!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_SmirnovaKuskinStarikov_2013_UMoXe__MO_679329885632_005 Supported species : Mo U Xe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTT (Configuration in file "config-Mo-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)) = 291.8772176473181 2^p V(r_1,...,r_N) = 291.8772176473157 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 -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 | -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 1 -7.92413535e-01 1.58932307e+00 -3.59908101e+00 | -7.92413535e-01 1.58932307e+00 -3.59908101e+00 2 5.08814373e-01 -1.13931117e+00 1.90885729e+00 | 5.08814373e-01 -1.13931117e+00 1.90885729e+00 3 1.31011375e+00 2.35096168e+00 3.00387206e+00 | 1.31011375e+00 2.35096168e+00 3.00387206e+00 4 -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 | -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 5 -7.92413535e-01 1.58932307e+00 -3.59908101e+00 | -7.92413535e-01 1.58932307e+00 -3.59908101e+00 6 5.08814373e-01 -1.13931117e+00 1.90885729e+00 | 5.08814373e-01 -1.13931117e+00 1.90885729e+00 7 1.31011375e+00 2.35096168e+00 3.00387206e+00 | 1.31011375e+00 2.35096168e+00 3.00387206e+00 8 -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 | -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 9 -7.92413535e-01 1.58932307e+00 -3.59908101e+00 | -7.92413535e-01 1.58932307e+00 -3.59908101e+00 10 5.08814373e-01 -1.13931117e+00 1.90885729e+00 | 5.08814373e-01 -1.13931117e+00 1.90885729e+00 11 1.31011375e+00 2.35096168e+00 3.00387206e+00 | 1.31011375e+00 2.35096168e+00 3.00387206e+00 12 -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 | -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 13 -7.92413535e-01 1.58932307e+00 -3.59908101e+00 | -7.92413535e-01 1.58932307e+00 -3.59908101e+00 14 5.08814373e-01 -1.13931117e+00 1.90885729e+00 | 5.08814373e-01 -1.13931117e+00 1.90885729e+00 15 1.31011375e+00 2.35096168e+00 3.00387206e+00 | 1.31011375e+00 2.35096168e+00 3.00387206e+00 16 -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 | -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 17 -7.92413535e-01 1.58932307e+00 -3.59908101e+00 | -7.92413535e-01 1.58932307e+00 -3.59908101e+00 18 5.08814373e-01 -1.13931117e+00 1.90885729e+00 | 5.08814373e-01 -1.13931117e+00 1.90885729e+00 19 1.31011375e+00 2.35096168e+00 3.00387206e+00 | 1.31011375e+00 2.35096168e+00 3.00387206e+00 20 -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 | -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 21 -7.92413535e-01 1.58932307e+00 -3.59908101e+00 | -7.92413535e-01 1.58932307e+00 -3.59908101e+00 22 5.08814373e-01 -1.13931117e+00 1.90885729e+00 | 5.08814373e-01 -1.13931117e+00 1.90885729e+00 23 1.31011375e+00 2.35096168e+00 3.00387206e+00 | 1.31011375e+00 2.35096168e+00 3.00387206e+00 24 -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 | -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 25 -7.92413535e-01 1.58932307e+00 -3.59908101e+00 | -7.92413535e-01 1.58932307e+00 -3.59908101e+00 26 5.08814373e-01 -1.13931117e+00 1.90885729e+00 | 5.08814373e-01 -1.13931117e+00 1.90885729e+00 27 1.31011375e+00 2.35096168e+00 3.00387206e+00 | 1.31011375e+00 2.35096168e+00 3.00387206e+00 28 -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 | -1.02651459e+00 -2.80097359e+00 -1.31364834e+00 29 -7.92413535e-01 1.58932307e+00 -3.59908101e+00 | -7.92413535e-01 1.58932307e+00 -3.59908101e+00 30 5.08814373e-01 -1.13931117e+00 1.90885729e+00 | 5.08814373e-01 -1.13931117e+00 1.90885729e+00 31 1.31011375e+00 2.35096168e+00 3.00387206e+00 | 1.31011375e+00 2.35096168e+00 3.00387206e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TTF (Configuration in file "config-Mo-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)) = 64.61385867636534 2^p V(r_1,...,r_N) = 64.6138586763656 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 6.56289147e-01 -4.04341517e+00 -2.81000221e+01 | 6.56289147e-01 -4.04341517e+00 -2.81000221e+01 1 -5.91936640e-01 3.68543650e+00 -2.80908452e+01 | -5.91936640e-01 3.68543650e+00 -2.80908452e+01 2 1.22074623e+00 -3.58987387e+00 2.84983743e+01 | 1.22074623e+00 -3.58987387e+00 2.84983743e+01 3 -1.28509874e+00 3.94785254e+00 2.76924929e+01 | -1.28509874e+00 3.94785254e+00 2.76924929e+01 4 6.56289147e-01 -4.04341517e+00 -2.81000221e+01 | 6.56289147e-01 -4.04341517e+00 -2.81000221e+01 5 -5.91936640e-01 3.68543650e+00 -2.80908452e+01 | -5.91936640e-01 3.68543650e+00 -2.80908452e+01 6 1.22074623e+00 -3.58987387e+00 2.84983743e+01 | 1.22074623e+00 -3.58987387e+00 2.84983743e+01 7 -1.28509874e+00 3.94785254e+00 2.76924929e+01 | -1.28509874e+00 3.94785254e+00 2.76924929e+01 8 6.56289147e-01 -4.04341517e+00 -2.81000221e+01 | 6.56289147e-01 -4.04341517e+00 -2.81000221e+01 9 -5.91936640e-01 3.68543650e+00 -2.80908452e+01 | -5.91936640e-01 3.68543650e+00 -2.80908452e+01 10 1.22074623e+00 -3.58987387e+00 2.84983743e+01 | 1.22074623e+00 -3.58987387e+00 2.84983743e+01 11 -1.28509874e+00 3.94785254e+00 2.76924929e+01 | -1.28509874e+00 3.94785254e+00 2.76924929e+01 12 6.56289147e-01 -4.04341517e+00 -2.81000221e+01 | 6.56289147e-01 -4.04341517e+00 -2.81000221e+01 13 -5.91936640e-01 3.68543650e+00 -2.80908452e+01 | -5.91936640e-01 3.68543650e+00 -2.80908452e+01 14 1.22074623e+00 -3.58987387e+00 2.84983743e+01 | 1.22074623e+00 -3.58987387e+00 2.84983743e+01 15 -1.28509874e+00 3.94785254e+00 2.76924929e+01 | -1.28509874e+00 3.94785254e+00 2.76924929e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFT (Configuration in file "config-Mo-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)) = 87.43865461008157 2^p V(r_1,...,r_N) = 87.43865461008163 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 -7.49232635e+00 -3.05332651e+01 -5.82555366e+00 | -7.49232635e+00 -3.05332651e+01 -5.82555366e+00 1 3.58343362e+00 3.21552084e+01 -7.22641999e+00 | 3.58343362e+00 3.21552084e+01 -7.22641999e+00 2 7.85648130e+00 -3.22745602e+01 6.81772432e+00 | 7.85648130e+00 -3.22745602e+01 6.81772432e+00 3 -3.94758857e+00 3.06526169e+01 6.23424933e+00 | -3.94758857e+00 3.06526169e+01 6.23424933e+00 4 -7.49232635e+00 -3.05332651e+01 -5.82555366e+00 | -7.49232635e+00 -3.05332651e+01 -5.82555366e+00 5 3.58343362e+00 3.21552084e+01 -7.22641999e+00 | 3.58343362e+00 3.21552084e+01 -7.22641999e+00 6 7.85648130e+00 -3.22745602e+01 6.81772432e+00 | 7.85648130e+00 -3.22745602e+01 6.81772432e+00 7 -3.94758857e+00 3.06526169e+01 6.23424933e+00 | -3.94758857e+00 3.06526169e+01 6.23424933e+00 8 -7.49232635e+00 -3.05332651e+01 -5.82555366e+00 | -7.49232635e+00 -3.05332651e+01 -5.82555366e+00 9 3.58343362e+00 3.21552084e+01 -7.22641999e+00 | 3.58343362e+00 3.21552084e+01 -7.22641999e+00 10 7.85648130e+00 -3.22745602e+01 6.81772432e+00 | 7.85648130e+00 -3.22745602e+01 6.81772432e+00 11 -3.94758857e+00 3.06526169e+01 6.23424933e+00 | -3.94758857e+00 3.06526169e+01 6.23424933e+00 12 -7.49232635e+00 -3.05332651e+01 -5.82555366e+00 | -7.49232635e+00 -3.05332651e+01 -5.82555366e+00 13 3.58343362e+00 3.21552084e+01 -7.22641999e+00 | 3.58343362e+00 3.21552084e+01 -7.22641999e+00 14 7.85648130e+00 -3.22745602e+01 6.81772432e+00 | 7.85648130e+00 -3.22745602e+01 6.81772432e+00 15 -3.94758857e+00 3.06526169e+01 6.23424933e+00 | -3.94758857e+00 3.06526169e+01 6.23424933e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = TFF (Configuration in file "config-Mo-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)) = 9.035675578367972 2^p V(r_1,...,r_N) = 9.035675578367986 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 -3.58139891e+00 -2.09729738e+01 -2.08182554e+01 | -3.58139891e+00 -2.09729738e+01 -2.08182554e+01 1 3.63059119e+00 1.91933256e+01 -1.90943967e+01 | 3.63059119e+00 1.91933256e+01 -1.90943967e+01 2 3.53665805e+00 -1.93134951e+01 1.86634852e+01 | 3.53665805e+00 -1.93134951e+01 1.86634852e+01 3 -3.58585033e+00 2.10931433e+01 2.12491669e+01 | -3.58585033e+00 2.10931433e+01 2.12491669e+01 4 -3.58139891e+00 -2.09729738e+01 -2.08182554e+01 | -3.58139891e+00 -2.09729738e+01 -2.08182554e+01 5 3.63059119e+00 1.91933256e+01 -1.90943967e+01 | 3.63059119e+00 1.91933256e+01 -1.90943967e+01 6 3.53665805e+00 -1.93134951e+01 1.86634852e+01 | 3.53665805e+00 -1.93134951e+01 1.86634852e+01 7 -3.58585033e+00 2.10931433e+01 2.12491669e+01 | -3.58585033e+00 2.10931433e+01 2.12491669e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTT (Configuration in file "config-Mo-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)) = 75.62475094016422 2^p V(r_1,...,r_N) = 75.62475094016429 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 -2.96973030e+01 -6.90897314e+00 -1.05038298e+00 | -2.96973030e+01 -6.90897314e+00 -1.05038298e+00 1 2.99460172e+01 4.84504930e+00 3.69178422e+00 | 2.99460172e+01 4.84504930e+00 3.69178422e+00 2 2.95632247e+01 -4.62829353e+00 -3.25067853e+00 | 2.95632247e+01 -4.62829353e+00 -3.25067853e+00 3 -2.98119390e+01 6.69221736e+00 6.09277291e-01 | -2.98119390e+01 6.69221736e+00 6.09277291e-01 4 -2.96973030e+01 -6.90897314e+00 -1.05038298e+00 | -2.96973030e+01 -6.90897314e+00 -1.05038298e+00 5 2.99460172e+01 4.84504930e+00 3.69178422e+00 | 2.99460172e+01 4.84504930e+00 3.69178422e+00 6 2.95632247e+01 -4.62829353e+00 -3.25067853e+00 | 2.95632247e+01 -4.62829353e+00 -3.25067853e+00 7 -2.98119390e+01 6.69221736e+00 6.09277291e-01 | -2.98119390e+01 6.69221736e+00 6.09277291e-01 8 -2.96973030e+01 -6.90897314e+00 -1.05038298e+00 | -2.96973030e+01 -6.90897314e+00 -1.05038298e+00 9 2.99460172e+01 4.84504930e+00 3.69178422e+00 | 2.99460172e+01 4.84504930e+00 3.69178422e+00 10 2.95632247e+01 -4.62829353e+00 -3.25067853e+00 | 2.95632247e+01 -4.62829353e+00 -3.25067853e+00 11 -2.98119390e+01 6.69221736e+00 6.09277291e-01 | -2.98119390e+01 6.69221736e+00 6.09277291e-01 12 -2.96973030e+01 -6.90897314e+00 -1.05038298e+00 | -2.96973030e+01 -6.90897314e+00 -1.05038298e+00 13 2.99460172e+01 4.84504930e+00 3.69178422e+00 | 2.99460172e+01 4.84504930e+00 3.69178422e+00 14 2.95632247e+01 -4.62829353e+00 -3.25067853e+00 | 2.95632247e+01 -4.62829353e+00 -3.25067853e+00 15 -2.98119390e+01 6.69221736e+00 6.09277291e-01 | -2.98119390e+01 6.69221736e+00 6.09277291e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FTF (Configuration in file "config-Mo-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)) = 34.8392342653736 2^p V(r_1,...,r_N) = 34.83923426537363 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 -3.56685246e+01 -9.41328039e+00 -3.02609363e+01 | -3.56685246e+01 -9.41328039e+00 -3.02609363e+01 1 2.94952339e+01 1.27286254e+01 -3.27422636e+01 | 2.94952339e+01 1.27286254e+01 -3.27422636e+01 2 3.63832388e+01 -1.44890152e+01 3.34089260e+01 | 3.63832388e+01 -1.44890152e+01 3.34089260e+01 3 -3.02099481e+01 1.11736703e+01 2.95942738e+01 | -3.02099481e+01 1.11736703e+01 2.95942738e+01 4 -3.56685246e+01 -9.41328039e+00 -3.02609363e+01 | -3.56685246e+01 -9.41328039e+00 -3.02609363e+01 5 2.94952339e+01 1.27286254e+01 -3.27422636e+01 | 2.94952339e+01 1.27286254e+01 -3.27422636e+01 6 3.63832388e+01 -1.44890152e+01 3.34089260e+01 | 3.63832388e+01 -1.44890152e+01 3.34089260e+01 7 -3.02099481e+01 1.11736703e+01 2.95942738e+01 | -3.02099481e+01 1.11736703e+01 2.95942738e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mo, PBC = FFT (Configuration in file "config-Mo-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)) = 7.267848243595018 2^p V(r_1,...,r_N) = 7.2678482435950436 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 -2.12732373e+01 -1.85263099e+01 -2.19365781e+00 | -2.12732373e+01 -1.85263099e+01 -2.19365781e+00 1 2.05645673e+01 1.83380846e+01 7.95525472e-01 | 2.05645673e+01 1.83380846e+01 7.95525472e-01 2 1.96925078e+01 -1.99195069e+01 3.43240466e+00 | 1.96925078e+01 -1.99195069e+01 3.43240466e+00 3 -1.89838378e+01 2.01077322e+01 -2.03427233e+00 | -1.89838378e+01 2.01077322e+01 -2.03427233e+00 4 -2.12732373e+01 -1.85263099e+01 -2.19365781e+00 | -2.12732373e+01 -1.85263099e+01 -2.19365781e+00 5 2.05645673e+01 1.83380846e+01 7.95525472e-01 | 2.05645673e+01 1.83380846e+01 7.95525472e-01 6 1.96925078e+01 -1.99195069e+01 3.43240466e+00 | 1.96925078e+01 -1.99195069e+01 3.43240466e+00 7 -1.89838378e+01 2.01077322e+01 -2.03427233e+00 | -1.89838378e+01 2.01077322e+01 -2.03427233e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTT (Configuration in file "config-U-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)) = 232.50806071077324 2^p V(r_1,...,r_N) = 232.50806071077136 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 -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 | -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 1 3.40959589e+01 1.51192620e+01 3.26250649e+01 | 3.40959589e+01 1.51192620e+01 3.26250649e+01 2 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 | 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 3 -4.00303404e+01 1.45366926e+01 -1.17640591e+01 | -4.00303404e+01 1.45366926e+01 -1.17640591e+01 4 -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 | -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 5 3.40959589e+01 1.51192620e+01 3.26250649e+01 | 3.40959589e+01 1.51192620e+01 3.26250649e+01 6 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 | 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 7 -4.00303404e+01 1.45366926e+01 -1.17640591e+01 | -4.00303404e+01 1.45366926e+01 -1.17640591e+01 8 -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 | -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 9 3.40959589e+01 1.51192620e+01 3.26250649e+01 | 3.40959589e+01 1.51192620e+01 3.26250649e+01 10 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 | 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 11 -4.00303404e+01 1.45366926e+01 -1.17640591e+01 | -4.00303404e+01 1.45366926e+01 -1.17640591e+01 12 -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 | -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 13 3.40959589e+01 1.51192620e+01 3.26250649e+01 | 3.40959589e+01 1.51192620e+01 3.26250649e+01 14 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 | 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 15 -4.00303404e+01 1.45366926e+01 -1.17640591e+01 | -4.00303404e+01 1.45366926e+01 -1.17640591e+01 16 -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 | -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 17 3.40959589e+01 1.51192620e+01 3.26250649e+01 | 3.40959589e+01 1.51192620e+01 3.26250649e+01 18 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 | 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 19 -4.00303404e+01 1.45366926e+01 -1.17640591e+01 | -4.00303404e+01 1.45366926e+01 -1.17640591e+01 20 -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 | -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 21 3.40959589e+01 1.51192620e+01 3.26250649e+01 | 3.40959589e+01 1.51192620e+01 3.26250649e+01 22 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 | 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 23 -4.00303404e+01 1.45366926e+01 -1.17640591e+01 | -4.00303404e+01 1.45366926e+01 -1.17640591e+01 24 -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 | -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 25 3.40959589e+01 1.51192620e+01 3.26250649e+01 | 3.40959589e+01 1.51192620e+01 3.26250649e+01 26 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 | 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 27 -4.00303404e+01 1.45366926e+01 -1.17640591e+01 | -4.00303404e+01 1.45366926e+01 -1.17640591e+01 28 -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 | -2.59392860e+01 -6.97352858e+00 -1.66207675e+01 29 3.40959589e+01 1.51192620e+01 3.26250649e+01 | 3.40959589e+01 1.51192620e+01 3.26250649e+01 30 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 | 3.18736675e+01 -2.26824261e+01 -4.24023830e+00 31 -4.00303404e+01 1.45366926e+01 -1.17640591e+01 | -4.00303404e+01 1.45366926e+01 -1.17640591e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TTF (Configuration in file "config-U-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)) = 419.29721577490847 2^p V(r_1,...,r_N) = 419.2972157749095 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 2.49086685e+01 1.90418617e+01 -9.92844257e+01 | 2.49086685e+01 1.90418617e+01 -9.92844257e+01 1 -3.95815967e+00 -4.01761252e+01 -6.65413443e+01 | -3.95815967e+00 -4.01761252e+01 -6.65413443e+01 2 1.57501202e+01 4.06011414e+01 8.82766021e+01 | 1.57501202e+01 4.06011414e+01 8.82766021e+01 3 -3.67006291e+01 -1.94668778e+01 7.75491679e+01 | -3.67006291e+01 -1.94668778e+01 7.75491679e+01 4 2.49086685e+01 1.90418617e+01 -9.92844257e+01 | 2.49086685e+01 1.90418617e+01 -9.92844257e+01 5 -3.95815967e+00 -4.01761252e+01 -6.65413443e+01 | -3.95815967e+00 -4.01761252e+01 -6.65413443e+01 6 1.57501202e+01 4.06011414e+01 8.82766021e+01 | 1.57501202e+01 4.06011414e+01 8.82766021e+01 7 -3.67006291e+01 -1.94668778e+01 7.75491679e+01 | -3.67006291e+01 -1.94668778e+01 7.75491679e+01 8 2.49086685e+01 1.90418617e+01 -9.92844257e+01 | 2.49086685e+01 1.90418617e+01 -9.92844257e+01 9 -3.95815967e+00 -4.01761252e+01 -6.65413443e+01 | -3.95815967e+00 -4.01761252e+01 -6.65413443e+01 10 1.57501202e+01 4.06011414e+01 8.82766021e+01 | 1.57501202e+01 4.06011414e+01 8.82766021e+01 11 -3.67006291e+01 -1.94668778e+01 7.75491679e+01 | -3.67006291e+01 -1.94668778e+01 7.75491679e+01 12 2.49086685e+01 1.90418617e+01 -9.92844257e+01 | 2.49086685e+01 1.90418617e+01 -9.92844257e+01 13 -3.95815967e+00 -4.01761252e+01 -6.65413443e+01 | -3.95815967e+00 -4.01761252e+01 -6.65413443e+01 14 1.57501202e+01 4.06011414e+01 8.82766021e+01 | 1.57501202e+01 4.06011414e+01 8.82766021e+01 15 -3.67006291e+01 -1.94668778e+01 7.75491679e+01 | -3.67006291e+01 -1.94668778e+01 7.75491679e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFT (Configuration in file "config-U-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)) = 333.0479441132221 2^p V(r_1,...,r_N) = 333.0479441132225 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 4.82770904e+01 -5.38345313e+01 3.75439700e+01 | 4.82770904e+01 -5.38345313e+01 3.75439700e+01 1 -3.77602311e+01 5.20252766e+01 1.60796185e+01 | -3.77602311e+01 5.20252766e+01 1.60796185e+01 2 -3.84958724e+01 -4.90128519e+01 -3.56769155e+01 | -3.84958724e+01 -4.90128519e+01 -3.56769155e+01 3 2.79790131e+01 5.08221066e+01 -1.79466730e+01 | 2.79790131e+01 5.08221066e+01 -1.79466730e+01 4 4.82770904e+01 -5.38345313e+01 3.75439700e+01 | 4.82770904e+01 -5.38345313e+01 3.75439700e+01 5 -3.77602311e+01 5.20252766e+01 1.60796185e+01 | -3.77602311e+01 5.20252766e+01 1.60796185e+01 6 -3.84958724e+01 -4.90128519e+01 -3.56769155e+01 | -3.84958724e+01 -4.90128519e+01 -3.56769155e+01 7 2.79790131e+01 5.08221066e+01 -1.79466730e+01 | 2.79790131e+01 5.08221066e+01 -1.79466730e+01 8 4.82770904e+01 -5.38345313e+01 3.75439700e+01 | 4.82770904e+01 -5.38345313e+01 3.75439700e+01 9 -3.77602311e+01 5.20252766e+01 1.60796185e+01 | -3.77602311e+01 5.20252766e+01 1.60796185e+01 10 -3.84958724e+01 -4.90128519e+01 -3.56769155e+01 | -3.84958724e+01 -4.90128519e+01 -3.56769155e+01 11 2.79790131e+01 5.08221066e+01 -1.79466730e+01 | 2.79790131e+01 5.08221066e+01 -1.79466730e+01 12 4.82770904e+01 -5.38345313e+01 3.75439700e+01 | 4.82770904e+01 -5.38345313e+01 3.75439700e+01 13 -3.77602311e+01 5.20252766e+01 1.60796185e+01 | -3.77602311e+01 5.20252766e+01 1.60796185e+01 14 -3.84958724e+01 -4.90128519e+01 -3.56769155e+01 | -3.84958724e+01 -4.90128519e+01 -3.56769155e+01 15 2.79790131e+01 5.08221066e+01 -1.79466730e+01 | 2.79790131e+01 5.08221066e+01 -1.79466730e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = TFF (Configuration in file "config-U-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)) = 75.3389131762492 2^p V(r_1,...,r_N) = 75.33891317624914 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 -4.44992876e+01 -6.66938002e+01 -7.57854088e+01 | -4.44992876e+01 -6.66938002e+01 -7.57854088e+01 1 4.05341014e+01 4.71119915e+01 -4.56327184e+01 | 4.05341014e+01 4.71119915e+01 -4.56327184e+01 2 3.47026523e+01 -3.04653445e+01 5.35991151e+01 | 3.47026523e+01 -3.04653445e+01 5.35991151e+01 3 -3.07374661e+01 5.00471531e+01 6.78190120e+01 | -3.07374661e+01 5.00471531e+01 6.78190120e+01 4 -4.44992876e+01 -6.66938002e+01 -7.57854088e+01 | -4.44992876e+01 -6.66938002e+01 -7.57854088e+01 5 4.05341014e+01 4.71119915e+01 -4.56327184e+01 | 4.05341014e+01 4.71119915e+01 -4.56327184e+01 6 3.47026523e+01 -3.04653445e+01 5.35991151e+01 | 3.47026523e+01 -3.04653445e+01 5.35991151e+01 7 -3.07374661e+01 5.00471531e+01 6.78190120e+01 | -3.07374661e+01 5.00471531e+01 6.78190120e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTT (Configuration in file "config-U-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)) = 416.6198988485659 2^p V(r_1,...,r_N) = 416.61989884856683 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 -5.07697239e+01 4.64085297e+00 -3.36899295e+01 | -5.07697239e+01 4.64085297e+00 -3.36899295e+01 1 7.47575118e+01 1.28251255e+01 -3.77991777e+01 | 7.47575118e+01 1.28251255e+01 -3.77991777e+01 2 7.73259728e+01 -1.89172333e+01 3.83213314e+01 | 7.73259728e+01 -1.89172333e+01 3.83213314e+01 3 -1.01313761e+02 1.45125480e+00 3.31677757e+01 | -1.01313761e+02 1.45125480e+00 3.31677757e+01 4 -5.07697239e+01 4.64085297e+00 -3.36899295e+01 | -5.07697239e+01 4.64085297e+00 -3.36899295e+01 5 7.47575118e+01 1.28251255e+01 -3.77991777e+01 | 7.47575118e+01 1.28251255e+01 -3.77991777e+01 6 7.73259728e+01 -1.89172333e+01 3.83213314e+01 | 7.73259728e+01 -1.89172333e+01 3.83213314e+01 7 -1.01313761e+02 1.45125480e+00 3.31677757e+01 | -1.01313761e+02 1.45125480e+00 3.31677757e+01 8 -5.07697239e+01 4.64085297e+00 -3.36899295e+01 | -5.07697239e+01 4.64085297e+00 -3.36899295e+01 9 7.47575118e+01 1.28251255e+01 -3.77991777e+01 | 7.47575118e+01 1.28251255e+01 -3.77991777e+01 10 7.73259728e+01 -1.89172333e+01 3.83213314e+01 | 7.73259728e+01 -1.89172333e+01 3.83213314e+01 11 -1.01313761e+02 1.45125480e+00 3.31677757e+01 | -1.01313761e+02 1.45125480e+00 3.31677757e+01 12 -5.07697239e+01 4.64085297e+00 -3.36899295e+01 | -5.07697239e+01 4.64085297e+00 -3.36899295e+01 13 7.47575118e+01 1.28251255e+01 -3.77991777e+01 | 7.47575118e+01 1.28251255e+01 -3.77991777e+01 14 7.73259728e+01 -1.89172333e+01 3.83213314e+01 | 7.73259728e+01 -1.89172333e+01 3.83213314e+01 15 -1.01313761e+02 1.45125480e+00 3.31677757e+01 | -1.01313761e+02 1.45125480e+00 3.31677757e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FTF (Configuration in file "config-U-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)) = 29.413754444976774 2^p V(r_1,...,r_N) = 29.413754444976746 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 -3.53990736e+01 -1.58644346e+01 -2.32146456e+01 | -3.53990736e+01 -1.58644346e+01 -2.32146456e+01 1 3.57787462e+01 6.95460701e+00 -2.67957369e+01 | 3.57787462e+01 6.95460701e+00 -2.67957369e+01 2 2.07750794e+01 -2.20242115e-01 2.59756651e+01 | 2.07750794e+01 -2.20242115e-01 2.59756651e+01 3 -2.11547520e+01 9.13006969e+00 2.40347174e+01 | -2.11547520e+01 9.13006969e+00 2.40347174e+01 4 -3.53990736e+01 -1.58644346e+01 -2.32146456e+01 | -3.53990736e+01 -1.58644346e+01 -2.32146456e+01 5 3.57787462e+01 6.95460701e+00 -2.67957369e+01 | 3.57787462e+01 6.95460701e+00 -2.67957369e+01 6 2.07750794e+01 -2.20242115e-01 2.59756651e+01 | 2.07750794e+01 -2.20242115e-01 2.59756651e+01 7 -2.11547520e+01 9.13006969e+00 2.40347174e+01 | -2.11547520e+01 9.13006969e+00 2.40347174e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = U, PBC = FFT (Configuration in file "config-U-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)) = 225.5815223155415 2^p V(r_1,...,r_N) = 225.58152231554132 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 -7.62140165e+01 -6.48027683e+01 -5.22604214e+01 | -7.62140165e+01 -6.48027683e+01 -5.22604214e+01 1 7.82368142e+01 6.07172842e+01 -1.61684359e+01 | 7.82368142e+01 6.07172842e+01 -1.61684359e+01 2 8.01075905e+01 -9.32564836e+01 2.88534289e+01 | 8.01075905e+01 -9.32564836e+01 2.88534289e+01 3 -8.21303883e+01 9.73419677e+01 3.95754284e+01 | -8.21303883e+01 9.73419677e+01 3.95754284e+01 4 -7.62140165e+01 -6.48027683e+01 -5.22604214e+01 | -7.62140165e+01 -6.48027683e+01 -5.22604214e+01 5 7.82368142e+01 6.07172842e+01 -1.61684359e+01 | 7.82368142e+01 6.07172842e+01 -1.61684359e+01 6 8.01075905e+01 -9.32564836e+01 2.88534289e+01 | 8.01075905e+01 -9.32564836e+01 2.88534289e+01 7 -8.21303883e+01 9.73419677e+01 3.95754284e+01 | -8.21303883e+01 9.73419677e+01 3.95754284e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTT (Configuration in file "config-Xe-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)) = 15752.80454019893 2^p V(r_1,...,r_N) = 15752.804540198842 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 -2.98404332e+02 1.24172063e+03 -1.47611415e+03 | -2.98404332e+02 1.24172063e+03 -1.47611415e+03 1 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 | 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 2 -1.20177280e+03 -5.63225990e+02 1.01716551e+03 | -1.20177280e+03 -5.63225990e+02 1.01716551e+03 3 -1.05925681e+03 1.45823873e+03 1.16850932e+03 | -1.05925681e+03 1.45823873e+03 1.16850932e+03 4 -2.98404332e+02 1.24172063e+03 -1.47611415e+03 | -2.98404332e+02 1.24172063e+03 -1.47611415e+03 5 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 | 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 6 -1.20177280e+03 -5.63225990e+02 1.01716551e+03 | -1.20177280e+03 -5.63225990e+02 1.01716551e+03 7 -1.05925681e+03 1.45823873e+03 1.16850932e+03 | -1.05925681e+03 1.45823873e+03 1.16850932e+03 8 -2.98404332e+02 1.24172063e+03 -1.47611415e+03 | -2.98404332e+02 1.24172063e+03 -1.47611415e+03 9 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 | 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 10 -1.20177280e+03 -5.63225990e+02 1.01716551e+03 | -1.20177280e+03 -5.63225990e+02 1.01716551e+03 11 -1.05925681e+03 1.45823873e+03 1.16850932e+03 | -1.05925681e+03 1.45823873e+03 1.16850932e+03 12 -2.98404332e+02 1.24172063e+03 -1.47611415e+03 | -2.98404332e+02 1.24172063e+03 -1.47611415e+03 13 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 | 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 14 -1.20177280e+03 -5.63225990e+02 1.01716551e+03 | -1.20177280e+03 -5.63225990e+02 1.01716551e+03 15 -1.05925681e+03 1.45823873e+03 1.16850932e+03 | -1.05925681e+03 1.45823873e+03 1.16850932e+03 16 -2.98404332e+02 1.24172063e+03 -1.47611415e+03 | -2.98404332e+02 1.24172063e+03 -1.47611415e+03 17 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 | 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 18 -1.20177280e+03 -5.63225990e+02 1.01716551e+03 | -1.20177280e+03 -5.63225990e+02 1.01716551e+03 19 -1.05925681e+03 1.45823873e+03 1.16850932e+03 | -1.05925681e+03 1.45823873e+03 1.16850932e+03 20 -2.98404332e+02 1.24172063e+03 -1.47611415e+03 | -2.98404332e+02 1.24172063e+03 -1.47611415e+03 21 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 | 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 22 -1.20177280e+03 -5.63225990e+02 1.01716551e+03 | -1.20177280e+03 -5.63225990e+02 1.01716551e+03 23 -1.05925681e+03 1.45823873e+03 1.16850932e+03 | -1.05925681e+03 1.45823873e+03 1.16850932e+03 24 -2.98404332e+02 1.24172063e+03 -1.47611415e+03 | -2.98404332e+02 1.24172063e+03 -1.47611415e+03 25 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 | 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 26 -1.20177280e+03 -5.63225990e+02 1.01716551e+03 | -1.20177280e+03 -5.63225990e+02 1.01716551e+03 27 -1.05925681e+03 1.45823873e+03 1.16850932e+03 | -1.05925681e+03 1.45823873e+03 1.16850932e+03 28 -2.98404332e+02 1.24172063e+03 -1.47611415e+03 | -2.98404332e+02 1.24172063e+03 -1.47611415e+03 29 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 | 2.55943394e+03 -2.13673337e+03 -7.09560675e+02 30 -1.20177280e+03 -5.63225990e+02 1.01716551e+03 | -1.20177280e+03 -5.63225990e+02 1.01716551e+03 31 -1.05925681e+03 1.45823873e+03 1.16850932e+03 | -1.05925681e+03 1.45823873e+03 1.16850932e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TTF (Configuration in file "config-Xe-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)) = 8551.79803791293 2^p V(r_1,...,r_N) = 8551.798037912939 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 -8.21985018e+02 -1.18657979e+03 -3.33286412e+03 | -8.21985018e+02 -1.18657979e+03 -3.33286412e+03 1 1.99254878e+03 2.90958909e+03 -2.71064728e+03 | 1.99254878e+03 2.90958909e+03 -2.71064728e+03 2 -2.10852180e+03 1.72836552e+02 3.50792621e+03 | -2.10852180e+03 1.72836552e+02 3.50792621e+03 3 9.37958033e+02 -1.89584585e+03 2.53558520e+03 | 9.37958033e+02 -1.89584585e+03 2.53558520e+03 4 -8.21985018e+02 -1.18657979e+03 -3.33286412e+03 | -8.21985018e+02 -1.18657979e+03 -3.33286412e+03 5 1.99254878e+03 2.90958909e+03 -2.71064728e+03 | 1.99254878e+03 2.90958909e+03 -2.71064728e+03 6 -2.10852180e+03 1.72836552e+02 3.50792621e+03 | -2.10852180e+03 1.72836552e+02 3.50792621e+03 7 9.37958033e+02 -1.89584585e+03 2.53558520e+03 | 9.37958033e+02 -1.89584585e+03 2.53558520e+03 8 -8.21985018e+02 -1.18657979e+03 -3.33286412e+03 | -8.21985018e+02 -1.18657979e+03 -3.33286412e+03 9 1.99254878e+03 2.90958909e+03 -2.71064728e+03 | 1.99254878e+03 2.90958909e+03 -2.71064728e+03 10 -2.10852180e+03 1.72836552e+02 3.50792621e+03 | -2.10852180e+03 1.72836552e+02 3.50792621e+03 11 9.37958033e+02 -1.89584585e+03 2.53558520e+03 | 9.37958033e+02 -1.89584585e+03 2.53558520e+03 12 -8.21985018e+02 -1.18657979e+03 -3.33286412e+03 | -8.21985018e+02 -1.18657979e+03 -3.33286412e+03 13 1.99254878e+03 2.90958909e+03 -2.71064728e+03 | 1.99254878e+03 2.90958909e+03 -2.71064728e+03 14 -2.10852180e+03 1.72836552e+02 3.50792621e+03 | -2.10852180e+03 1.72836552e+02 3.50792621e+03 15 9.37958033e+02 -1.89584585e+03 2.53558520e+03 | 9.37958033e+02 -1.89584585e+03 2.53558520e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFT (Configuration in file "config-Xe-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)) = 13277.44419792597 2^p V(r_1,...,r_N) = 13277.444197925963 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 3.74653560e+03 -2.89291034e+03 1.18993791e+03 | 3.74653560e+03 -2.89291034e+03 1.18993791e+03 1 8.23169299e+02 2.70993728e+03 2.73333520e+03 | 8.23169299e+02 2.70993728e+03 2.73333520e+03 2 -2.04352794e+03 -3.53580444e+03 -7.88901325e+02 | -2.04352794e+03 -3.53580444e+03 -7.88901325e+02 3 -2.52617696e+03 3.71877751e+03 -3.13437179e+03 | -2.52617696e+03 3.71877751e+03 -3.13437179e+03 4 3.74653560e+03 -2.89291034e+03 1.18993791e+03 | 3.74653560e+03 -2.89291034e+03 1.18993791e+03 5 8.23169299e+02 2.70993728e+03 2.73333520e+03 | 8.23169299e+02 2.70993728e+03 2.73333520e+03 6 -2.04352794e+03 -3.53580444e+03 -7.88901325e+02 | -2.04352794e+03 -3.53580444e+03 -7.88901325e+02 7 -2.52617696e+03 3.71877751e+03 -3.13437179e+03 | -2.52617696e+03 3.71877751e+03 -3.13437179e+03 8 3.74653560e+03 -2.89291034e+03 1.18993791e+03 | 3.74653560e+03 -2.89291034e+03 1.18993791e+03 9 8.23169299e+02 2.70993728e+03 2.73333520e+03 | 8.23169299e+02 2.70993728e+03 2.73333520e+03 10 -2.04352794e+03 -3.53580444e+03 -7.88901325e+02 | -2.04352794e+03 -3.53580444e+03 -7.88901325e+02 11 -2.52617696e+03 3.71877751e+03 -3.13437179e+03 | -2.52617696e+03 3.71877751e+03 -3.13437179e+03 12 3.74653560e+03 -2.89291034e+03 1.18993791e+03 | 3.74653560e+03 -2.89291034e+03 1.18993791e+03 13 8.23169299e+02 2.70993728e+03 2.73333520e+03 | 8.23169299e+02 2.70993728e+03 2.73333520e+03 14 -2.04352794e+03 -3.53580444e+03 -7.88901325e+02 | -2.04352794e+03 -3.53580444e+03 -7.88901325e+02 15 -2.52617696e+03 3.71877751e+03 -3.13437179e+03 | -2.52617696e+03 3.71877751e+03 -3.13437179e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = TFF (Configuration in file "config-Xe-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)) = 8229.725074864253 2^p V(r_1,...,r_N) = 8229.725074864255 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 2.38976320e+03 -4.90979259e+03 -3.98288174e+03 | 2.38976320e+03 -4.90979259e+03 -3.98288174e+03 1 -2.91921191e+03 3.88455366e+03 -4.60654863e+03 | -2.91921191e+03 3.88455366e+03 -4.60654863e+03 2 -9.90144471e+02 -2.99036017e+03 4.62103902e+03 | -9.90144471e+02 -2.99036017e+03 4.62103902e+03 3 1.51959318e+03 4.01559909e+03 3.96839135e+03 | 1.51959318e+03 4.01559909e+03 3.96839135e+03 4 2.38976320e+03 -4.90979259e+03 -3.98288174e+03 | 2.38976320e+03 -4.90979259e+03 -3.98288174e+03 5 -2.91921191e+03 3.88455366e+03 -4.60654863e+03 | -2.91921191e+03 3.88455366e+03 -4.60654863e+03 6 -9.90144471e+02 -2.99036017e+03 4.62103902e+03 | -9.90144471e+02 -2.99036017e+03 4.62103902e+03 7 1.51959318e+03 4.01559909e+03 3.96839135e+03 | 1.51959318e+03 4.01559909e+03 3.96839135e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTT (Configuration in file "config-Xe-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)) = 15710.377427750846 2^p V(r_1,...,r_N) = 15710.377427750855 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 -5.10553021e+03 2.99532259e+03 -3.86365124e+03 | -5.10553021e+03 2.99532259e+03 -3.86365124e+03 1 4.49622284e+03 -3.81960320e+03 -2.17433769e+03 | 4.49622284e+03 -3.81960320e+03 -2.17433769e+03 2 3.91140809e+03 2.85106342e+03 2.61262544e+03 | 3.91140809e+03 2.85106342e+03 2.61262544e+03 3 -3.30210071e+03 -2.02678281e+03 3.42536349e+03 | -3.30210071e+03 -2.02678281e+03 3.42536349e+03 4 -5.10553021e+03 2.99532259e+03 -3.86365124e+03 | -5.10553021e+03 2.99532259e+03 -3.86365124e+03 5 4.49622284e+03 -3.81960320e+03 -2.17433769e+03 | 4.49622284e+03 -3.81960320e+03 -2.17433769e+03 6 3.91140809e+03 2.85106342e+03 2.61262544e+03 | 3.91140809e+03 2.85106342e+03 2.61262544e+03 7 -3.30210071e+03 -2.02678281e+03 3.42536349e+03 | -3.30210071e+03 -2.02678281e+03 3.42536349e+03 8 -5.10553021e+03 2.99532259e+03 -3.86365124e+03 | -5.10553021e+03 2.99532259e+03 -3.86365124e+03 9 4.49622284e+03 -3.81960320e+03 -2.17433769e+03 | 4.49622284e+03 -3.81960320e+03 -2.17433769e+03 10 3.91140809e+03 2.85106342e+03 2.61262544e+03 | 3.91140809e+03 2.85106342e+03 2.61262544e+03 11 -3.30210071e+03 -2.02678281e+03 3.42536349e+03 | -3.30210071e+03 -2.02678281e+03 3.42536349e+03 12 -5.10553021e+03 2.99532259e+03 -3.86365124e+03 | -5.10553021e+03 2.99532259e+03 -3.86365124e+03 13 4.49622284e+03 -3.81960320e+03 -2.17433769e+03 | 4.49622284e+03 -3.81960320e+03 -2.17433769e+03 14 3.91140809e+03 2.85106342e+03 2.61262544e+03 | 3.91140809e+03 2.85106342e+03 2.61262544e+03 15 -3.30210071e+03 -2.02678281e+03 3.42536349e+03 | -3.30210071e+03 -2.02678281e+03 3.42536349e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FTF (Configuration in file "config-Xe-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)) = 2254.613453016303 2^p V(r_1,...,r_N) = 2254.613453016303 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 -1.98769500e+03 -2.93787437e+02 -1.90654728e+03 | -1.98769500e+03 -2.93787437e+02 -1.90654728e+03 1 2.87801753e+03 3.79754194e+02 -2.53731940e+03 | 2.87801753e+03 3.79754194e+02 -2.53731940e+03 2 1.00891893e+03 4.44224063e+02 1.95436080e+03 | 1.00891893e+03 4.44224063e+02 1.95436080e+03 3 -1.89924146e+03 -5.30190820e+02 2.48950588e+03 | -1.89924146e+03 -5.30190820e+02 2.48950588e+03 4 -1.98769500e+03 -2.93787437e+02 -1.90654728e+03 | -1.98769500e+03 -2.93787437e+02 -1.90654728e+03 5 2.87801753e+03 3.79754194e+02 -2.53731940e+03 | 2.87801753e+03 3.79754194e+02 -2.53731940e+03 6 1.00891893e+03 4.44224063e+02 1.95436080e+03 | 1.00891893e+03 4.44224063e+02 1.95436080e+03 7 -1.89924146e+03 -5.30190820e+02 2.48950588e+03 | -1.89924146e+03 -5.30190820e+02 2.48950588e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Xe, PBC = FFT (Configuration in file "config-Xe-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)) = 1663.638319937014 2^p V(r_1,...,r_N) = 1663.6383199370161 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 -1.91556099e+03 -1.58553206e+03 2.04870302e+03 | -1.91556099e+03 -1.58553206e+03 2.04870302e+03 1 1.41880211e+03 1.23380550e+03 1.29307409e+03 | 1.41880211e+03 1.23380550e+03 1.29307409e+03 2 1.73058734e+03 -1.11825496e+03 -1.69936733e+03 | 1.73058734e+03 -1.11825496e+03 -1.69936733e+03 3 -1.23382846e+03 1.46998152e+03 -1.64240978e+03 | -1.23382846e+03 1.46998152e+03 -1.64240978e+03 4 -1.91556099e+03 -1.58553206e+03 2.04870302e+03 | -1.91556099e+03 -1.58553206e+03 2.04870302e+03 5 1.41880211e+03 1.23380550e+03 1.29307409e+03 | 1.41880211e+03 1.23380550e+03 1.29307409e+03 6 1.73058734e+03 -1.11825496e+03 -1.69936733e+03 | 1.73058734e+03 -1.11825496e+03 -1.69936733e+03 7 -1.23382846e+03 1.46998152e+03 -1.64240978e+03 | -1.23382846e+03 1.46998152e+03 -1.64240978e+03 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = TTT (Configuration in file "config-MoUXe-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)) = 1857.6007304250113 2^p V(r_1,...,r_N) = 1857.6007304250245 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 8.44677219e+01 3.13950756e+02 -5.88185677e+01 | 8.44677219e+01 3.13950756e+02 -5.88185677e+01 1 -6.60925695e+01 6.88297995e+01 8.06705575e+00 | -6.60925695e+01 6.88297995e+01 8.06705575e+00 2 -3.55717937e+02 4.81164826e+01 4.91629102e+01 | -3.55717937e+02 4.81164826e+01 4.91629102e+01 3 3.37342784e+02 -4.30897039e+02 1.58860172e+00 | 3.37342784e+02 -4.30897039e+02 1.58860172e+00 4 8.44677219e+01 3.13950756e+02 -5.88185677e+01 | 8.44677219e+01 3.13950756e+02 -5.88185677e+01 5 -6.60925695e+01 6.88297995e+01 8.06705575e+00 | -6.60925695e+01 6.88297995e+01 8.06705575e+00 6 -3.55717937e+02 4.81164826e+01 4.91629102e+01 | -3.55717937e+02 4.81164826e+01 4.91629102e+01 7 3.37342784e+02 -4.30897039e+02 1.58860172e+00 | 3.37342784e+02 -4.30897039e+02 1.58860172e+00 8 8.44677219e+01 3.13950756e+02 -5.88185677e+01 | 8.44677219e+01 3.13950756e+02 -5.88185677e+01 9 -6.60925695e+01 6.88297995e+01 8.06705575e+00 | -6.60925695e+01 6.88297995e+01 8.06705575e+00 10 -3.55717937e+02 4.81164826e+01 4.91629102e+01 | -3.55717937e+02 4.81164826e+01 4.91629102e+01 11 3.37342784e+02 -4.30897039e+02 1.58860172e+00 | 3.37342784e+02 -4.30897039e+02 1.58860172e+00 12 8.44677219e+01 3.13950756e+02 -5.88185677e+01 | 8.44677219e+01 3.13950756e+02 -5.88185677e+01 13 -6.60925695e+01 6.88297995e+01 8.06705575e+00 | -6.60925695e+01 6.88297995e+01 8.06705575e+00 14 -3.55717937e+02 4.81164826e+01 4.91629102e+01 | -3.55717937e+02 4.81164826e+01 4.91629102e+01 15 3.37342784e+02 -4.30897039e+02 1.58860172e+00 | 3.37342784e+02 -4.30897039e+02 1.58860172e+00 16 8.44677219e+01 3.13950756e+02 -5.88185677e+01 | 8.44677219e+01 3.13950756e+02 -5.88185677e+01 17 -6.60925695e+01 6.88297995e+01 8.06705575e+00 | -6.60925695e+01 6.88297995e+01 8.06705575e+00 18 -3.55717937e+02 4.81164826e+01 4.91629102e+01 | -3.55717937e+02 4.81164826e+01 4.91629102e+01 19 3.37342784e+02 -4.30897039e+02 1.58860172e+00 | 3.37342784e+02 -4.30897039e+02 1.58860172e+00 20 8.44677219e+01 3.13950756e+02 -5.88185677e+01 | 8.44677219e+01 3.13950756e+02 -5.88185677e+01 21 -6.60925695e+01 6.88297995e+01 8.06705575e+00 | -6.60925695e+01 6.88297995e+01 8.06705575e+00 22 -3.55717937e+02 4.81164826e+01 4.91629102e+01 | -3.55717937e+02 4.81164826e+01 4.91629102e+01 23 3.37342784e+02 -4.30897039e+02 1.58860172e+00 | 3.37342784e+02 -4.30897039e+02 1.58860172e+00 24 8.44677219e+01 3.13950756e+02 -5.88185677e+01 | 8.44677219e+01 3.13950756e+02 -5.88185677e+01 25 -6.60925695e+01 6.88297995e+01 8.06705575e+00 | -6.60925695e+01 6.88297995e+01 8.06705575e+00 26 -3.55717937e+02 4.81164826e+01 4.91629102e+01 | -3.55717937e+02 4.81164826e+01 4.91629102e+01 27 3.37342784e+02 -4.30897039e+02 1.58860172e+00 | 3.37342784e+02 -4.30897039e+02 1.58860172e+00 28 8.44677219e+01 3.13950756e+02 -5.88185677e+01 | 8.44677219e+01 3.13950756e+02 -5.88185677e+01 29 -6.60925695e+01 6.88297995e+01 8.06705575e+00 | -6.60925695e+01 6.88297995e+01 8.06705575e+00 30 -3.55717937e+02 4.81164826e+01 4.91629102e+01 | -3.55717937e+02 4.81164826e+01 4.91629102e+01 31 3.37342784e+02 -4.30897039e+02 1.58860172e+00 | 3.37342784e+02 -4.30897039e+02 1.58860172e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = TTF (Configuration in file "config-MoUXe-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)) = 1489.9476450384402 2^p V(r_1,...,r_N) = 1489.9476450384414 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 -2.80997431e+02 -2.94395472e+02 -1.76773817e+02 | -2.80997431e+02 -2.94395472e+02 -1.76773817e+02 1 -1.54106772e+02 2.42867893e+02 -4.26519783e+02 | -1.54106772e+02 2.42867893e+02 -4.26519783e+02 2 2.56219683e+02 1.07658650e+01 3.08046109e+02 | 2.56219683e+02 1.07658650e+01 3.08046109e+02 3 1.78884520e+02 4.07617142e+01 2.95247491e+02 | 1.78884520e+02 4.07617142e+01 2.95247491e+02 4 -2.80997431e+02 -2.94395472e+02 -1.76773817e+02 | -2.80997431e+02 -2.94395472e+02 -1.76773817e+02 5 -1.54106772e+02 2.42867893e+02 -4.26519783e+02 | -1.54106772e+02 2.42867893e+02 -4.26519783e+02 6 2.56219683e+02 1.07658650e+01 3.08046109e+02 | 2.56219683e+02 1.07658650e+01 3.08046109e+02 7 1.78884520e+02 4.07617142e+01 2.95247491e+02 | 1.78884520e+02 4.07617142e+01 2.95247491e+02 8 -2.80997431e+02 -2.94395472e+02 -1.76773817e+02 | -2.80997431e+02 -2.94395472e+02 -1.76773817e+02 9 -1.54106772e+02 2.42867893e+02 -4.26519783e+02 | -1.54106772e+02 2.42867893e+02 -4.26519783e+02 10 2.56219683e+02 1.07658650e+01 3.08046109e+02 | 2.56219683e+02 1.07658650e+01 3.08046109e+02 11 1.78884520e+02 4.07617142e+01 2.95247491e+02 | 1.78884520e+02 4.07617142e+01 2.95247491e+02 12 -2.80997431e+02 -2.94395472e+02 -1.76773817e+02 | -2.80997431e+02 -2.94395472e+02 -1.76773817e+02 13 -1.54106772e+02 2.42867893e+02 -4.26519783e+02 | -1.54106772e+02 2.42867893e+02 -4.26519783e+02 14 2.56219683e+02 1.07658650e+01 3.08046109e+02 | 2.56219683e+02 1.07658650e+01 3.08046109e+02 15 1.78884520e+02 4.07617142e+01 2.95247491e+02 | 1.78884520e+02 4.07617142e+01 2.95247491e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = TFT (Configuration in file "config-MoUXe-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)) = 1741.418123732892 2^p V(r_1,...,r_N) = 1741.4181237328942 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 2.87345770e+02 -9.97638320e+01 -2.43878609e+01 | 2.87345770e+02 -9.97638320e+01 -2.43878609e+01 1 1.00571487e+01 4.48387558e+02 -1.08993920e+00 | 1.00571487e+01 4.48387558e+02 -1.08993920e+00 2 -2.86992857e+02 -3.95114798e+02 3.77244519e+00 | -2.86992857e+02 -3.95114798e+02 3.77244519e+00 3 -1.04100621e+01 4.64910722e+01 2.17053549e+01 | -1.04100621e+01 4.64910722e+01 2.17053549e+01 4 2.87345770e+02 -9.97638320e+01 -2.43878609e+01 | 2.87345770e+02 -9.97638320e+01 -2.43878609e+01 5 1.00571487e+01 4.48387558e+02 -1.08993920e+00 | 1.00571487e+01 4.48387558e+02 -1.08993920e+00 6 -2.86992857e+02 -3.95114798e+02 3.77244519e+00 | -2.86992857e+02 -3.95114798e+02 3.77244519e+00 7 -1.04100621e+01 4.64910722e+01 2.17053549e+01 | -1.04100621e+01 4.64910722e+01 2.17053549e+01 8 2.87345770e+02 -9.97638320e+01 -2.43878609e+01 | 2.87345770e+02 -9.97638320e+01 -2.43878609e+01 9 1.00571487e+01 4.48387558e+02 -1.08993920e+00 | 1.00571487e+01 4.48387558e+02 -1.08993920e+00 10 -2.86992857e+02 -3.95114798e+02 3.77244519e+00 | -2.86992857e+02 -3.95114798e+02 3.77244519e+00 11 -1.04100621e+01 4.64910722e+01 2.17053549e+01 | -1.04100621e+01 4.64910722e+01 2.17053549e+01 12 2.87345770e+02 -9.97638320e+01 -2.43878609e+01 | 2.87345770e+02 -9.97638320e+01 -2.43878609e+01 13 1.00571487e+01 4.48387558e+02 -1.08993920e+00 | 1.00571487e+01 4.48387558e+02 -1.08993920e+00 14 -2.86992857e+02 -3.95114798e+02 3.77244519e+00 | -2.86992857e+02 -3.95114798e+02 3.77244519e+00 15 -1.04100621e+01 4.64910722e+01 2.17053549e+01 | -1.04100621e+01 4.64910722e+01 2.17053549e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = TFF (Configuration in file "config-MoUXe-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)) = 865.1797983508944 2^p V(r_1,...,r_N) = 865.1797983508943 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 -6.41270743e+01 -6.01804138e+02 -3.40913602e+02 | -6.41270743e+01 -6.01804138e+02 -3.40913602e+02 1 2.53768564e+01 4.73474564e+02 -1.46352709e+01 | 2.53768564e+01 4.73474564e+02 -1.46352709e+01 2 3.80934637e+02 -4.59203455e+02 2.54768082e+01 | 3.80934637e+02 -4.59203455e+02 2.54768082e+01 3 -3.42184419e+02 5.87533029e+02 3.30072065e+02 | -3.42184419e+02 5.87533029e+02 3.30072065e+02 4 -6.41270743e+01 -6.01804138e+02 -3.40913602e+02 | -6.41270743e+01 -6.01804138e+02 -3.40913602e+02 5 2.53768564e+01 4.73474564e+02 -1.46352709e+01 | 2.53768564e+01 4.73474564e+02 -1.46352709e+01 6 3.80934637e+02 -4.59203455e+02 2.54768082e+01 | 3.80934637e+02 -4.59203455e+02 2.54768082e+01 7 -3.42184419e+02 5.87533029e+02 3.30072065e+02 | -3.42184419e+02 5.87533029e+02 3.30072065e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = FTT (Configuration in file "config-MoUXe-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)) = 1982.269398315258 2^p V(r_1,...,r_N) = 1982.269398315257 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 -3.69275046e+02 3.02236341e+01 -5.11823748e+02 | -3.69275046e+02 3.02236341e+01 -5.11823748e+02 1 4.02912108e+02 2.01012073e+01 -4.82925401e+02 | 4.02912108e+02 2.01012073e+01 -4.82925401e+02 2 3.70419498e+02 -1.19867694e+02 2.18385627e+02 | 3.70419498e+02 -1.19867694e+02 2.18385627e+02 3 -4.04056560e+02 6.95428526e+01 7.76363523e+02 | -4.04056560e+02 6.95428526e+01 7.76363523e+02 4 -3.69275046e+02 3.02236341e+01 -5.11823748e+02 | -3.69275046e+02 3.02236341e+01 -5.11823748e+02 5 4.02912108e+02 2.01012073e+01 -4.82925401e+02 | 4.02912108e+02 2.01012073e+01 -4.82925401e+02 6 3.70419498e+02 -1.19867694e+02 2.18385627e+02 | 3.70419498e+02 -1.19867694e+02 2.18385627e+02 7 -4.04056560e+02 6.95428526e+01 7.76363523e+02 | -4.04056560e+02 6.95428526e+01 7.76363523e+02 8 -3.69275046e+02 3.02236341e+01 -5.11823748e+02 | -3.69275046e+02 3.02236341e+01 -5.11823748e+02 9 4.02912108e+02 2.01012073e+01 -4.82925401e+02 | 4.02912108e+02 2.01012073e+01 -4.82925401e+02 10 3.70419498e+02 -1.19867694e+02 2.18385627e+02 | 3.70419498e+02 -1.19867694e+02 2.18385627e+02 11 -4.04056560e+02 6.95428526e+01 7.76363523e+02 | -4.04056560e+02 6.95428526e+01 7.76363523e+02 12 -3.69275046e+02 3.02236341e+01 -5.11823748e+02 | -3.69275046e+02 3.02236341e+01 -5.11823748e+02 13 4.02912108e+02 2.01012073e+01 -4.82925401e+02 | 4.02912108e+02 2.01012073e+01 -4.82925401e+02 14 3.70419498e+02 -1.19867694e+02 2.18385627e+02 | 3.70419498e+02 -1.19867694e+02 2.18385627e+02 15 -4.04056560e+02 6.95428526e+01 7.76363523e+02 | -4.04056560e+02 6.95428526e+01 7.76363523e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = FTF (Configuration in file "config-MoUXe-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)) = 1044.7460069381625 2^p V(r_1,...,r_N) = 1044.746006938162 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 -2.12309609e+02 -4.59958854e+02 -5.06441988e+02 | -2.12309609e+02 -4.59958854e+02 -5.06441988e+02 1 2.91498099e+02 3.89308354e+02 -2.90337909e+02 | 2.91498099e+02 3.89308354e+02 -2.90337909e+02 2 4.18145376e+02 -5.54979829e+02 3.03776439e+02 | 4.18145376e+02 -5.54979829e+02 3.03776439e+02 3 -4.97333866e+02 6.25630330e+02 4.93003459e+02 | -4.97333866e+02 6.25630330e+02 4.93003459e+02 4 -2.12309609e+02 -4.59958854e+02 -5.06441988e+02 | -2.12309609e+02 -4.59958854e+02 -5.06441988e+02 5 2.91498099e+02 3.89308354e+02 -2.90337909e+02 | 2.91498099e+02 3.89308354e+02 -2.90337909e+02 6 4.18145376e+02 -5.54979829e+02 3.03776439e+02 | 4.18145376e+02 -5.54979829e+02 3.03776439e+02 7 -4.97333866e+02 6.25630330e+02 4.93003459e+02 | -4.97333866e+02 6.25630330e+02 4.93003459e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Mo U Xe, PBC = FFT (Configuration in file "config-MoUXe-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)) = 435.04532748387277 2^p V(r_1,...,r_N) = 435.04532748387294 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 -6.68978352e+02 -2.78682159e+02 -7.28888264e+00 | -6.68978352e+02 -2.78682159e+02 -7.28888264e+00 1 2.53230473e+02 2.70929076e+02 2.28306210e+01 | 2.53230473e+02 2.70929076e+02 2.28306210e+01 2 5.57221216e+02 -1.11733303e+02 -3.59808512e+01 | 5.57221216e+02 -1.11733303e+02 -3.59808512e+01 3 -1.41473337e+02 1.19486385e+02 2.04391128e+01 | -1.41473337e+02 1.19486385e+02 2.04391128e+01 4 -6.68978352e+02 -2.78682159e+02 -7.28888264e+00 | -6.68978352e+02 -2.78682159e+02 -7.28888264e+00 5 2.53230473e+02 2.70929076e+02 2.28306210e+01 | 2.53230473e+02 2.70929076e+02 2.28306210e+01 6 5.57221216e+02 -1.11733303e+02 -3.59808512e+01 | 5.57221216e+02 -1.11733303e+02 -3.59808512e+01 7 -1.41473337e+02 1.19486385e+02 2.04391128e+01 | -1.41473337e+02 1.19486385e+02 2.04391128e+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: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.