -5.36575420e+01 -5.72482139e+01 | 1.47122066e+01 -5.36575420e+01 -5.72482139e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTT (Configuration in file "config-He-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -562.033046833 2^p V(r_1,...,r_N) = -562.033046833 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.66362875e+01 5.86378767e+01 2.04189292e+01 | 7.66362875e+01 5.86378767e+01 2.04189292e+01 1 -7.64680293e+01 -7.95950452e+01 7.39087031e+01 | -7.64680293e+01 -7.95950452e+01 7.39087031e+01 2 -7.01732942e+01 6.69358112e+01 -5.46977037e+01 | -7.01732942e+01 6.69358112e+01 -5.46977037e+01 3 7.00050361e+01 -4.59786427e+01 -3.96299286e+01 | 7.00050361e+01 -4.59786427e+01 -3.96299286e+01 4 7.66362875e+01 5.86378767e+01 2.04189292e+01 | 7.66362875e+01 5.86378767e+01 2.04189292e+01 5 -7.64680293e+01 -7.95950452e+01 7.39087031e+01 | -7.64680293e+01 -7.95950452e+01 7.39087031e+01 6 -7.01732942e+01 6.69358112e+01 -5.46977037e+01 | -7.01732942e+01 6.69358112e+01 -5.46977037e+01 7 7.00050361e+01 -4.59786427e+01 -3.96299286e+01 | 7.00050361e+01 -4.59786427e+01 -3.96299286e+01 8 7.66362875e+01 5.86378767e+01 2.04189292e+01 | 7.66362875e+01 5.86378767e+01 2.04189292e+01 9 -7.64680293e+01 -7.95950452e+01 7.39087031e+01 | -7.64680293e+01 -7.95950452e+01 7.39087031e+01 10 -7.01732942e+01 6.69358112e+01 -5.46977037e+01 | -7.01732942e+01 6.69358112e+01 -5.46977037e+01 11 7.00050361e+01 -4.59786427e+01 -3.96299286e+01 | 7.00050361e+01 -4.59786427e+01 -3.96299286e+01 12 7.66362875e+01 5.86378767e+01 2.04189292e+01 | 7.66362875e+01 5.86378767e+01 2.04189292e+01 13 -7.64680293e+01 -7.95950452e+01 7.39087031e+01 | -7.64680293e+01 -7.95950452e+01 7.39087031e+01 14 -7.01732942e+01 6.69358112e+01 -5.46977037e+01 | -7.01732942e+01 6.69358112e+01 -5.46977037e+01 15 7.00050361e+01 -4.59786427e+01 -3.96299286e+01 | 7.00050361e+01 -4.59786427e+01 -3.96299286e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FTF (Configuration in file "config-He-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -143.357842443 2^p V(r_1,...,r_N) = -143.357842443 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 2.91759168e+01 2.35228598e+01 4.42268325e+01 | 2.91759168e+01 2.35228598e+01 4.42268325e+01 1 -5.10490742e+01 -2.78373813e+01 4.48381165e+01 | -5.10490742e+01 -2.78373813e+01 4.48381165e+01 2 -3.35739448e+01 2.11201525e+01 -4.00835320e+01 | -3.35739448e+01 2.11201525e+01 -4.00835320e+01 3 5.54471021e+01 -1.68056310e+01 -4.89814170e+01 | 5.54471021e+01 -1.68056310e+01 -4.89814170e+01 4 2.91759168e+01 2.35228598e+01 4.42268325e+01 | 2.91759168e+01 2.35228598e+01 4.42268325e+01 5 -5.10490742e+01 -2.78373813e+01 4.48381165e+01 | -5.10490742e+01 -2.78373813e+01 4.48381165e+01 6 -3.35739448e+01 2.11201525e+01 -4.00835320e+01 | -3.35739448e+01 2.11201525e+01 -4.00835320e+01 7 5.54471021e+01 -1.68056310e+01 -4.89814170e+01 | 5.54471021e+01 -1.68056310e+01 -4.89814170e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = He, PBC = FFT (Configuration in file "config-He-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -187.885069929 2^p V(r_1,...,r_N) = -187.885069929 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 4.67186007e+01 4.05295517e+01 3.19235582e+01 | 4.67186007e+01 4.05295517e+01 3.19235582e+01 1 -4.62316227e+01 -4.84121279e+01 3.75867810e+01 | -4.62316227e+01 -4.84121279e+01 3.75867810e+01 2 -7.76055406e+01 6.32237274e+01 -3.66960610e+01 | -7.76055406e+01 6.32237274e+01 -3.66960610e+01 3 7.71185626e+01 -5.53411512e+01 -3.28142782e+01 | 7.71185626e+01 -5.53411512e+01 -3.28142782e+01 4 4.67186007e+01 4.05295517e+01 3.19235582e+01 | 4.67186007e+01 4.05295517e+01 3.19235582e+01 5 -4.62316227e+01 -4.84121279e+01 3.75867810e+01 | -4.62316227e+01 -4.84121279e+01 3.75867810e+01 6 -7.76055406e+01 6.32237274e+01 -3.66960610e+01 | -7.76055406e+01 6.32237274e+01 -3.66960610e+01 7 7.71185626e+01 -5.53411512e+01 -3.28142782e+01 | 7.71185626e+01 -5.53411512e+01 -3.28142782e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to This is an error in the implementation of the model.