!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : MEAM_LAMMPS_MirazDhariwalMeng_2020_CuNTi__MO_122936827583_000 Supported species : Cu N Ti random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-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)) = 4.721444957984309 2^p V(r_1,...,r_N) = 4.721444957984389 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 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 | 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 1 -2.91908870e+01 1.73905888e+01 -1.01783634e+01 | -2.91908870e+01 1.73905888e+01 -1.01783634e+01 2 -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 | -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 3 1.56990682e+01 7.28961962e+00 1.63461910e+01 | 1.56990682e+01 7.28961962e+00 1.63461910e+01 4 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 | 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 5 -2.91908870e+01 1.73905888e+01 -1.01783634e+01 | -2.91908870e+01 1.73905888e+01 -1.01783634e+01 6 -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 | -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 7 1.56990682e+01 7.28961962e+00 1.63461910e+01 | 1.56990682e+01 7.28961962e+00 1.63461910e+01 8 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 | 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 9 -2.91908870e+01 1.73905888e+01 -1.01783634e+01 | -2.91908870e+01 1.73905888e+01 -1.01783634e+01 10 -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 | -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 11 1.56990682e+01 7.28961962e+00 1.63461910e+01 | 1.56990682e+01 7.28961962e+00 1.63461910e+01 12 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 | 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 13 -2.91908870e+01 1.73905888e+01 -1.01783634e+01 | -2.91908870e+01 1.73905888e+01 -1.01783634e+01 14 -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 | -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 15 1.56990682e+01 7.28961962e+00 1.63461910e+01 | 1.56990682e+01 7.28961962e+00 1.63461910e+01 16 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 | 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 17 -2.91908870e+01 1.73905888e+01 -1.01783634e+01 | -2.91908870e+01 1.73905888e+01 -1.01783634e+01 18 -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 | -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 19 1.56990682e+01 7.28961962e+00 1.63461910e+01 | 1.56990682e+01 7.28961962e+00 1.63461910e+01 20 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 | 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 21 -2.91908870e+01 1.73905888e+01 -1.01783634e+01 | -2.91908870e+01 1.73905888e+01 -1.01783634e+01 22 -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 | -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 23 1.56990682e+01 7.28961962e+00 1.63461910e+01 | 1.56990682e+01 7.28961962e+00 1.63461910e+01 24 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 | 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 25 -2.91908870e+01 1.73905888e+01 -1.01783634e+01 | -2.91908870e+01 1.73905888e+01 -1.01783634e+01 26 -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 | -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 27 1.56990682e+01 7.28961962e+00 1.63461910e+01 | 1.56990682e+01 7.28961962e+00 1.63461910e+01 28 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 | 1.69373758e+01 -1.93443897e+01 -1.76699098e+00 29 -2.91908870e+01 1.73905888e+01 -1.01783634e+01 | -2.91908870e+01 1.73905888e+01 -1.01783634e+01 30 -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 | -3.44555712e+00 -5.33581872e+00 -4.40083666e+00 31 1.56990682e+01 7.28961962e+00 1.63461910e+01 | 1.56990682e+01 7.28961962e+00 1.63461910e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-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)) = 10.182714440565794 2^p V(r_1,...,r_N) = 10.182714440565846 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 -9.88721433e+00 -4.81192995e+00 -2.22604393e+01 | -9.88721433e+00 -4.81192995e+00 -2.22604393e+01 1 4.35243368e+00 1.71588781e+00 -1.19121152e+01 | 4.35243368e+00 1.71588781e+00 -1.19121152e+01 2 1.88590568e+01 -9.36487924e+00 1.86139262e+01 | 1.88590568e+01 -9.36487924e+00 1.86139262e+01 3 -1.33242761e+01 1.24609214e+01 1.55586283e+01 | -1.33242761e+01 1.24609214e+01 1.55586283e+01 4 -9.88721433e+00 -4.81192995e+00 -2.22604393e+01 | -9.88721433e+00 -4.81192995e+00 -2.22604393e+01 5 4.35243368e+00 1.71588781e+00 -1.19121152e+01 | 4.35243368e+00 1.71588781e+00 -1.19121152e+01 6 1.88590568e+01 -9.36487924e+00 1.86139262e+01 | 1.88590568e+01 -9.36487924e+00 1.86139262e+01 7 -1.33242761e+01 1.24609214e+01 1.55586283e+01 | -1.33242761e+01 1.24609214e+01 1.55586283e+01 8 -9.88721433e+00 -4.81192995e+00 -2.22604393e+01 | -9.88721433e+00 -4.81192995e+00 -2.22604393e+01 9 4.35243368e+00 1.71588781e+00 -1.19121152e+01 | 4.35243368e+00 1.71588781e+00 -1.19121152e+01 10 1.88590568e+01 -9.36487924e+00 1.86139262e+01 | 1.88590568e+01 -9.36487924e+00 1.86139262e+01 11 -1.33242761e+01 1.24609214e+01 1.55586283e+01 | -1.33242761e+01 1.24609214e+01 1.55586283e+01 12 -9.88721433e+00 -4.81192995e+00 -2.22604393e+01 | -9.88721433e+00 -4.81192995e+00 -2.22604393e+01 13 4.35243368e+00 1.71588781e+00 -1.19121152e+01 | 4.35243368e+00 1.71588781e+00 -1.19121152e+01 14 1.88590568e+01 -9.36487924e+00 1.86139262e+01 | 1.88590568e+01 -9.36487924e+00 1.86139262e+01 15 -1.33242761e+01 1.24609214e+01 1.55586283e+01 | -1.33242761e+01 1.24609214e+01 1.55586283e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-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)) = 29.729992636516723 2^p V(r_1,...,r_N) = 29.729992636516748 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 1.57414920e+01 -2.37721108e+01 -1.50102375e+01 | 1.57414920e+01 -2.37721108e+01 -1.50102375e+01 1 -2.05264761e+01 1.66695605e+01 -3.83798208e+00 | -2.05264761e+01 1.66695605e+01 -3.83798208e+00 2 -2.21212164e+01 -2.28530312e+01 8.03148423e+00 | -2.21212164e+01 -2.28530312e+01 8.03148423e+00 3 2.69062005e+01 2.99555815e+01 1.08167353e+01 | 2.69062005e+01 2.99555815e+01 1.08167353e+01 4 1.57414920e+01 -2.37721108e+01 -1.50102375e+01 | 1.57414920e+01 -2.37721108e+01 -1.50102375e+01 5 -2.05264761e+01 1.66695605e+01 -3.83798208e+00 | -2.05264761e+01 1.66695605e+01 -3.83798208e+00 6 -2.21212164e+01 -2.28530312e+01 8.03148423e+00 | -2.21212164e+01 -2.28530312e+01 8.03148423e+00 7 2.69062005e+01 2.99555815e+01 1.08167353e+01 | 2.69062005e+01 2.99555815e+01 1.08167353e+01 8 1.57414920e+01 -2.37721108e+01 -1.50102375e+01 | 1.57414920e+01 -2.37721108e+01 -1.50102375e+01 9 -2.05264761e+01 1.66695605e+01 -3.83798208e+00 | -2.05264761e+01 1.66695605e+01 -3.83798208e+00 10 -2.21212164e+01 -2.28530312e+01 8.03148423e+00 | -2.21212164e+01 -2.28530312e+01 8.03148423e+00 11 2.69062005e+01 2.99555815e+01 1.08167353e+01 | 2.69062005e+01 2.99555815e+01 1.08167353e+01 12 1.57414920e+01 -2.37721108e+01 -1.50102375e+01 | 1.57414920e+01 -2.37721108e+01 -1.50102375e+01 13 -2.05264761e+01 1.66695605e+01 -3.83798208e+00 | -2.05264761e+01 1.66695605e+01 -3.83798208e+00 14 -2.21212164e+01 -2.28530312e+01 8.03148423e+00 | -2.21212164e+01 -2.28530312e+01 8.03148423e+00 15 2.69062005e+01 2.99555815e+01 1.08167353e+01 | 2.69062005e+01 2.99555815e+01 1.08167353e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-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)) = 9.660273162898154 2^p V(r_1,...,r_N) = 9.660273162898163 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 1.02690768e+01 -1.80916135e+01 -1.33691228e+01 | 1.02690768e+01 -1.80916135e+01 -1.33691228e+01 1 -1.27822931e+01 1.62586957e+01 -1.29778311e+01 | -1.27822931e+01 1.62586957e+01 -1.29778311e+01 2 -1.16247495e+01 -1.54127784e+01 1.39066784e+01 | -1.16247495e+01 -1.54127784e+01 1.39066784e+01 3 1.41379658e+01 1.72456961e+01 1.24402755e+01 | 1.41379658e+01 1.72456961e+01 1.24402755e+01 4 1.02690768e+01 -1.80916135e+01 -1.33691228e+01 | 1.02690768e+01 -1.80916135e+01 -1.33691228e+01 5 -1.27822931e+01 1.62586957e+01 -1.29778311e+01 | -1.27822931e+01 1.62586957e+01 -1.29778311e+01 6 -1.16247495e+01 -1.54127784e+01 1.39066784e+01 | -1.16247495e+01 -1.54127784e+01 1.39066784e+01 7 1.41379658e+01 1.72456961e+01 1.24402755e+01 | 1.41379658e+01 1.72456961e+01 1.24402755e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-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)) = 32.44182649454028 2^p V(r_1,...,r_N) = 32.44182649454026 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 -1.59164807e+01 -6.47558263e+00 -8.10636710e+00 | -1.59164807e+01 -6.47558263e+00 -8.10636710e+00 1 1.52871139e+01 -2.92320919e+01 2.50450373e+01 | 1.52871139e+01 -2.92320919e+01 2.50450373e+01 2 1.44375343e+01 3.05919713e+01 -3.13064365e+01 | 1.44375343e+01 3.05919713e+01 -3.13064365e+01 3 -1.38081675e+01 5.11570324e+00 1.43677663e+01 | -1.38081675e+01 5.11570324e+00 1.43677663e+01 4 -1.59164807e+01 -6.47558263e+00 -8.10636710e+00 | -1.59164807e+01 -6.47558263e+00 -8.10636710e+00 5 1.52871139e+01 -2.92320919e+01 2.50450373e+01 | 1.52871139e+01 -2.92320919e+01 2.50450373e+01 6 1.44375343e+01 3.05919713e+01 -3.13064365e+01 | 1.44375343e+01 3.05919713e+01 -3.13064365e+01 7 -1.38081675e+01 5.11570324e+00 1.43677663e+01 | -1.38081675e+01 5.11570324e+00 1.43677663e+01 8 -1.59164807e+01 -6.47558263e+00 -8.10636710e+00 | -1.59164807e+01 -6.47558263e+00 -8.10636710e+00 9 1.52871139e+01 -2.92320919e+01 2.50450373e+01 | 1.52871139e+01 -2.92320919e+01 2.50450373e+01 10 1.44375343e+01 3.05919713e+01 -3.13064365e+01 | 1.44375343e+01 3.05919713e+01 -3.13064365e+01 11 -1.38081675e+01 5.11570324e+00 1.43677663e+01 | -1.38081675e+01 5.11570324e+00 1.43677663e+01 12 -1.59164807e+01 -6.47558263e+00 -8.10636710e+00 | -1.59164807e+01 -6.47558263e+00 -8.10636710e+00 13 1.52871139e+01 -2.92320919e+01 2.50450373e+01 | 1.52871139e+01 -2.92320919e+01 2.50450373e+01 14 1.44375343e+01 3.05919713e+01 -3.13064365e+01 | 1.44375343e+01 3.05919713e+01 -3.13064365e+01 15 -1.38081675e+01 5.11570324e+00 1.43677663e+01 | -1.38081675e+01 5.11570324e+00 1.43677663e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-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)) = 15.856158553364207 2^p V(r_1,...,r_N) = 15.856158553364237 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 -1.89749861e+01 5.96460948e+00 -1.69947481e+01 | -1.89749861e+01 5.96460948e+00 -1.69947481e+01 1 1.54249362e+01 -1.60867893e+01 -2.41113064e+01 | 1.54249362e+01 -1.60867893e+01 -2.41113064e+01 2 1.85302779e+01 1.61495506e+01 2.75962878e+01 | 1.85302779e+01 1.61495506e+01 2.75962878e+01 3 -1.49802280e+01 -6.02737078e+00 1.35097668e+01 | -1.49802280e+01 -6.02737078e+00 1.35097668e+01 4 -1.89749861e+01 5.96460948e+00 -1.69947481e+01 | -1.89749861e+01 5.96460948e+00 -1.69947481e+01 5 1.54249362e+01 -1.60867893e+01 -2.41113064e+01 | 1.54249362e+01 -1.60867893e+01 -2.41113064e+01 6 1.85302779e+01 1.61495506e+01 2.75962878e+01 | 1.85302779e+01 1.61495506e+01 2.75962878e+01 7 -1.49802280e+01 -6.02737078e+00 1.35097668e+01 | -1.49802280e+01 -6.02737078e+00 1.35097668e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-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)) = 36.81209766878127 2^p V(r_1,...,r_N) = 36.8120976687813 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 -3.10790462e+01 -2.04344713e+01 2.35303856e+01 | -3.10790462e+01 -2.04344713e+01 2.35303856e+01 1 2.07530676e+01 1.79143699e+01 -1.26582094e+01 | 2.07530676e+01 1.79143699e+01 -1.26582094e+01 2 4.47512633e+01 -2.52920343e+01 -1.19432760e+01 | 4.47512633e+01 -2.52920343e+01 -1.19432760e+01 3 -3.44252847e+01 2.78121358e+01 1.07109981e+00 | -3.44252847e+01 2.78121358e+01 1.07109981e+00 4 -3.10790462e+01 -2.04344713e+01 2.35303856e+01 | -3.10790462e+01 -2.04344713e+01 2.35303856e+01 5 2.07530676e+01 1.79143699e+01 -1.26582094e+01 | 2.07530676e+01 1.79143699e+01 -1.26582094e+01 6 4.47512633e+01 -2.52920343e+01 -1.19432760e+01 | 4.47512633e+01 -2.52920343e+01 -1.19432760e+01 7 -3.44252847e+01 2.78121358e+01 1.07109981e+00 | -3.44252847e+01 2.78121358e+01 1.07109981e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTT (Configuration in file "config-N-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)) = 356.0151913344509 2^p V(r_1,...,r_N) = 356.0151913344511 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 3.21688517e+01 1.60922263e+01 2.53043666e+00 | 3.21688517e+01 1.60922263e+01 2.53043666e+00 1 6.42674453e+00 2.69172096e+00 2.19256948e+00 | 6.42674453e+00 2.69172096e+00 2.19256948e+00 2 -1.30834278e+01 4.48107314e+00 -3.07992705e+00 | -1.30834278e+01 4.48107314e+00 -3.07992705e+00 3 -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 | -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 4 3.21688517e+01 1.60922263e+01 2.53043666e+00 | 3.21688517e+01 1.60922263e+01 2.53043666e+00 5 6.42674453e+00 2.69172096e+00 2.19256948e+00 | 6.42674453e+00 2.69172096e+00 2.19256948e+00 6 -1.30834278e+01 4.48107314e+00 -3.07992705e+00 | -1.30834278e+01 4.48107314e+00 -3.07992705e+00 7 -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 | -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 8 3.21688517e+01 1.60922263e+01 2.53043666e+00 | 3.21688517e+01 1.60922263e+01 2.53043666e+00 9 6.42674453e+00 2.69172096e+00 2.19256948e+00 | 6.42674453e+00 2.69172096e+00 2.19256948e+00 10 -1.30834278e+01 4.48107314e+00 -3.07992705e+00 | -1.30834278e+01 4.48107314e+00 -3.07992705e+00 11 -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 | -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 12 3.21688517e+01 1.60922263e+01 2.53043666e+00 | 3.21688517e+01 1.60922263e+01 2.53043666e+00 13 6.42674453e+00 2.69172096e+00 2.19256948e+00 | 6.42674453e+00 2.69172096e+00 2.19256948e+00 14 -1.30834278e+01 4.48107314e+00 -3.07992705e+00 | -1.30834278e+01 4.48107314e+00 -3.07992705e+00 15 -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 | -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 16 3.21688517e+01 1.60922263e+01 2.53043666e+00 | 3.21688517e+01 1.60922263e+01 2.53043666e+00 17 6.42674453e+00 2.69172096e+00 2.19256948e+00 | 6.42674453e+00 2.69172096e+00 2.19256948e+00 18 -1.30834278e+01 4.48107314e+00 -3.07992705e+00 | -1.30834278e+01 4.48107314e+00 -3.07992705e+00 19 -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 | -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 20 3.21688517e+01 1.60922263e+01 2.53043666e+00 | 3.21688517e+01 1.60922263e+01 2.53043666e+00 21 6.42674453e+00 2.69172096e+00 2.19256948e+00 | 6.42674453e+00 2.69172096e+00 2.19256948e+00 22 -1.30834278e+01 4.48107314e+00 -3.07992705e+00 | -1.30834278e+01 4.48107314e+00 -3.07992705e+00 23 -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 | -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 24 3.21688517e+01 1.60922263e+01 2.53043666e+00 | 3.21688517e+01 1.60922263e+01 2.53043666e+00 25 6.42674453e+00 2.69172096e+00 2.19256948e+00 | 6.42674453e+00 2.69172096e+00 2.19256948e+00 26 -1.30834278e+01 4.48107314e+00 -3.07992705e+00 | -1.30834278e+01 4.48107314e+00 -3.07992705e+00 27 -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 | -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 28 3.21688517e+01 1.60922263e+01 2.53043666e+00 | 3.21688517e+01 1.60922263e+01 2.53043666e+00 29 6.42674453e+00 2.69172096e+00 2.19256948e+00 | 6.42674453e+00 2.69172096e+00 2.19256948e+00 30 -1.30834278e+01 4.48107314e+00 -3.07992705e+00 | -1.30834278e+01 4.48107314e+00 -3.07992705e+00 31 -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 | -2.55121685e+01 -2.32650204e+01 -1.64307909e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TTF (Configuration in file "config-N-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)) = 95.59571679432577 2^p V(r_1,...,r_N) = 95.59571679432582 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 -2.36571037e+01 1.09719923e+01 1.13885550e+01 | -2.36571037e+01 1.09719923e+01 1.13885550e+01 1 -1.44381818e+01 4.84837907e+00 6.13095334e+00 | -1.44381818e+01 4.84837907e+00 6.13095334e+00 2 2.36879074e+01 -3.40655607e+01 9.00848699e+00 | 2.36879074e+01 -3.40655607e+01 9.00848699e+00 3 1.44073782e+01 1.82451894e+01 -2.65279953e+01 | 1.44073782e+01 1.82451894e+01 -2.65279953e+01 4 -2.36571037e+01 1.09719923e+01 1.13885550e+01 | -2.36571037e+01 1.09719923e+01 1.13885550e+01 5 -1.44381818e+01 4.84837907e+00 6.13095334e+00 | -1.44381818e+01 4.84837907e+00 6.13095334e+00 6 2.36879074e+01 -3.40655607e+01 9.00848699e+00 | 2.36879074e+01 -3.40655607e+01 9.00848699e+00 7 1.44073782e+01 1.82451894e+01 -2.65279953e+01 | 1.44073782e+01 1.82451894e+01 -2.65279953e+01 8 -2.36571037e+01 1.09719923e+01 1.13885550e+01 | -2.36571037e+01 1.09719923e+01 1.13885550e+01 9 -1.44381818e+01 4.84837907e+00 6.13095334e+00 | -1.44381818e+01 4.84837907e+00 6.13095334e+00 10 2.36879074e+01 -3.40655607e+01 9.00848699e+00 | 2.36879074e+01 -3.40655607e+01 9.00848699e+00 11 1.44073782e+01 1.82451894e+01 -2.65279953e+01 | 1.44073782e+01 1.82451894e+01 -2.65279953e+01 12 -2.36571037e+01 1.09719923e+01 1.13885550e+01 | -2.36571037e+01 1.09719923e+01 1.13885550e+01 13 -1.44381818e+01 4.84837907e+00 6.13095334e+00 | -1.44381818e+01 4.84837907e+00 6.13095334e+00 14 2.36879074e+01 -3.40655607e+01 9.00848699e+00 | 2.36879074e+01 -3.40655607e+01 9.00848699e+00 15 1.44073782e+01 1.82451894e+01 -2.65279953e+01 | 1.44073782e+01 1.82451894e+01 -2.65279953e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFT (Configuration in file "config-N-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)) = 31.541188522757757 2^p V(r_1,...,r_N) = 31.541188522757757 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 -3.10330850e+00 1.81429922e+01 -1.52640740e+01 | -3.10330850e+00 1.81429922e+01 -1.52640740e+01 1 -1.23656821e+01 -1.57941791e+01 2.42709463e+01 | -1.23656821e+01 -1.57941791e+01 2.42709463e+01 2 6.10959645e+00 2.64219191e+01 -2.74142906e+01 | 6.10959645e+00 2.64219191e+01 -2.74142906e+01 3 9.35939413e+00 -2.87707321e+01 1.84074183e+01 | 9.35939413e+00 -2.87707321e+01 1.84074183e+01 4 -3.10330850e+00 1.81429922e+01 -1.52640740e+01 | -3.10330850e+00 1.81429922e+01 -1.52640740e+01 5 -1.23656821e+01 -1.57941791e+01 2.42709463e+01 | -1.23656821e+01 -1.57941791e+01 2.42709463e+01 6 6.10959645e+00 2.64219191e+01 -2.74142906e+01 | 6.10959645e+00 2.64219191e+01 -2.74142906e+01 7 9.35939413e+00 -2.87707321e+01 1.84074183e+01 | 9.35939413e+00 -2.87707321e+01 1.84074183e+01 8 -3.10330850e+00 1.81429922e+01 -1.52640740e+01 | -3.10330850e+00 1.81429922e+01 -1.52640740e+01 9 -1.23656821e+01 -1.57941791e+01 2.42709463e+01 | -1.23656821e+01 -1.57941791e+01 2.42709463e+01 10 6.10959645e+00 2.64219191e+01 -2.74142906e+01 | 6.10959645e+00 2.64219191e+01 -2.74142906e+01 11 9.35939413e+00 -2.87707321e+01 1.84074183e+01 | 9.35939413e+00 -2.87707321e+01 1.84074183e+01 12 -3.10330850e+00 1.81429922e+01 -1.52640740e+01 | -3.10330850e+00 1.81429922e+01 -1.52640740e+01 13 -1.23656821e+01 -1.57941791e+01 2.42709463e+01 | -1.23656821e+01 -1.57941791e+01 2.42709463e+01 14 6.10959645e+00 2.64219191e+01 -2.74142906e+01 | 6.10959645e+00 2.64219191e+01 -2.74142906e+01 15 9.35939413e+00 -2.87707321e+01 1.84074183e+01 | 9.35939413e+00 -2.87707321e+01 1.84074183e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = TFF (Configuration in file "config-N-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)) = 19.666940706069916 2^p V(r_1,...,r_N) = 19.666940706069898 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 -1.94988792e+01 -1.20677584e+01 -2.15222592e+01 | -1.94988792e+01 -1.20677584e+01 -2.15222592e+01 1 2.28019484e+01 -1.62400649e+01 9.55859910e+00 | 2.28019484e+01 -1.62400649e+01 9.55859910e+00 2 6.68088654e+00 -2.99691530e+00 5.62332839e+00 | 6.68088654e+00 -2.99691530e+00 5.62332839e+00 3 -9.98395575e+00 3.13047386e+01 6.34033166e+00 | -9.98395575e+00 3.13047386e+01 6.34033166e+00 4 -1.94988792e+01 -1.20677584e+01 -2.15222592e+01 | -1.94988792e+01 -1.20677584e+01 -2.15222592e+01 5 2.28019484e+01 -1.62400649e+01 9.55859910e+00 | 2.28019484e+01 -1.62400649e+01 9.55859910e+00 6 6.68088654e+00 -2.99691530e+00 5.62332839e+00 | 6.68088654e+00 -2.99691530e+00 5.62332839e+00 7 -9.98395575e+00 3.13047386e+01 6.34033166e+00 | -9.98395575e+00 3.13047386e+01 6.34033166e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTT (Configuration in file "config-N-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)) = 76.03279961559507 2^p V(r_1,...,r_N) = 76.03279961559508 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 -2.31135322e+01 -5.35713208e+00 1.05342035e-01 | -2.31135322e+01 -5.35713208e+00 1.05342035e-01 1 2.27578729e+01 5.65629542e+00 1.63771522e+00 | 2.27578729e+01 5.65629542e+00 1.63771522e+00 2 4.34141000e-01 -5.20095069e-01 -1.80072497e+01 | 4.34141000e-01 -5.20095069e-01 -1.80072497e+01 3 -7.84817624e-02 2.20931729e-01 1.62641925e+01 | -7.84817624e-02 2.20931729e-01 1.62641925e+01 4 -2.31135322e+01 -5.35713208e+00 1.05342035e-01 | -2.31135322e+01 -5.35713208e+00 1.05342035e-01 5 2.27578729e+01 5.65629542e+00 1.63771522e+00 | 2.27578729e+01 5.65629542e+00 1.63771522e+00 6 4.34141000e-01 -5.20095069e-01 -1.80072497e+01 | 4.34141000e-01 -5.20095069e-01 -1.80072497e+01 7 -7.84817624e-02 2.20931729e-01 1.62641925e+01 | -7.84817624e-02 2.20931729e-01 1.62641925e+01 8 -2.31135322e+01 -5.35713208e+00 1.05342035e-01 | -2.31135322e+01 -5.35713208e+00 1.05342035e-01 9 2.27578729e+01 5.65629542e+00 1.63771522e+00 | 2.27578729e+01 5.65629542e+00 1.63771522e+00 10 4.34141000e-01 -5.20095069e-01 -1.80072497e+01 | 4.34141000e-01 -5.20095069e-01 -1.80072497e+01 11 -7.84817624e-02 2.20931729e-01 1.62641925e+01 | -7.84817624e-02 2.20931729e-01 1.62641925e+01 12 -2.31135322e+01 -5.35713208e+00 1.05342035e-01 | -2.31135322e+01 -5.35713208e+00 1.05342035e-01 13 2.27578729e+01 5.65629542e+00 1.63771522e+00 | 2.27578729e+01 5.65629542e+00 1.63771522e+00 14 4.34141000e-01 -5.20095069e-01 -1.80072497e+01 | 4.34141000e-01 -5.20095069e-01 -1.80072497e+01 15 -7.84817624e-02 2.20931729e-01 1.62641925e+01 | -7.84817624e-02 2.20931729e-01 1.62641925e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FTF (Configuration in file "config-N-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)) = 15.54379386920724 2^p V(r_1,...,r_N) = 15.543793869207244 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 1.37255308e+01 2.85891670e+00 -2.60683289e+01 | 1.37255308e+01 2.85891670e+00 -2.60683289e+01 1 -2.20809962e+01 3.62728629e+00 2.74819173e+01 | -2.20809962e+01 3.62728629e+00 2.74819173e+01 2 -6.76056622e+00 3.12566013e+00 -1.90709996e+01 | -6.76056622e+00 3.12566013e+00 -1.90709996e+01 3 1.51160316e+01 -9.61186312e+00 1.76574111e+01 | 1.51160316e+01 -9.61186312e+00 1.76574111e+01 4 1.37255308e+01 2.85891670e+00 -2.60683289e+01 | 1.37255308e+01 2.85891670e+00 -2.60683289e+01 5 -2.20809962e+01 3.62728629e+00 2.74819173e+01 | -2.20809962e+01 3.62728629e+00 2.74819173e+01 6 -6.76056622e+00 3.12566013e+00 -1.90709996e+01 | -6.76056622e+00 3.12566013e+00 -1.90709996e+01 7 1.51160316e+01 -9.61186312e+00 1.76574111e+01 | 1.51160316e+01 -9.61186312e+00 1.76574111e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = N, PBC = FFT (Configuration in file "config-N-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)) = 28.899382785817753 2^p V(r_1,...,r_N) = 28.899382785817735 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 -1.43817096e+01 4.74313957e+00 1.16366319e+01 | -1.43817096e+01 4.74313957e+00 1.16366319e+01 1 -7.67098948e+00 -1.71208606e+01 2.17850711e+01 | -7.67098948e+00 -1.71208606e+01 2.17850711e+01 2 3.53371536e+01 -8.07329396e+00 -3.19804370e+01 | 3.53371536e+01 -8.07329396e+00 -3.19804370e+01 3 -1.32844546e+01 2.04510150e+01 -1.44126598e+00 | -1.32844546e+01 2.04510150e+01 -1.44126598e+00 4 -1.43817096e+01 4.74313957e+00 1.16366319e+01 | -1.43817096e+01 4.74313957e+00 1.16366319e+01 5 -7.67098948e+00 -1.71208606e+01 2.17850711e+01 | -7.67098948e+00 -1.71208606e+01 2.17850711e+01 6 3.53371536e+01 -8.07329396e+00 -3.19804370e+01 | 3.53371536e+01 -8.07329396e+00 -3.19804370e+01 7 -1.32844546e+01 2.04510150e+01 -1.44126598e+00 | -1.32844546e+01 2.04510150e+01 -1.44126598e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTT (Configuration in file "config-Ti-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)) = 147.12980115527776 2^p V(r_1,...,r_N) = 147.12980115527787 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 -2.62166794e+00 -1.36349433e+01 1.40535861e+01 | -2.62166794e+00 -1.36349433e+01 1.40535861e+01 1 7.42049759e+00 6.57281567e+00 5.51565612e+00 | 7.42049759e+00 6.57281567e+00 5.51565612e+00 2 -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 | -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 3 -2.36544281e+00 1.40096228e+01 -1.17751313e+01 | -2.36544281e+00 1.40096228e+01 -1.17751313e+01 4 -2.62166794e+00 -1.36349433e+01 1.40535861e+01 | -2.62166794e+00 -1.36349433e+01 1.40535861e+01 5 7.42049759e+00 6.57281567e+00 5.51565612e+00 | 7.42049759e+00 6.57281567e+00 5.51565612e+00 6 -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 | -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 7 -2.36544281e+00 1.40096228e+01 -1.17751313e+01 | -2.36544281e+00 1.40096228e+01 -1.17751313e+01 8 -2.62166794e+00 -1.36349433e+01 1.40535861e+01 | -2.62166794e+00 -1.36349433e+01 1.40535861e+01 9 7.42049759e+00 6.57281567e+00 5.51565612e+00 | 7.42049759e+00 6.57281567e+00 5.51565612e+00 10 -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 | -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 11 -2.36544281e+00 1.40096228e+01 -1.17751313e+01 | -2.36544281e+00 1.40096228e+01 -1.17751313e+01 12 -2.62166794e+00 -1.36349433e+01 1.40535861e+01 | -2.62166794e+00 -1.36349433e+01 1.40535861e+01 13 7.42049759e+00 6.57281567e+00 5.51565612e+00 | 7.42049759e+00 6.57281567e+00 5.51565612e+00 14 -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 | -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 15 -2.36544281e+00 1.40096228e+01 -1.17751313e+01 | -2.36544281e+00 1.40096228e+01 -1.17751313e+01 16 -2.62166794e+00 -1.36349433e+01 1.40535861e+01 | -2.62166794e+00 -1.36349433e+01 1.40535861e+01 17 7.42049759e+00 6.57281567e+00 5.51565612e+00 | 7.42049759e+00 6.57281567e+00 5.51565612e+00 18 -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 | -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 19 -2.36544281e+00 1.40096228e+01 -1.17751313e+01 | -2.36544281e+00 1.40096228e+01 -1.17751313e+01 20 -2.62166794e+00 -1.36349433e+01 1.40535861e+01 | -2.62166794e+00 -1.36349433e+01 1.40535861e+01 21 7.42049759e+00 6.57281567e+00 5.51565612e+00 | 7.42049759e+00 6.57281567e+00 5.51565612e+00 22 -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 | -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 23 -2.36544281e+00 1.40096228e+01 -1.17751313e+01 | -2.36544281e+00 1.40096228e+01 -1.17751313e+01 24 -2.62166794e+00 -1.36349433e+01 1.40535861e+01 | -2.62166794e+00 -1.36349433e+01 1.40535861e+01 25 7.42049759e+00 6.57281567e+00 5.51565612e+00 | 7.42049759e+00 6.57281567e+00 5.51565612e+00 26 -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 | -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 27 -2.36544281e+00 1.40096228e+01 -1.17751313e+01 | -2.36544281e+00 1.40096228e+01 -1.17751313e+01 28 -2.62166794e+00 -1.36349433e+01 1.40535861e+01 | -2.62166794e+00 -1.36349433e+01 1.40535861e+01 29 7.42049759e+00 6.57281567e+00 5.51565612e+00 | 7.42049759e+00 6.57281567e+00 5.51565612e+00 30 -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 | -2.43338683e+00 -6.94749509e+00 -7.79411091e+00 31 -2.36544281e+00 1.40096228e+01 -1.17751313e+01 | -2.36544281e+00 1.40096228e+01 -1.17751313e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TTF (Configuration in file "config-Ti-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)) = 63.553880557709604 2^p V(r_1,...,r_N) = 63.55388055770959 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 -1.11928703e+01 -1.28261067e+01 -2.17941258e+01 | -1.11928703e+01 -1.28261067e+01 -2.17941258e+01 1 6.75081100e+00 2.56743828e+01 -2.53864172e+01 | 6.75081100e+00 2.56743828e+01 -2.53864172e+01 2 9.23812655e+00 -1.59427492e+01 3.05988313e+01 | 9.23812655e+00 -1.59427492e+01 3.05988313e+01 3 -4.79606723e+00 3.09447321e+00 1.65817117e+01 | -4.79606723e+00 3.09447321e+00 1.65817117e+01 4 -1.11928703e+01 -1.28261067e+01 -2.17941258e+01 | -1.11928703e+01 -1.28261067e+01 -2.17941258e+01 5 6.75081100e+00 2.56743828e+01 -2.53864172e+01 | 6.75081100e+00 2.56743828e+01 -2.53864172e+01 6 9.23812655e+00 -1.59427492e+01 3.05988313e+01 | 9.23812655e+00 -1.59427492e+01 3.05988313e+01 7 -4.79606723e+00 3.09447321e+00 1.65817117e+01 | -4.79606723e+00 3.09447321e+00 1.65817117e+01 8 -1.11928703e+01 -1.28261067e+01 -2.17941258e+01 | -1.11928703e+01 -1.28261067e+01 -2.17941258e+01 9 6.75081100e+00 2.56743828e+01 -2.53864172e+01 | 6.75081100e+00 2.56743828e+01 -2.53864172e+01 10 9.23812655e+00 -1.59427492e+01 3.05988313e+01 | 9.23812655e+00 -1.59427492e+01 3.05988313e+01 11 -4.79606723e+00 3.09447321e+00 1.65817117e+01 | -4.79606723e+00 3.09447321e+00 1.65817117e+01 12 -1.11928703e+01 -1.28261067e+01 -2.17941258e+01 | -1.11928703e+01 -1.28261067e+01 -2.17941258e+01 13 6.75081100e+00 2.56743828e+01 -2.53864172e+01 | 6.75081100e+00 2.56743828e+01 -2.53864172e+01 14 9.23812655e+00 -1.59427492e+01 3.05988313e+01 | 9.23812655e+00 -1.59427492e+01 3.05988313e+01 15 -4.79606723e+00 3.09447321e+00 1.65817117e+01 | -4.79606723e+00 3.09447321e+00 1.65817117e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFT (Configuration in file "config-Ti-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)) = 28.26167612170625 2^p V(r_1,...,r_N) = 28.261676121706248 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 3.11000656e+00 -1.54213705e+01 3.63128024e+00 | 3.11000656e+00 -1.54213705e+01 3.63128024e+00 1 4.30723605e+00 1.37344357e+01 -3.40627268e+00 | 4.30723605e+00 1.37344357e+01 -3.40627268e+00 2 -2.40167927e+00 -1.21900502e+01 -4.30508889e+00 | -2.40167927e+00 -1.21900502e+01 -4.30508889e+00 3 -5.01556334e+00 1.38769849e+01 4.08008133e+00 | -5.01556334e+00 1.38769849e+01 4.08008133e+00 4 3.11000656e+00 -1.54213705e+01 3.63128024e+00 | 3.11000656e+00 -1.54213705e+01 3.63128024e+00 5 4.30723605e+00 1.37344357e+01 -3.40627268e+00 | 4.30723605e+00 1.37344357e+01 -3.40627268e+00 6 -2.40167927e+00 -1.21900502e+01 -4.30508889e+00 | -2.40167927e+00 -1.21900502e+01 -4.30508889e+00 7 -5.01556334e+00 1.38769849e+01 4.08008133e+00 | -5.01556334e+00 1.38769849e+01 4.08008133e+00 8 3.11000656e+00 -1.54213705e+01 3.63128024e+00 | 3.11000656e+00 -1.54213705e+01 3.63128024e+00 9 4.30723605e+00 1.37344357e+01 -3.40627268e+00 | 4.30723605e+00 1.37344357e+01 -3.40627268e+00 10 -2.40167927e+00 -1.21900502e+01 -4.30508889e+00 | -2.40167927e+00 -1.21900502e+01 -4.30508889e+00 11 -5.01556334e+00 1.38769849e+01 4.08008133e+00 | -5.01556334e+00 1.38769849e+01 4.08008133e+00 12 3.11000656e+00 -1.54213705e+01 3.63128024e+00 | 3.11000656e+00 -1.54213705e+01 3.63128024e+00 13 4.30723605e+00 1.37344357e+01 -3.40627268e+00 | 4.30723605e+00 1.37344357e+01 -3.40627268e+00 14 -2.40167927e+00 -1.21900502e+01 -4.30508889e+00 | -2.40167927e+00 -1.21900502e+01 -4.30508889e+00 15 -5.01556334e+00 1.38769849e+01 4.08008133e+00 | -5.01556334e+00 1.38769849e+01 4.08008133e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = TFF (Configuration in file "config-Ti-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)) = 17.931468695294292 2^p V(r_1,...,r_N) = 17.93146869529431 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 7.72398274e+00 -1.65467197e+01 -1.76815192e+01 | 7.72398274e+00 -1.65467197e+01 -1.76815192e+01 1 -7.37248582e+00 1.96517768e+01 -1.70428983e+01 | -7.37248582e+00 1.96517768e+01 -1.70428983e+01 2 -9.28001628e+00 -2.08920817e+01 1.64637120e+01 | -9.28001628e+00 -2.08920817e+01 1.64637120e+01 3 8.92851936e+00 1.77870246e+01 1.82607055e+01 | 8.92851936e+00 1.77870246e+01 1.82607055e+01 4 7.72398274e+00 -1.65467197e+01 -1.76815192e+01 | 7.72398274e+00 -1.65467197e+01 -1.76815192e+01 5 -7.37248582e+00 1.96517768e+01 -1.70428983e+01 | -7.37248582e+00 1.96517768e+01 -1.70428983e+01 6 -9.28001628e+00 -2.08920817e+01 1.64637120e+01 | -9.28001628e+00 -2.08920817e+01 1.64637120e+01 7 8.92851936e+00 1.77870246e+01 1.82607055e+01 | 8.92851936e+00 1.77870246e+01 1.82607055e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTT (Configuration in file "config-Ti-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)) = 172.05610726933517 2^p V(r_1,...,r_N) = 172.0561072693352 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 -5.84137585e+01 -2.28688644e+01 -5.76412593e+01 | -5.84137585e+01 -2.28688644e+01 -5.76412593e+01 1 3.89566051e+01 2.28772465e+01 -2.50715916e+01 | 3.89566051e+01 2.28772465e+01 -2.50715916e+01 2 6.26624979e+01 -3.03485673e+01 5.03027258e+01 | 6.26624979e+01 -3.03485673e+01 5.03027258e+01 3 -4.32053444e+01 3.03401853e+01 3.24101251e+01 | -4.32053444e+01 3.03401853e+01 3.24101251e+01 4 -5.84137585e+01 -2.28688644e+01 -5.76412593e+01 | -5.84137585e+01 -2.28688644e+01 -5.76412593e+01 5 3.89566051e+01 2.28772465e+01 -2.50715916e+01 | 3.89566051e+01 2.28772465e+01 -2.50715916e+01 6 6.26624979e+01 -3.03485673e+01 5.03027258e+01 | 6.26624979e+01 -3.03485673e+01 5.03027258e+01 7 -4.32053444e+01 3.03401853e+01 3.24101251e+01 | -4.32053444e+01 3.03401853e+01 3.24101251e+01 8 -5.84137585e+01 -2.28688644e+01 -5.76412593e+01 | -5.84137585e+01 -2.28688644e+01 -5.76412593e+01 9 3.89566051e+01 2.28772465e+01 -2.50715916e+01 | 3.89566051e+01 2.28772465e+01 -2.50715916e+01 10 6.26624979e+01 -3.03485673e+01 5.03027258e+01 | 6.26624979e+01 -3.03485673e+01 5.03027258e+01 11 -4.32053444e+01 3.03401853e+01 3.24101251e+01 | -4.32053444e+01 3.03401853e+01 3.24101251e+01 12 -5.84137585e+01 -2.28688644e+01 -5.76412593e+01 | -5.84137585e+01 -2.28688644e+01 -5.76412593e+01 13 3.89566051e+01 2.28772465e+01 -2.50715916e+01 | 3.89566051e+01 2.28772465e+01 -2.50715916e+01 14 6.26624979e+01 -3.03485673e+01 5.03027258e+01 | 6.26624979e+01 -3.03485673e+01 5.03027258e+01 15 -4.32053444e+01 3.03401853e+01 3.24101251e+01 | -4.32053444e+01 3.03401853e+01 3.24101251e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FTF (Configuration in file "config-Ti-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)) = 2.57161950936844 2^p V(r_1,...,r_N) = 2.5716195093684395 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 -1.24772362e+01 -3.52205583e+00 -1.05525287e+01 | -1.24772362e+01 -3.52205583e+00 -1.05525287e+01 1 1.38814027e+01 5.68877052e+00 -1.61065540e+01 | 1.38814027e+01 5.68877052e+00 -1.61065540e+01 2 1.00463949e+01 -5.00829115e+00 1.52687066e+01 | 1.00463949e+01 -5.00829115e+00 1.52687066e+01 3 -1.14505614e+01 2.84157646e+00 1.13903761e+01 | -1.14505614e+01 2.84157646e+00 1.13903761e+01 4 -1.24772362e+01 -3.52205583e+00 -1.05525287e+01 | -1.24772362e+01 -3.52205583e+00 -1.05525287e+01 5 1.38814027e+01 5.68877052e+00 -1.61065540e+01 | 1.38814027e+01 5.68877052e+00 -1.61065540e+01 6 1.00463949e+01 -5.00829115e+00 1.52687066e+01 | 1.00463949e+01 -5.00829115e+00 1.52687066e+01 7 -1.14505614e+01 2.84157646e+00 1.13903761e+01 | -1.14505614e+01 2.84157646e+00 1.13903761e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ti, PBC = FFT (Configuration in file "config-Ti-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)) = 28.576845854361924 2^p V(r_1,...,r_N) = 28.57684585436194 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 -1.96518833e+01 -3.12290397e+01 -1.79499126e+01 | -1.96518833e+01 -3.12290397e+01 -1.79499126e+01 1 1.56040483e+01 1.87969584e+01 -4.72134967e+00 | 1.56040483e+01 1.87969584e+01 -4.72134967e+00 2 2.18171923e+01 -1.84550193e+01 8.59787030e+00 | 2.18171923e+01 -1.84550193e+01 8.59787030e+00 3 -1.77693573e+01 3.08871006e+01 1.40733920e+01 | -1.77693573e+01 3.08871006e+01 1.40733920e+01 4 -1.96518833e+01 -3.12290397e+01 -1.79499126e+01 | -1.96518833e+01 -3.12290397e+01 -1.79499126e+01 5 1.56040483e+01 1.87969584e+01 -4.72134967e+00 | 1.56040483e+01 1.87969584e+01 -4.72134967e+00 6 2.18171923e+01 -1.84550193e+01 8.59787030e+00 | 2.18171923e+01 -1.84550193e+01 8.59787030e+00 7 -1.77693573e+01 3.08871006e+01 1.40733920e+01 | -1.77693573e+01 3.08871006e+01 1.40733920e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu N Ti, PBC = TTT (Configuration in file "config-CuNTi-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)) = -2.1871963907209997 2^p V(r_1,...,r_N) = -2.187196390720851 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 -1.43216524e+01 2.04543391e+01 1.91232077e+01 | -1.43216524e+01 2.04543391e+01 1.91232077e+01 1 8.29554079e+00 2.25246289e+01 -1.93444868e+01 | 8.29554079e+00 2.25246289e+01 -1.93444868e+01 2 9.36742673e+00 -1.77863838e+01 2.89028218e+01 | 9.36742673e+00 -1.77863838e+01 2.89028218e+01 3 -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 | -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 4 -1.43216524e+01 2.04543391e+01 1.91232077e+01 | -1.43216524e+01 2.04543391e+01 1.91232077e+01 5 8.29554079e+00 2.25246289e+01 -1.93444868e+01 | 8.29554079e+00 2.25246289e+01 -1.93444868e+01 6 9.36742673e+00 -1.77863838e+01 2.89028218e+01 | 9.36742673e+00 -1.77863838e+01 2.89028218e+01 7 -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 | -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 8 -1.43216524e+01 2.04543391e+01 1.91232077e+01 | -1.43216524e+01 2.04543391e+01 1.91232077e+01 9 8.29554079e+00 2.25246289e+01 -1.93444868e+01 | 8.29554079e+00 2.25246289e+01 -1.93444868e+01 10 9.36742673e+00 -1.77863838e+01 2.89028218e+01 | 9.36742673e+00 -1.77863838e+01 2.89028218e+01 11 -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 | -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 12 -1.43216524e+01 2.04543391e+01 1.91232077e+01 | -1.43216524e+01 2.04543391e+01 1.91232077e+01 13 8.29554079e+00 2.25246289e+01 -1.93444868e+01 | 8.29554079e+00 2.25246289e+01 -1.93444868e+01 14 9.36742673e+00 -1.77863838e+01 2.89028218e+01 | 9.36742673e+00 -1.77863838e+01 2.89028218e+01 15 -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 | -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 16 -1.43216524e+01 2.04543391e+01 1.91232077e+01 | -1.43216524e+01 2.04543391e+01 1.91232077e+01 17 8.29554079e+00 2.25246289e+01 -1.93444868e+01 | 8.29554079e+00 2.25246289e+01 -1.93444868e+01 18 9.36742673e+00 -1.77863838e+01 2.89028218e+01 | 9.36742673e+00 -1.77863838e+01 2.89028218e+01 19 -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 | -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 20 -1.43216524e+01 2.04543391e+01 1.91232077e+01 | -1.43216524e+01 2.04543391e+01 1.91232077e+01 21 8.29554079e+00 2.25246289e+01 -1.93444868e+01 | 8.29554079e+00 2.25246289e+01 -1.93444868e+01 22 9.36742673e+00 -1.77863838e+01 2.89028218e+01 | 9.36742673e+00 -1.77863838e+01 2.89028218e+01 23 -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 | -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 24 -1.43216524e+01 2.04543391e+01 1.91232077e+01 | -1.43216524e+01 2.04543391e+01 1.91232077e+01 25 8.29554079e+00 2.25246289e+01 -1.93444868e+01 | 8.29554079e+00 2.25246289e+01 -1.93444868e+01 26 9.36742673e+00 -1.77863838e+01 2.89028218e+01 | 9.36742673e+00 -1.77863838e+01 2.89028218e+01 27 -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 | -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 28 -1.43216524e+01 2.04543391e+01 1.91232077e+01 | -1.43216524e+01 2.04543391e+01 1.91232077e+01 29 8.29554079e+00 2.25246289e+01 -1.93444868e+01 | 8.29554079e+00 2.25246289e+01 -1.93444868e+01 30 9.36742673e+00 -1.77863838e+01 2.89028218e+01 | 9.36742673e+00 -1.77863838e+01 2.89028218e+01 31 -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 | -3.34131517e+00 -2.51925842e+01 -2.86815427e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu N Ti, PBC = TTF (Configuration in file "config-CuNTi-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)) = -31.605765889215537 2^p V(r_1,...,r_N) = -31.605765889215505 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 -4.10292977e+00 -4.70726667e+00 -6.79138040e+00 | -4.10292977e+00 -4.70726667e+00 -6.79138040e+00 1 2.53977694e+00 2.92588268e+00 -1.42426322e+01 | 2.53977694e+00 2.92588268e+00 -1.42426322e+01 2 6.83848072e+00 -2.91296428e+00 9.89194686e+00 | 6.83848072e+00 -2.91296428e+00 9.89194686e+00 3 -5.27532789e+00 4.69434827e+00 1.11420657e+01 | -5.27532789e+00 4.69434827e+00 1.11420657e+01 4 -4.10292977e+00 -4.70726667e+00 -6.79138040e+00 | -4.10292977e+00 -4.70726667e+00 -6.79138040e+00 5 2.53977694e+00 2.92588268e+00 -1.42426322e+01 | 2.53977694e+00 2.92588268e+00 -1.42426322e+01 6 6.83848072e+00 -2.91296428e+00 9.89194686e+00 | 6.83848072e+00 -2.91296428e+00 9.89194686e+00 7 -5.27532789e+00 4.69434827e+00 1.11420657e+01 | -5.27532789e+00 4.69434827e+00 1.11420657e+01 8 -4.10292977e+00 -4.70726667e+00 -6.79138040e+00 | -4.10292977e+00 -4.70726667e+00 -6.79138040e+00 9 2.53977694e+00 2.92588268e+00 -1.42426322e+01 | 2.53977694e+00 2.92588268e+00 -1.42426322e+01 10 6.83848072e+00 -2.91296428e+00 9.89194686e+00 | 6.83848072e+00 -2.91296428e+00 9.89194686e+00 11 -5.27532789e+00 4.69434827e+00 1.11420657e+01 | -5.27532789e+00 4.69434827e+00 1.11420657e+01 12 -4.10292977e+00 -4.70726667e+00 -6.79138040e+00 | -4.10292977e+00 -4.70726667e+00 -6.79138040e+00 13 2.53977694e+00 2.92588268e+00 -1.42426322e+01 | 2.53977694e+00 2.92588268e+00 -1.42426322e+01 14 6.83848072e+00 -2.91296428e+00 9.89194686e+00 | 6.83848072e+00 -2.91296428e+00 9.89194686e+00 15 -5.27532789e+00 4.69434827e+00 1.11420657e+01 | -5.27532789e+00 4.69434827e+00 1.11420657e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu N Ti, PBC = TFT (Configuration in file "config-CuNTi-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)) = -4.160122996400766 2^p V(r_1,...,r_N) = -4.160122996400799 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 7.36120906e+00 -2.17159060e+01 3.18334012e+00 | 7.36120906e+00 -2.17159060e+01 3.18334012e+00 1 -1.36610165e+01 2.63823790e+01 -8.13683004e+00 | -1.36610165e+01 2.63823790e+01 -8.13683004e+00 2 -7.59766136e+00 -1.88776561e+01 1.60523983e+01 | -7.59766136e+00 -1.88776561e+01 1.60523983e+01 3 1.38974688e+01 1.42111831e+01 -1.10989084e+01 | 1.38974688e+01 1.42111831e+01 -1.10989084e+01 4 7.36120906e+00 -2.17159060e+01 3.18334012e+00 | 7.36120906e+00 -2.17159060e+01 3.18334012e+00 5 -1.36610165e+01 2.63823790e+01 -8.13683004e+00 | -1.36610165e+01 2.63823790e+01 -8.13683004e+00 6 -7.59766136e+00 -1.88776561e+01 1.60523983e+01 | -7.59766136e+00 -1.88776561e+01 1.60523983e+01 7 1.38974688e+01 1.42111831e+01 -1.10989084e+01 | 1.38974688e+01 1.42111831e+01 -1.10989084e+01 8 7.36120906e+00 -2.17159060e+01 3.18334012e+00 | 7.36120906e+00 -2.17159060e+01 3.18334012e+00 9 -1.36610165e+01 2.63823790e+01 -8.13683004e+00 | -1.36610165e+01 2.63823790e+01 -8.13683004e+00 10 -7.59766136e+00 -1.88776561e+01 1.60523983e+01 | -7.59766136e+00 -1.88776561e+01 1.60523983e+01 11 1.38974688e+01 1.42111831e+01 -1.10989084e+01 | 1.38974688e+01 1.42111831e+01 -1.10989084e+01 12 7.36120906e+00 -2.17159060e+01 3.18334012e+00 | 7.36120906e+00 -2.17159060e+01 3.18334012e+00 13 -1.36610165e+01 2.63823790e+01 -8.13683004e+00 | -1.36610165e+01 2.63823790e+01 -8.13683004e+00 14 -7.59766136e+00 -1.88776561e+01 1.60523983e+01 | -7.59766136e+00 -1.88776561e+01 1.60523983e+01 15 1.38974688e+01 1.42111831e+01 -1.10989084e+01 | 1.38974688e+01 1.42111831e+01 -1.10989084e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu N Ti, PBC = TFF (Configuration in file "config-CuNTi-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)) = -13.644361330297608 2^p V(r_1,...,r_N) = -13.644361330297603 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 -6.04509658e+00 3.71858039e-01 -1.52903697e+00 | -6.04509658e+00 3.71858039e-01 -1.52903697e+00 1 3.10640884e+00 5.46398540e+00 -1.20334931e+01 | 3.10640884e+00 5.46398540e+00 -1.20334931e+01 2 7.94747611e+00 -1.16661862e+01 7.23697650e+00 | 7.94747611e+00 -1.16661862e+01 7.23697650e+00 3 -5.00878837e+00 5.83034276e+00 6.32555358e+00 | -5.00878837e+00 5.83034276e+00 6.32555358e+00 4 -6.04509658e+00 3.71858039e-01 -1.52903697e+00 | -6.04509658e+00 3.71858039e-01 -1.52903697e+00 5 3.10640884e+00 5.46398540e+00 -1.20334931e+01 | 3.10640884e+00 5.46398540e+00 -1.20334931e+01 6 7.94747611e+00 -1.16661862e+01 7.23697650e+00 | 7.94747611e+00 -1.16661862e+01 7.23697650e+00 7 -5.00878837e+00 5.83034276e+00 6.32555358e+00 | -5.00878837e+00 5.83034276e+00 6.32555358e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu N Ti, PBC = FTT (Configuration in file "config-CuNTi-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)) = 14.342227711470661 2^p V(r_1,...,r_N) = 14.342227711470617 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 -3.17277477e+01 -2.30710264e+01 3.33661539e+00 | -3.17277477e+01 -2.30710264e+01 3.33661539e+00 1 4.18749190e+01 1.62771154e+01 -1.70260922e+01 | 4.18749190e+01 1.62771154e+01 -1.70260922e+01 2 1.11759151e+01 -2.24297303e+00 -1.75215242e+01 | 1.11759151e+01 -2.24297303e+00 -1.75215242e+01 3 -2.13230864e+01 9.03688403e+00 3.12110009e+01 | -2.13230864e+01 9.03688403e+00 3.12110009e+01 4 -3.17277477e+01 -2.30710264e+01 3.33661539e+00 | -3.17277477e+01 -2.30710264e+01 3.33661539e+00 5 4.18749190e+01 1.62771154e+01 -1.70260922e+01 | 4.18749190e+01 1.62771154e+01 -1.70260922e+01 6 1.11759151e+01 -2.24297303e+00 -1.75215242e+01 | 1.11759151e+01 -2.24297303e+00 -1.75215242e+01 7 -2.13230864e+01 9.03688403e+00 3.12110009e+01 | -2.13230864e+01 9.03688403e+00 3.12110009e+01 8 -3.17277477e+01 -2.30710264e+01 3.33661539e+00 | -3.17277477e+01 -2.30710264e+01 3.33661539e+00 9 4.18749190e+01 1.62771154e+01 -1.70260922e+01 | 4.18749190e+01 1.62771154e+01 -1.70260922e+01 10 1.11759151e+01 -2.24297303e+00 -1.75215242e+01 | 1.11759151e+01 -2.24297303e+00 -1.75215242e+01 11 -2.13230864e+01 9.03688403e+00 3.12110009e+01 | -2.13230864e+01 9.03688403e+00 3.12110009e+01 12 -3.17277477e+01 -2.30710264e+01 3.33661539e+00 | -3.17277477e+01 -2.30710264e+01 3.33661539e+00 13 4.18749190e+01 1.62771154e+01 -1.70260922e+01 | 4.18749190e+01 1.62771154e+01 -1.70260922e+01 14 1.11759151e+01 -2.24297303e+00 -1.75215242e+01 | 1.11759151e+01 -2.24297303e+00 -1.75215242e+01 15 -2.13230864e+01 9.03688403e+00 3.12110009e+01 | -2.13230864e+01 9.03688403e+00 3.12110009e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu N Ti, PBC = FTF (Configuration in file "config-CuNTi-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)) = -7.784261552685838 2^p V(r_1,...,r_N) = -7.784261552685831 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 -2.21175685e+01 2.48334783e+01 -1.41745914e+00 | -2.21175685e+01 2.48334783e+01 -1.41745914e+00 1 2.91220555e+01 -2.62550949e+01 -1.61540858e+01 | 2.91220555e+01 -2.62550949e+01 -1.61540858e+01 2 5.43042162e+00 7.34972155e+00 7.80704522e+00 | 5.43042162e+00 7.34972155e+00 7.80704522e+00 3 -1.24349086e+01 -5.92810494e+00 9.76449974e+00 | -1.24349086e+01 -5.92810494e+00 9.76449974e+00 4 -2.21175685e+01 2.48334783e+01 -1.41745914e+00 | -2.21175685e+01 2.48334783e+01 -1.41745914e+00 5 2.91220555e+01 -2.62550949e+01 -1.61540858e+01 | 2.91220555e+01 -2.62550949e+01 -1.61540858e+01 6 5.43042162e+00 7.34972155e+00 7.80704522e+00 | 5.43042162e+00 7.34972155e+00 7.80704522e+00 7 -1.24349086e+01 -5.92810494e+00 9.76449974e+00 | -1.24349086e+01 -5.92810494e+00 9.76449974e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu N Ti, PBC = FFT (Configuration in file "config-CuNTi-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)) = -19.31276570935632 2^p V(r_1,...,r_N) = -19.312765709356317 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 9.48185169e-01 3.83157896e+00 -4.75929292e+00 | 9.48185169e-01 3.83157896e+00 -4.75929292e+00 1 4.71847173e+00 3.70032292e+00 -2.22766140e+00 | 4.71847173e+00 3.70032292e+00 -2.22766140e+00 2 4.77970607e+00 -8.59397243e+00 2.09064674e+00 | 4.77970607e+00 -8.59397243e+00 2.09064674e+00 3 -1.04463630e+01 1.06207056e+00 4.89630758e+00 | -1.04463630e+01 1.06207056e+00 4.89630758e+00 4 9.48185169e-01 3.83157896e+00 -4.75929292e+00 | 9.48185169e-01 3.83157896e+00 -4.75929292e+00 5 4.71847173e+00 3.70032292e+00 -2.22766140e+00 | 4.71847173e+00 3.70032292e+00 -2.22766140e+00 6 4.77970607e+00 -8.59397243e+00 2.09064674e+00 | 4.77970607e+00 -8.59397243e+00 2.09064674e+00 7 -1.04463630e+01 1.06207056e+00 4.89630758e+00 | -1.04463630e+01 1.06207056e+00 4.89630758e+00 ------------------------------------------------------------------------------------------------------------------------ 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.