!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_Bonny_Pasianot_FeCuNi__MO_469343973171_004 Supported species : Cu Fe Ni 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)) = 3583.04092455 2^p V(r_1,...,r_N) = 3583.04092455 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 -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 | -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 1 2.71818756e+02 1.01752265e+02 -1.80277841e+02 | 2.71818756e+02 1.01752265e+02 -1.80277841e+02 2 2.79525945e+02 -2.63615958e+02 3.96608907e+02 | 2.79525945e+02 -2.63615958e+02 3.96608907e+02 3 -2.65377822e+02 1.20624839e+03 7.64325419e+02 | -2.65377822e+02 1.20624839e+03 7.64325419e+02 4 -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 | -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 5 2.71818756e+02 1.01752265e+02 -1.80277841e+02 | 2.71818756e+02 1.01752265e+02 -1.80277841e+02 6 2.79525945e+02 -2.63615958e+02 3.96608907e+02 | 2.79525945e+02 -2.63615958e+02 3.96608907e+02 7 -2.65377822e+02 1.20624839e+03 7.64325419e+02 | -2.65377822e+02 1.20624839e+03 7.64325419e+02 8 -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 | -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 9 2.71818756e+02 1.01752265e+02 -1.80277841e+02 | 2.71818756e+02 1.01752265e+02 -1.80277841e+02 10 2.79525945e+02 -2.63615958e+02 3.96608907e+02 | 2.79525945e+02 -2.63615958e+02 3.96608907e+02 11 -2.65377822e+02 1.20624839e+03 7.64325419e+02 | -2.65377822e+02 1.20624839e+03 7.64325419e+02 12 -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 | -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 13 2.71818756e+02 1.01752265e+02 -1.80277841e+02 | 2.71818756e+02 1.01752265e+02 -1.80277841e+02 14 2.79525945e+02 -2.63615958e+02 3.96608907e+02 | 2.79525945e+02 -2.63615958e+02 3.96608907e+02 15 -2.65377822e+02 1.20624839e+03 7.64325419e+02 | -2.65377822e+02 1.20624839e+03 7.64325419e+02 16 -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 | -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 17 2.71818756e+02 1.01752265e+02 -1.80277841e+02 | 2.71818756e+02 1.01752265e+02 -1.80277841e+02 18 2.79525945e+02 -2.63615958e+02 3.96608907e+02 | 2.79525945e+02 -2.63615958e+02 3.96608907e+02 19 -2.65377822e+02 1.20624839e+03 7.64325419e+02 | -2.65377822e+02 1.20624839e+03 7.64325419e+02 20 -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 | -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 21 2.71818756e+02 1.01752265e+02 -1.80277841e+02 | 2.71818756e+02 1.01752265e+02 -1.80277841e+02 22 2.79525945e+02 -2.63615958e+02 3.96608907e+02 | 2.79525945e+02 -2.63615958e+02 3.96608907e+02 23 -2.65377822e+02 1.20624839e+03 7.64325419e+02 | -2.65377822e+02 1.20624839e+03 7.64325419e+02 24 -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 | -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 25 2.71818756e+02 1.01752265e+02 -1.80277841e+02 | 2.71818756e+02 1.01752265e+02 -1.80277841e+02 26 2.79525945e+02 -2.63615958e+02 3.96608907e+02 | 2.79525945e+02 -2.63615958e+02 3.96608907e+02 27 -2.65377822e+02 1.20624839e+03 7.64325419e+02 | -2.65377822e+02 1.20624839e+03 7.64325419e+02 28 -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 | -2.85966879e+02 -1.04438469e+03 -9.80656485e+02 29 2.71818756e+02 1.01752265e+02 -1.80277841e+02 | 2.71818756e+02 1.01752265e+02 -1.80277841e+02 30 2.79525945e+02 -2.63615958e+02 3.96608907e+02 | 2.79525945e+02 -2.63615958e+02 3.96608907e+02 31 -2.65377822e+02 1.20624839e+03 7.64325419e+02 | -2.65377822e+02 1.20624839e+03 7.64325419e+02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -19.8894376385 2^p V(r_1,...,r_N) = -19.8894376385 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 -9.17665352e+00 -1.22574978e+01 -2.34532651e+00 | -9.17665352e+00 -1.22574978e+01 -2.34532651e+00 1 1.16052633e+01 1.23250761e+01 -6.55383403e+00 | 1.16052633e+01 1.23250761e+01 -6.55383403e+00 2 2.13604275e+00 -1.88931568e+00 4.52894329e+00 | 2.13604275e+00 -1.88931568e+00 4.52894329e+00 3 -4.56465253e+00 1.82173739e+00 4.37021724e+00 | -4.56465253e+00 1.82173739e+00 4.37021724e+00 4 -9.17665352e+00 -1.22574978e+01 -2.34532651e+00 | -9.17665352e+00 -1.22574978e+01 -2.34532651e+00 5 1.16052633e+01 1.23250761e+01 -6.55383403e+00 | 1.16052633e+01 1.23250761e+01 -6.55383403e+00 6 2.13604275e+00 -1.88931568e+00 4.52894329e+00 | 2.13604275e+00 -1.88931568e+00 4.52894329e+00 7 -4.56465253e+00 1.82173739e+00 4.37021724e+00 | -4.56465253e+00 1.82173739e+00 4.37021724e+00 8 -9.17665352e+00 -1.22574978e+01 -2.34532651e+00 | -9.17665352e+00 -1.22574978e+01 -2.34532651e+00 9 1.16052633e+01 1.23250761e+01 -6.55383403e+00 | 1.16052633e+01 1.23250761e+01 -6.55383403e+00 10 2.13604275e+00 -1.88931568e+00 4.52894329e+00 | 2.13604275e+00 -1.88931568e+00 4.52894329e+00 11 -4.56465253e+00 1.82173739e+00 4.37021724e+00 | -4.56465253e+00 1.82173739e+00 4.37021724e+00 12 -9.17665352e+00 -1.22574978e+01 -2.34532651e+00 | -9.17665352e+00 -1.22574978e+01 -2.34532651e+00 13 1.16052633e+01 1.23250761e+01 -6.55383403e+00 | 1.16052633e+01 1.23250761e+01 -6.55383403e+00 14 2.13604275e+00 -1.88931568e+00 4.52894329e+00 | 2.13604275e+00 -1.88931568e+00 4.52894329e+00 15 -4.56465253e+00 1.82173739e+00 4.37021724e+00 | -4.56465253e+00 1.82173739e+00 4.37021724e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 1.71661084119 2^p V(r_1,...,r_N) = 1.71661084119 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 1.01634437e+01 -1.19151351e+01 -9.30201163e+00 | 1.01634437e+01 -1.19151351e+01 -9.30201163e+00 1 -1.99302428e+01 1.07440125e+01 8.64547537e+00 | -1.99302428e+01 1.07440125e+01 8.64547537e+00 2 -4.52403932e+00 -7.93638273e+00 1.05334144e+01 | -4.52403932e+00 -7.93638273e+00 1.05334144e+01 3 1.42908384e+01 9.10750529e+00 -9.87687812e+00 | 1.42908384e+01 9.10750529e+00 -9.87687812e+00 4 1.01634437e+01 -1.19151351e+01 -9.30201163e+00 | 1.01634437e+01 -1.19151351e+01 -9.30201163e+00 5 -1.99302428e+01 1.07440125e+01 8.64547537e+00 | -1.99302428e+01 1.07440125e+01 8.64547537e+00 6 -4.52403932e+00 -7.93638273e+00 1.05334144e+01 | -4.52403932e+00 -7.93638273e+00 1.05334144e+01 7 1.42908384e+01 9.10750529e+00 -9.87687812e+00 | 1.42908384e+01 9.10750529e+00 -9.87687812e+00 8 1.01634437e+01 -1.19151351e+01 -9.30201163e+00 | 1.01634437e+01 -1.19151351e+01 -9.30201163e+00 9 -1.99302428e+01 1.07440125e+01 8.64547537e+00 | -1.99302428e+01 1.07440125e+01 8.64547537e+00 10 -4.52403932e+00 -7.93638273e+00 1.05334144e+01 | -4.52403932e+00 -7.93638273e+00 1.05334144e+01 11 1.42908384e+01 9.10750529e+00 -9.87687812e+00 | 1.42908384e+01 9.10750529e+00 -9.87687812e+00 12 1.01634437e+01 -1.19151351e+01 -9.30201163e+00 | 1.01634437e+01 -1.19151351e+01 -9.30201163e+00 13 -1.99302428e+01 1.07440125e+01 8.64547537e+00 | -1.99302428e+01 1.07440125e+01 8.64547537e+00 14 -4.52403932e+00 -7.93638273e+00 1.05334144e+01 | -4.52403932e+00 -7.93638273e+00 1.05334144e+01 15 1.42908384e+01 9.10750529e+00 -9.87687812e+00 | 1.42908384e+01 9.10750529e+00 -9.87687812e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -10.9579785595 2^p V(r_1,...,r_N) = -10.9579785595 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 -9.07403032e+00 -6.71055443e+00 -1.17050194e+01 | -9.07403032e+00 -6.71055443e+00 -1.17050194e+01 1 3.88365223e+00 5.76424374e+00 -3.85031089e+00 | 3.88365223e+00 5.76424374e+00 -3.85031089e+00 2 6.80915170e+00 -4.20934654e+00 9.61083044e+00 | 6.80915170e+00 -4.20934654e+00 9.61083044e+00 3 -1.61877360e+00 5.15565724e+00 5.94449987e+00 | -1.61877360e+00 5.15565724e+00 5.94449987e+00 4 -9.07403032e+00 -6.71055443e+00 -1.17050194e+01 | -9.07403032e+00 -6.71055443e+00 -1.17050194e+01 5 3.88365223e+00 5.76424374e+00 -3.85031089e+00 | 3.88365223e+00 5.76424374e+00 -3.85031089e+00 6 6.80915170e+00 -4.20934654e+00 9.61083044e+00 | 6.80915170e+00 -4.20934654e+00 9.61083044e+00 7 -1.61877360e+00 5.15565724e+00 5.94449987e+00 | -1.61877360e+00 5.15565724e+00 5.94449987e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 26.3351191441 2^p V(r_1,...,r_N) = 26.3351191441 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 -1.30446623e+01 5.35847248e+00 5.88036077e+00 | -1.30446623e+01 5.35847248e+00 5.88036077e+00 1 2.73723360e+01 -6.91588703e+00 2.68505260e+01 | 2.73723360e+01 -6.91588703e+00 2.68505260e+01 2 1.93570882e+01 1.25289225e+01 -9.76851561e+00 | 1.93570882e+01 1.25289225e+01 -9.76851561e+00 3 -3.36847619e+01 -1.09715079e+01 -2.29623712e+01 | -3.36847619e+01 -1.09715079e+01 -2.29623712e+01 4 -1.30446623e+01 5.35847248e+00 5.88036077e+00 | -1.30446623e+01 5.35847248e+00 5.88036077e+00 5 2.73723360e+01 -6.91588703e+00 2.68505260e+01 | 2.73723360e+01 -6.91588703e+00 2.68505260e+01 6 1.93570882e+01 1.25289225e+01 -9.76851561e+00 | 1.93570882e+01 1.25289225e+01 -9.76851561e+00 7 -3.36847619e+01 -1.09715079e+01 -2.29623712e+01 | -3.36847619e+01 -1.09715079e+01 -2.29623712e+01 8 -1.30446623e+01 5.35847248e+00 5.88036077e+00 | -1.30446623e+01 5.35847248e+00 5.88036077e+00 9 2.73723360e+01 -6.91588703e+00 2.68505260e+01 | 2.73723360e+01 -6.91588703e+00 2.68505260e+01 10 1.93570882e+01 1.25289225e+01 -9.76851561e+00 | 1.93570882e+01 1.25289225e+01 -9.76851561e+00 11 -3.36847619e+01 -1.09715079e+01 -2.29623712e+01 | -3.36847619e+01 -1.09715079e+01 -2.29623712e+01 12 -1.30446623e+01 5.35847248e+00 5.88036077e+00 | -1.30446623e+01 5.35847248e+00 5.88036077e+00 13 2.73723360e+01 -6.91588703e+00 2.68505260e+01 | 2.73723360e+01 -6.91588703e+00 2.68505260e+01 14 1.93570882e+01 1.25289225e+01 -9.76851561e+00 | 1.93570882e+01 1.25289225e+01 -9.76851561e+00 15 -3.36847619e+01 -1.09715079e+01 -2.29623712e+01 | -3.36847619e+01 -1.09715079e+01 -2.29623712e+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)) = 2.27138374225 2^p V(r_1,...,r_N) = 2.27138374225 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 -1.21151375e+01 1.28667026e+01 -1.23964351e+01 | -1.21151375e+01 1.28667026e+01 -1.23964351e+01 1 1.81486984e+01 -9.36278913e+00 -5.73018808e+00 | 1.81486984e+01 -9.36278913e+00 -5.73018808e+00 2 1.44462692e+01 1.33674087e+01 9.93906944e+00 | 1.44462692e+01 1.33674087e+01 9.93906944e+00 3 -2.04798300e+01 -1.68713222e+01 8.18755373e+00 | -2.04798300e+01 -1.68713222e+01 8.18755373e+00 4 -1.21151375e+01 1.28667026e+01 -1.23964351e+01 | -1.21151375e+01 1.28667026e+01 -1.23964351e+01 5 1.81486984e+01 -9.36278913e+00 -5.73018808e+00 | 1.81486984e+01 -9.36278913e+00 -5.73018808e+00 6 1.44462692e+01 1.33674087e+01 9.93906944e+00 | 1.44462692e+01 1.33674087e+01 9.93906944e+00 7 -2.04798300e+01 -1.68713222e+01 8.18755373e+00 | -2.04798300e+01 -1.68713222e+01 8.18755373e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -11.5280445405 2^p V(r_1,...,r_N) = -11.5280445405 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 -6.11045029e+00 -5.01501745e+00 -2.63800034e+00 | -6.11045029e+00 -5.01501745e+00 -2.63800034e+00 1 1.03568977e+01 4.07236063e+00 -4.67863482e+00 | 1.03568977e+01 4.07236063e+00 -4.67863482e+00 2 5.65765477e+00 -1.04522246e+00 1.08166469e+00 | 5.65765477e+00 -1.04522246e+00 1.08166469e+00 3 -9.90410216e+00 1.98787929e+00 6.23497046e+00 | -9.90410216e+00 1.98787929e+00 6.23497046e+00 4 -6.11045029e+00 -5.01501745e+00 -2.63800034e+00 | -6.11045029e+00 -5.01501745e+00 -2.63800034e+00 5 1.03568977e+01 4.07236063e+00 -4.67863482e+00 | 1.03568977e+01 4.07236063e+00 -4.67863482e+00 6 5.65765477e+00 -1.04522246e+00 1.08166469e+00 | 5.65765477e+00 -1.04522246e+00 1.08166469e+00 7 -9.90410216e+00 1.98787929e+00 6.23497046e+00 | -9.90410216e+00 1.98787929e+00 6.23497046e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-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)) = 2550.91219161 2^p V(r_1,...,r_N) = 2550.91219161 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 -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 | -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 1 4.40896755e+02 3.19367563e+02 -4.73853964e+02 | 4.40896755e+02 3.19367563e+02 -4.73853964e+02 2 1.76048993e+02 -1.62728574e+02 2.79877399e+02 | 1.76048993e+02 -1.62728574e+02 2.79877399e+02 3 -4.07536856e+02 2.73336589e+02 5.42326171e+02 | -4.07536856e+02 2.73336589e+02 5.42326171e+02 4 -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 | -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 5 4.40896755e+02 3.19367563e+02 -4.73853964e+02 | 4.40896755e+02 3.19367563e+02 -4.73853964e+02 6 1.76048993e+02 -1.62728574e+02 2.79877399e+02 | 1.76048993e+02 -1.62728574e+02 2.79877399e+02 7 -4.07536856e+02 2.73336589e+02 5.42326171e+02 | -4.07536856e+02 2.73336589e+02 5.42326171e+02 8 -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 | -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 9 4.40896755e+02 3.19367563e+02 -4.73853964e+02 | 4.40896755e+02 3.19367563e+02 -4.73853964e+02 10 1.76048993e+02 -1.62728574e+02 2.79877399e+02 | 1.76048993e+02 -1.62728574e+02 2.79877399e+02 11 -4.07536856e+02 2.73336589e+02 5.42326171e+02 | -4.07536856e+02 2.73336589e+02 5.42326171e+02 12 -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 | -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 13 4.40896755e+02 3.19367563e+02 -4.73853964e+02 | 4.40896755e+02 3.19367563e+02 -4.73853964e+02 14 1.76048993e+02 -1.62728574e+02 2.79877399e+02 | 1.76048993e+02 -1.62728574e+02 2.79877399e+02 15 -4.07536856e+02 2.73336589e+02 5.42326171e+02 | -4.07536856e+02 2.73336589e+02 5.42326171e+02 16 -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 | -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 17 4.40896755e+02 3.19367563e+02 -4.73853964e+02 | 4.40896755e+02 3.19367563e+02 -4.73853964e+02 18 1.76048993e+02 -1.62728574e+02 2.79877399e+02 | 1.76048993e+02 -1.62728574e+02 2.79877399e+02 19 -4.07536856e+02 2.73336589e+02 5.42326171e+02 | -4.07536856e+02 2.73336589e+02 5.42326171e+02 20 -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 | -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 21 4.40896755e+02 3.19367563e+02 -4.73853964e+02 | 4.40896755e+02 3.19367563e+02 -4.73853964e+02 22 1.76048993e+02 -1.62728574e+02 2.79877399e+02 | 1.76048993e+02 -1.62728574e+02 2.79877399e+02 23 -4.07536856e+02 2.73336589e+02 5.42326171e+02 | -4.07536856e+02 2.73336589e+02 5.42326171e+02 24 -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 | -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 25 4.40896755e+02 3.19367563e+02 -4.73853964e+02 | 4.40896755e+02 3.19367563e+02 -4.73853964e+02 26 1.76048993e+02 -1.62728574e+02 2.79877399e+02 | 1.76048993e+02 -1.62728574e+02 2.79877399e+02 27 -4.07536856e+02 2.73336589e+02 5.42326171e+02 | -4.07536856e+02 2.73336589e+02 5.42326171e+02 28 -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 | -2.09408892e+02 -4.29975578e+02 -3.48349606e+02 29 4.40896755e+02 3.19367563e+02 -4.73853964e+02 | 4.40896755e+02 3.19367563e+02 -4.73853964e+02 30 1.76048993e+02 -1.62728574e+02 2.79877399e+02 | 1.76048993e+02 -1.62728574e+02 2.79877399e+02 31 -4.07536856e+02 2.73336589e+02 5.42326171e+02 | -4.07536856e+02 2.73336589e+02 5.42326171e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-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)) = -27.2397836216 2^p V(r_1,...,r_N) = -27.2397836216 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 -1.50815667e+01 1.62855978e+01 -3.79762785e+00 | -1.50815667e+01 1.62855978e+01 -3.79762785e+00 1 1.50856902e+01 -1.68779175e+01 -4.45732833e+00 | 1.50856902e+01 -1.68779175e+01 -4.45732833e+00 2 -1.84603479e+00 3.68550809e+00 4.73201203e+00 | -1.84603479e+00 3.68550809e+00 4.73201203e+00 3 1.84191128e+00 -3.09318836e+00 3.52294415e+00 | 1.84191128e+00 -3.09318836e+00 3.52294415e+00 4 -1.50815667e+01 1.62855978e+01 -3.79762785e+00 | -1.50815667e+01 1.62855978e+01 -3.79762785e+00 5 1.50856902e+01 -1.68779175e+01 -4.45732833e+00 | 1.50856902e+01 -1.68779175e+01 -4.45732833e+00 6 -1.84603479e+00 3.68550809e+00 4.73201203e+00 | -1.84603479e+00 3.68550809e+00 4.73201203e+00 7 1.84191128e+00 -3.09318836e+00 3.52294415e+00 | 1.84191128e+00 -3.09318836e+00 3.52294415e+00 8 -1.50815667e+01 1.62855978e+01 -3.79762785e+00 | -1.50815667e+01 1.62855978e+01 -3.79762785e+00 9 1.50856902e+01 -1.68779175e+01 -4.45732833e+00 | 1.50856902e+01 -1.68779175e+01 -4.45732833e+00 10 -1.84603479e+00 3.68550809e+00 4.73201203e+00 | -1.84603479e+00 3.68550809e+00 4.73201203e+00 11 1.84191128e+00 -3.09318836e+00 3.52294415e+00 | 1.84191128e+00 -3.09318836e+00 3.52294415e+00 12 -1.50815667e+01 1.62855978e+01 -3.79762785e+00 | -1.50815667e+01 1.62855978e+01 -3.79762785e+00 13 1.50856902e+01 -1.68779175e+01 -4.45732833e+00 | 1.50856902e+01 -1.68779175e+01 -4.45732833e+00 14 -1.84603479e+00 3.68550809e+00 4.73201203e+00 | -1.84603479e+00 3.68550809e+00 4.73201203e+00 15 1.84191128e+00 -3.09318836e+00 3.52294415e+00 | 1.84191128e+00 -3.09318836e+00 3.52294415e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-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)) = -32.6850672714 2^p V(r_1,...,r_N) = -32.6850672714 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 -5.42852702e+00 -3.83329267e+00 -1.58071036e+00 | -5.42852702e+00 -3.83329267e+00 -1.58071036e+00 1 -7.59541144e+00 4.87415795e+00 7.14060931e+00 | -7.59541144e+00 4.87415795e+00 7.14060931e+00 2 4.72198591e+00 -3.80303959e+00 1.29683686e+00 | 4.72198591e+00 -3.80303959e+00 1.29683686e+00 3 8.30195255e+00 2.76217431e+00 -6.85673581e+00 | 8.30195255e+00 2.76217431e+00 -6.85673581e+00 4 -5.42852702e+00 -3.83329267e+00 -1.58071036e+00 | -5.42852702e+00 -3.83329267e+00 -1.58071036e+00 5 -7.59541144e+00 4.87415795e+00 7.14060931e+00 | -7.59541144e+00 4.87415795e+00 7.14060931e+00 6 4.72198591e+00 -3.80303959e+00 1.29683686e+00 | 4.72198591e+00 -3.80303959e+00 1.29683686e+00 7 8.30195255e+00 2.76217431e+00 -6.85673581e+00 | 8.30195255e+00 2.76217431e+00 -6.85673581e+00 8 -5.42852702e+00 -3.83329267e+00 -1.58071036e+00 | -5.42852702e+00 -3.83329267e+00 -1.58071036e+00 9 -7.59541144e+00 4.87415795e+00 7.14060931e+00 | -7.59541144e+00 4.87415795e+00 7.14060931e+00 10 4.72198591e+00 -3.80303959e+00 1.29683686e+00 | 4.72198591e+00 -3.80303959e+00 1.29683686e+00 11 8.30195255e+00 2.76217431e+00 -6.85673581e+00 | 8.30195255e+00 2.76217431e+00 -6.85673581e+00 12 -5.42852702e+00 -3.83329267e+00 -1.58071036e+00 | -5.42852702e+00 -3.83329267e+00 -1.58071036e+00 13 -7.59541144e+00 4.87415795e+00 7.14060931e+00 | -7.59541144e+00 4.87415795e+00 7.14060931e+00 14 4.72198591e+00 -3.80303959e+00 1.29683686e+00 | 4.72198591e+00 -3.80303959e+00 1.29683686e+00 15 8.30195255e+00 2.76217431e+00 -6.85673581e+00 | 8.30195255e+00 2.76217431e+00 -6.85673581e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-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)) = -5.57212678524 2^p V(r_1,...,r_N) = -5.57212678524 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 -2.08428436e+01 -7.26244652e+00 -2.33372401e+01 | -2.08428436e+01 -7.26244652e+00 -2.33372401e+01 1 3.06055549e+00 7.45459542e+00 -4.53209326e+00 | 3.06055549e+00 7.45459542e+00 -4.53209326e+00 2 2.00996949e+01 -6.47875833e+00 2.31265658e+01 | 2.00996949e+01 -6.47875833e+00 2.31265658e+01 3 -2.31740679e+00 6.28660943e+00 4.74276753e+00 | -2.31740679e+00 6.28660943e+00 4.74276753e+00 4 -2.08428436e+01 -7.26244652e+00 -2.33372401e+01 | -2.08428436e+01 -7.26244652e+00 -2.33372401e+01 5 3.06055549e+00 7.45459542e+00 -4.53209326e+00 | 3.06055549e+00 7.45459542e+00 -4.53209326e+00 6 2.00996949e+01 -6.47875833e+00 2.31265658e+01 | 2.00996949e+01 -6.47875833e+00 2.31265658e+01 7 -2.31740679e+00 6.28660943e+00 4.74276753e+00 | -2.31740679e+00 6.28660943e+00 4.74276753e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-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)) = -8.84788688901 2^p V(r_1,...,r_N) = -8.84788688901 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 -1.28334196e+01 -1.65238378e+01 1.43566522e+01 | -1.28334196e+01 -1.65238378e+01 1.43566522e+01 1 1.41885946e+01 4.85011616e+00 3.38804353e+00 | 1.41885946e+01 4.85011616e+00 3.38804353e+00 2 9.17510276e+00 -7.42419406e+00 1.60480756e+00 | 9.17510276e+00 -7.42419406e+00 1.60480756e+00 3 -1.05302778e+01 1.90979157e+01 -1.93495033e+01 | -1.05302778e+01 1.90979157e+01 -1.93495033e+01 4 -1.28334196e+01 -1.65238378e+01 1.43566522e+01 | -1.28334196e+01 -1.65238378e+01 1.43566522e+01 5 1.41885946e+01 4.85011616e+00 3.38804353e+00 | 1.41885946e+01 4.85011616e+00 3.38804353e+00 6 9.17510276e+00 -7.42419406e+00 1.60480756e+00 | 9.17510276e+00 -7.42419406e+00 1.60480756e+00 7 -1.05302778e+01 1.90979157e+01 -1.93495033e+01 | -1.05302778e+01 1.90979157e+01 -1.93495033e+01 8 -1.28334196e+01 -1.65238378e+01 1.43566522e+01 | -1.28334196e+01 -1.65238378e+01 1.43566522e+01 9 1.41885946e+01 4.85011616e+00 3.38804353e+00 | 1.41885946e+01 4.85011616e+00 3.38804353e+00 10 9.17510276e+00 -7.42419406e+00 1.60480756e+00 | 9.17510276e+00 -7.42419406e+00 1.60480756e+00 11 -1.05302778e+01 1.90979157e+01 -1.93495033e+01 | -1.05302778e+01 1.90979157e+01 -1.93495033e+01 12 -1.28334196e+01 -1.65238378e+01 1.43566522e+01 | -1.28334196e+01 -1.65238378e+01 1.43566522e+01 13 1.41885946e+01 4.85011616e+00 3.38804353e+00 | 1.41885946e+01 4.85011616e+00 3.38804353e+00 14 9.17510276e+00 -7.42419406e+00 1.60480756e+00 | 9.17510276e+00 -7.42419406e+00 1.60480756e+00 15 -1.05302778e+01 1.90979157e+01 -1.93495033e+01 | -1.05302778e+01 1.90979157e+01 -1.93495033e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-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)) = -15.4601055344 2^p V(r_1,...,r_N) = -15.4601055344 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 -2.62627648e+00 3.98467082e+00 -5.03220330e+00 | -2.62627648e+00 3.98467082e+00 -5.03220330e+00 1 3.60131911e+00 -5.83021537e+00 -7.52225044e+00 | 3.60131911e+00 -5.83021537e+00 -7.52225044e+00 2 2.75162028e+00 4.53122957e+00 6.69634769e+00 | 2.75162028e+00 4.53122957e+00 6.69634769e+00 3 -3.72666291e+00 -2.68568502e+00 5.85810604e+00 | -3.72666291e+00 -2.68568502e+00 5.85810604e+00 4 -2.62627648e+00 3.98467082e+00 -5.03220330e+00 | -2.62627648e+00 3.98467082e+00 -5.03220330e+00 5 3.60131911e+00 -5.83021537e+00 -7.52225044e+00 | 3.60131911e+00 -5.83021537e+00 -7.52225044e+00 6 2.75162028e+00 4.53122957e+00 6.69634769e+00 | 2.75162028e+00 4.53122957e+00 6.69634769e+00 7 -3.72666291e+00 -2.68568502e+00 5.85810604e+00 | -3.72666291e+00 -2.68568502e+00 5.85810604e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-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)) = 1.61468184871 2^p V(r_1,...,r_N) = 1.61468184871 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 -2.32431044e+01 -1.61404110e+01 4.86777139e+00 | -2.32431044e+01 -1.61404110e+01 4.86777139e+00 1 2.19741667e+01 1.97075739e+01 -8.91833131e+00 | 2.19741667e+01 1.97075739e+01 -8.91833131e+00 2 1.48005999e+01 -1.02410844e+01 -4.34538866e+00 | 1.48005999e+01 -1.02410844e+01 -4.34538866e+00 3 -1.35316622e+01 6.67392151e+00 8.39594858e+00 | -1.35316622e+01 6.67392151e+00 8.39594858e+00 4 -2.32431044e+01 -1.61404110e+01 4.86777139e+00 | -2.32431044e+01 -1.61404110e+01 4.86777139e+00 5 2.19741667e+01 1.97075739e+01 -8.91833131e+00 | 2.19741667e+01 1.97075739e+01 -8.91833131e+00 6 1.48005999e+01 -1.02410844e+01 -4.34538866e+00 | 1.48005999e+01 -1.02410844e+01 -4.34538866e+00 7 -1.35316622e+01 6.67392151e+00 8.39594858e+00 | -1.35316622e+01 6.67392151e+00 8.39594858e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 3984.36596549 2^p V(r_1,...,r_N) = 3984.36596549 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 -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 | -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 1 3.27193531e+02 3.93819404e+02 -2.89087808e+02 | 3.27193531e+02 3.93819404e+02 -2.89087808e+02 2 4.92046668e+02 -5.11783914e+02 2.95686045e+02 | 4.92046668e+02 -5.11783914e+02 2.95686045e+02 3 -3.16842144e+02 4.21698157e+02 5.54851288e+02 | -3.16842144e+02 4.21698157e+02 5.54851288e+02 4 -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 | -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 5 3.27193531e+02 3.93819404e+02 -2.89087808e+02 | 3.27193531e+02 3.93819404e+02 -2.89087808e+02 6 4.92046668e+02 -5.11783914e+02 2.95686045e+02 | 4.92046668e+02 -5.11783914e+02 2.95686045e+02 7 -3.16842144e+02 4.21698157e+02 5.54851288e+02 | -3.16842144e+02 4.21698157e+02 5.54851288e+02 8 -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 | -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 9 3.27193531e+02 3.93819404e+02 -2.89087808e+02 | 3.27193531e+02 3.93819404e+02 -2.89087808e+02 10 4.92046668e+02 -5.11783914e+02 2.95686045e+02 | 4.92046668e+02 -5.11783914e+02 2.95686045e+02 11 -3.16842144e+02 4.21698157e+02 5.54851288e+02 | -3.16842144e+02 4.21698157e+02 5.54851288e+02 12 -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 | -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 13 3.27193531e+02 3.93819404e+02 -2.89087808e+02 | 3.27193531e+02 3.93819404e+02 -2.89087808e+02 14 4.92046668e+02 -5.11783914e+02 2.95686045e+02 | 4.92046668e+02 -5.11783914e+02 2.95686045e+02 15 -3.16842144e+02 4.21698157e+02 5.54851288e+02 | -3.16842144e+02 4.21698157e+02 5.54851288e+02 16 -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 | -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 17 3.27193531e+02 3.93819404e+02 -2.89087808e+02 | 3.27193531e+02 3.93819404e+02 -2.89087808e+02 18 4.92046668e+02 -5.11783914e+02 2.95686045e+02 | 4.92046668e+02 -5.11783914e+02 2.95686045e+02 19 -3.16842144e+02 4.21698157e+02 5.54851288e+02 | -3.16842144e+02 4.21698157e+02 5.54851288e+02 20 -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 | -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 21 3.27193531e+02 3.93819404e+02 -2.89087808e+02 | 3.27193531e+02 3.93819404e+02 -2.89087808e+02 22 4.92046668e+02 -5.11783914e+02 2.95686045e+02 | 4.92046668e+02 -5.11783914e+02 2.95686045e+02 23 -3.16842144e+02 4.21698157e+02 5.54851288e+02 | -3.16842144e+02 4.21698157e+02 5.54851288e+02 24 -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 | -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 25 3.27193531e+02 3.93819404e+02 -2.89087808e+02 | 3.27193531e+02 3.93819404e+02 -2.89087808e+02 26 4.92046668e+02 -5.11783914e+02 2.95686045e+02 | 4.92046668e+02 -5.11783914e+02 2.95686045e+02 27 -3.16842144e+02 4.21698157e+02 5.54851288e+02 | -3.16842144e+02 4.21698157e+02 5.54851288e+02 28 -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 | -5.02398054e+02 -3.03733646e+02 -5.61449526e+02 29 3.27193531e+02 3.93819404e+02 -2.89087808e+02 | 3.27193531e+02 3.93819404e+02 -2.89087808e+02 30 4.92046668e+02 -5.11783914e+02 2.95686045e+02 | 4.92046668e+02 -5.11783914e+02 2.95686045e+02 31 -3.16842144e+02 4.21698157e+02 5.54851288e+02 | -3.16842144e+02 4.21698157e+02 5.54851288e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = -12.3402505315 2^p V(r_1,...,r_N) = -12.3402505315 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 -1.29112923e+01 -1.45605246e+01 -1.02594527e+01 | -1.29112923e+01 -1.45605246e+01 -1.02594527e+01 1 1.00385765e+01 8.73724172e+00 -1.10876593e+01 | 1.00385765e+01 8.73724172e+00 -1.10876593e+01 2 -1.07881354e+01 3.37104723e+00 9.85948241e+00 | -1.07881354e+01 3.37104723e+00 9.85948241e+00 3 1.36608513e+01 2.45223570e+00 1.14876296e+01 | 1.36608513e+01 2.45223570e+00 1.14876296e+01 4 -1.29112923e+01 -1.45605246e+01 -1.02594527e+01 | -1.29112923e+01 -1.45605246e+01 -1.02594527e+01 5 1.00385765e+01 8.73724172e+00 -1.10876593e+01 | 1.00385765e+01 8.73724172e+00 -1.10876593e+01 6 -1.07881354e+01 3.37104723e+00 9.85948241e+00 | -1.07881354e+01 3.37104723e+00 9.85948241e+00 7 1.36608513e+01 2.45223570e+00 1.14876296e+01 | 1.36608513e+01 2.45223570e+00 1.14876296e+01 8 -1.29112923e+01 -1.45605246e+01 -1.02594527e+01 | -1.29112923e+01 -1.45605246e+01 -1.02594527e+01 9 1.00385765e+01 8.73724172e+00 -1.10876593e+01 | 1.00385765e+01 8.73724172e+00 -1.10876593e+01 10 -1.07881354e+01 3.37104723e+00 9.85948241e+00 | -1.07881354e+01 3.37104723e+00 9.85948241e+00 11 1.36608513e+01 2.45223570e+00 1.14876296e+01 | 1.36608513e+01 2.45223570e+00 1.14876296e+01 12 -1.29112923e+01 -1.45605246e+01 -1.02594527e+01 | -1.29112923e+01 -1.45605246e+01 -1.02594527e+01 13 1.00385765e+01 8.73724172e+00 -1.10876593e+01 | 1.00385765e+01 8.73724172e+00 -1.10876593e+01 14 -1.07881354e+01 3.37104723e+00 9.85948241e+00 | -1.07881354e+01 3.37104723e+00 9.85948241e+00 15 1.36608513e+01 2.45223570e+00 1.14876296e+01 | 1.36608513e+01 2.45223570e+00 1.14876296e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 3.52996514738 2^p V(r_1,...,r_N) = 3.52996514738 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 -7.02322249e+00 -7.53813997e+00 6.48724118e+00 | -7.02322249e+00 -7.53813997e+00 6.48724118e+00 1 -4.33174612e+00 2.79592623e+01 3.29187656e+01 | -4.33174612e+00 2.79592623e+01 3.29187656e+01 2 3.27014295e+00 -2.99238403e+01 -2.48279578e+01 | 3.27014295e+00 -2.99238403e+01 -2.48279578e+01 3 8.08482566e+00 9.50271795e+00 -1.45780490e+01 | 8.08482566e+00 9.50271795e+00 -1.45780490e+01 4 -7.02322249e+00 -7.53813997e+00 6.48724118e+00 | -7.02322249e+00 -7.53813997e+00 6.48724118e+00 5 -4.33174612e+00 2.79592623e+01 3.29187656e+01 | -4.33174612e+00 2.79592623e+01 3.29187656e+01 6 3.27014295e+00 -2.99238403e+01 -2.48279578e+01 | 3.27014295e+00 -2.99238403e+01 -2.48279578e+01 7 8.08482566e+00 9.50271795e+00 -1.45780490e+01 | 8.08482566e+00 9.50271795e+00 -1.45780490e+01 8 -7.02322249e+00 -7.53813997e+00 6.48724118e+00 | -7.02322249e+00 -7.53813997e+00 6.48724118e+00 9 -4.33174612e+00 2.79592623e+01 3.29187656e+01 | -4.33174612e+00 2.79592623e+01 3.29187656e+01 10 3.27014295e+00 -2.99238403e+01 -2.48279578e+01 | 3.27014295e+00 -2.99238403e+01 -2.48279578e+01 11 8.08482566e+00 9.50271795e+00 -1.45780490e+01 | 8.08482566e+00 9.50271795e+00 -1.45780490e+01 12 -7.02322249e+00 -7.53813997e+00 6.48724118e+00 | -7.02322249e+00 -7.53813997e+00 6.48724118e+00 13 -4.33174612e+00 2.79592623e+01 3.29187656e+01 | -4.33174612e+00 2.79592623e+01 3.29187656e+01 14 3.27014295e+00 -2.99238403e+01 -2.48279578e+01 | 3.27014295e+00 -2.99238403e+01 -2.48279578e+01 15 8.08482566e+00 9.50271795e+00 -1.45780490e+01 | 8.08482566e+00 9.50271795e+00 -1.45780490e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-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)) = -1.761179743 2^p V(r_1,...,r_N) = -1.761179743 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 -1.90783618e+01 -2.26435225e+01 -1.82682786e+01 | -1.90783618e+01 -2.26435225e+01 -1.82682786e+01 1 1.91215608e+01 2.53277835e+01 -9.42767375e+00 | 1.91215608e+01 2.53277835e+01 -9.42767375e+00 2 5.32067156e+00 -1.11110540e+01 1.07568070e+01 | 5.32067156e+00 -1.11110540e+01 1.07568070e+01 3 -5.36387052e+00 8.42679305e+00 1.69391454e+01 | -5.36387052e+00 8.42679305e+00 1.69391454e+01 4 -1.90783618e+01 -2.26435225e+01 -1.82682786e+01 | -1.90783618e+01 -2.26435225e+01 -1.82682786e+01 5 1.91215608e+01 2.53277835e+01 -9.42767375e+00 | 1.91215608e+01 2.53277835e+01 -9.42767375e+00 6 5.32067156e+00 -1.11110540e+01 1.07568070e+01 | 5.32067156e+00 -1.11110540e+01 1.07568070e+01 7 -5.36387052e+00 8.42679305e+00 1.69391454e+01 | -5.36387052e+00 8.42679305e+00 1.69391454e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 5.92745699416 2^p V(r_1,...,r_N) = 5.92745699416 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 -1.37120468e+01 -2.00542360e+01 1.79512103e+01 | -1.37120468e+01 -2.00542360e+01 1.79512103e+01 1 2.58126093e+01 8.28680710e+00 2.45951450e+01 | 2.58126093e+01 8.28680710e+00 2.45951450e+01 2 9.42397579e+00 -5.17636337e+00 -4.52213203e+00 | 9.42397579e+00 -5.17636337e+00 -4.52213203e+00 3 -2.15245383e+01 1.69437923e+01 -3.80242233e+01 | -2.15245383e+01 1.69437923e+01 -3.80242233e+01 4 -1.37120468e+01 -2.00542360e+01 1.79512103e+01 | -1.37120468e+01 -2.00542360e+01 1.79512103e+01 5 2.58126093e+01 8.28680710e+00 2.45951450e+01 | 2.58126093e+01 8.28680710e+00 2.45951450e+01 6 9.42397579e+00 -5.17636337e+00 -4.52213203e+00 | 9.42397579e+00 -5.17636337e+00 -4.52213203e+00 7 -2.15245383e+01 1.69437923e+01 -3.80242233e+01 | -2.15245383e+01 1.69437923e+01 -3.80242233e+01 8 -1.37120468e+01 -2.00542360e+01 1.79512103e+01 | -1.37120468e+01 -2.00542360e+01 1.79512103e+01 9 2.58126093e+01 8.28680710e+00 2.45951450e+01 | 2.58126093e+01 8.28680710e+00 2.45951450e+01 10 9.42397579e+00 -5.17636337e+00 -4.52213203e+00 | 9.42397579e+00 -5.17636337e+00 -4.52213203e+00 11 -2.15245383e+01 1.69437923e+01 -3.80242233e+01 | -2.15245383e+01 1.69437923e+01 -3.80242233e+01 12 -1.37120468e+01 -2.00542360e+01 1.79512103e+01 | -1.37120468e+01 -2.00542360e+01 1.79512103e+01 13 2.58126093e+01 8.28680710e+00 2.45951450e+01 | 2.58126093e+01 8.28680710e+00 2.45951450e+01 14 9.42397579e+00 -5.17636337e+00 -4.52213203e+00 | 9.42397579e+00 -5.17636337e+00 -4.52213203e+00 15 -2.15245383e+01 1.69437923e+01 -3.80242233e+01 | -2.15245383e+01 1.69437923e+01 -3.80242233e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = -4.56164784698 2^p V(r_1,...,r_N) = -4.56164784698 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 -3.48115342e+00 -3.54788174e+00 -4.32312461e+00 | -3.48115342e+00 -3.54788174e+00 -4.32312461e+00 1 1.15264452e+01 -1.72175854e+00 -1.30831530e+01 | 1.15264452e+01 -1.72175854e+00 -1.30831530e+01 2 1.74349773e+01 1.40416235e+01 8.99864153e+00 | 1.74349773e+01 1.40416235e+01 8.99864153e+00 3 -2.54802691e+01 -8.77198324e+00 8.40763612e+00 | -2.54802691e+01 -8.77198324e+00 8.40763612e+00 4 -3.48115342e+00 -3.54788174e+00 -4.32312461e+00 | -3.48115342e+00 -3.54788174e+00 -4.32312461e+00 5 1.15264452e+01 -1.72175854e+00 -1.30831530e+01 | 1.15264452e+01 -1.72175854e+00 -1.30831530e+01 6 1.74349773e+01 1.40416235e+01 8.99864153e+00 | 1.74349773e+01 1.40416235e+01 8.99864153e+00 7 -2.54802691e+01 -8.77198324e+00 8.40763612e+00 | -2.54802691e+01 -8.77198324e+00 8.40763612e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = -16.1694232757 2^p V(r_1,...,r_N) = -16.1694232757 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 -1.22373925e+01 -4.10068026e+00 9.68591164e+00 | -1.22373925e+01 -4.10068026e+00 9.68591164e+00 1 7.45393657e+00 3.27798734e+00 5.50319038e+00 | 7.45393657e+00 3.27798734e+00 5.50319038e+00 2 9.72764021e+00 -4.61193791e+00 -8.80354945e+00 | 9.72764021e+00 -4.61193791e+00 -8.80354945e+00 3 -4.94418424e+00 5.43463083e+00 -6.38555257e+00 | -4.94418424e+00 5.43463083e+00 -6.38555257e+00 4 -1.22373925e+01 -4.10068026e+00 9.68591164e+00 | -1.22373925e+01 -4.10068026e+00 9.68591164e+00 5 7.45393657e+00 3.27798734e+00 5.50319038e+00 | 7.45393657e+00 3.27798734e+00 5.50319038e+00 6 9.72764021e+00 -4.61193791e+00 -8.80354945e+00 | 9.72764021e+00 -4.61193791e+00 -8.80354945e+00 7 -4.94418424e+00 5.43463083e+00 -6.38555257e+00 | -4.94418424e+00 5.43463083e+00 -6.38555257e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = TTT (Configuration in file "config-CuFeNi-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)) = 4701.2837416 2^p V(r_1,...,r_N) = 4701.2837416 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 -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 | -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 1 3.02862531e+02 2.59118839e+02 -3.72857333e+02 | 3.02862531e+02 2.59118839e+02 -3.72857333e+02 2 4.15005394e+02 -2.77350588e+02 2.35084569e+02 | 4.15005394e+02 -2.77350588e+02 2.35084569e+02 3 -2.37086722e+02 6.32821944e+02 6.14607031e+02 | -2.37086722e+02 6.32821944e+02 6.14607031e+02 4 -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 | -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 5 3.02862531e+02 2.59118839e+02 -3.72857333e+02 | 3.02862531e+02 2.59118839e+02 -3.72857333e+02 6 4.15005394e+02 -2.77350588e+02 2.35084569e+02 | 4.15005394e+02 -2.77350588e+02 2.35084569e+02 7 -2.37086722e+02 6.32821944e+02 6.14607031e+02 | -2.37086722e+02 6.32821944e+02 6.14607031e+02 8 -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 | -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 9 3.02862531e+02 2.59118839e+02 -3.72857333e+02 | 3.02862531e+02 2.59118839e+02 -3.72857333e+02 10 4.15005394e+02 -2.77350588e+02 2.35084569e+02 | 4.15005394e+02 -2.77350588e+02 2.35084569e+02 11 -2.37086722e+02 6.32821944e+02 6.14607031e+02 | -2.37086722e+02 6.32821944e+02 6.14607031e+02 12 -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 | -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 13 3.02862531e+02 2.59118839e+02 -3.72857333e+02 | 3.02862531e+02 2.59118839e+02 -3.72857333e+02 14 4.15005394e+02 -2.77350588e+02 2.35084569e+02 | 4.15005394e+02 -2.77350588e+02 2.35084569e+02 15 -2.37086722e+02 6.32821944e+02 6.14607031e+02 | -2.37086722e+02 6.32821944e+02 6.14607031e+02 16 -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 | -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 17 3.02862531e+02 2.59118839e+02 -3.72857333e+02 | 3.02862531e+02 2.59118839e+02 -3.72857333e+02 18 4.15005394e+02 -2.77350588e+02 2.35084569e+02 | 4.15005394e+02 -2.77350588e+02 2.35084569e+02 19 -2.37086722e+02 6.32821944e+02 6.14607031e+02 | -2.37086722e+02 6.32821944e+02 6.14607031e+02 20 -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 | -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 21 3.02862531e+02 2.59118839e+02 -3.72857333e+02 | 3.02862531e+02 2.59118839e+02 -3.72857333e+02 22 4.15005394e+02 -2.77350588e+02 2.35084569e+02 | 4.15005394e+02 -2.77350588e+02 2.35084569e+02 23 -2.37086722e+02 6.32821944e+02 6.14607031e+02 | -2.37086722e+02 6.32821944e+02 6.14607031e+02 24 -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 | -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 25 3.02862531e+02 2.59118839e+02 -3.72857333e+02 | 3.02862531e+02 2.59118839e+02 -3.72857333e+02 26 4.15005394e+02 -2.77350588e+02 2.35084569e+02 | 4.15005394e+02 -2.77350588e+02 2.35084569e+02 27 -2.37086722e+02 6.32821944e+02 6.14607031e+02 | -2.37086722e+02 6.32821944e+02 6.14607031e+02 28 -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 | -4.80781203e+02 -6.14590195e+02 -4.76834268e+02 29 3.02862531e+02 2.59118839e+02 -3.72857333e+02 | 3.02862531e+02 2.59118839e+02 -3.72857333e+02 30 4.15005394e+02 -2.77350588e+02 2.35084569e+02 | 4.15005394e+02 -2.77350588e+02 2.35084569e+02 31 -2.37086722e+02 6.32821944e+02 6.14607031e+02 | -2.37086722e+02 6.32821944e+02 6.14607031e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = TTF (Configuration in file "config-CuFeNi-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)) = 17.2168388781 2^p V(r_1,...,r_N) = 17.2168388781 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 -7.16542347e-02 -7.78528105e+00 -1.12844676e+01 | -7.16542347e-02 -7.78528105e+00 -1.12844676e+01 1 -9.45377919e+00 1.09930397e+01 -2.93913857e+01 | -9.45377919e+00 1.09930397e+01 -2.93913857e+01 2 1.66403032e+01 -2.41662246e+01 2.44225610e+01 | 1.66403032e+01 -2.41662246e+01 2.44225610e+01 3 -7.11486980e+00 2.09584659e+01 1.62532923e+01 | -7.11486980e+00 2.09584659e+01 1.62532923e+01 4 -7.16542347e-02 -7.78528105e+00 -1.12844676e+01 | -7.16542347e-02 -7.78528105e+00 -1.12844676e+01 5 -9.45377919e+00 1.09930397e+01 -2.93913857e+01 | -9.45377919e+00 1.09930397e+01 -2.93913857e+01 6 1.66403032e+01 -2.41662246e+01 2.44225610e+01 | 1.66403032e+01 -2.41662246e+01 2.44225610e+01 7 -7.11486980e+00 2.09584659e+01 1.62532923e+01 | -7.11486980e+00 2.09584659e+01 1.62532923e+01 8 -7.16542347e-02 -7.78528105e+00 -1.12844676e+01 | -7.16542347e-02 -7.78528105e+00 -1.12844676e+01 9 -9.45377919e+00 1.09930397e+01 -2.93913857e+01 | -9.45377919e+00 1.09930397e+01 -2.93913857e+01 10 1.66403032e+01 -2.41662246e+01 2.44225610e+01 | 1.66403032e+01 -2.41662246e+01 2.44225610e+01 11 -7.11486980e+00 2.09584659e+01 1.62532923e+01 | -7.11486980e+00 2.09584659e+01 1.62532923e+01 12 -7.16542347e-02 -7.78528105e+00 -1.12844676e+01 | -7.16542347e-02 -7.78528105e+00 -1.12844676e+01 13 -9.45377919e+00 1.09930397e+01 -2.93913857e+01 | -9.45377919e+00 1.09930397e+01 -2.93913857e+01 14 1.66403032e+01 -2.41662246e+01 2.44225610e+01 | 1.66403032e+01 -2.41662246e+01 2.44225610e+01 15 -7.11486980e+00 2.09584659e+01 1.62532923e+01 | -7.11486980e+00 2.09584659e+01 1.62532923e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = TFT (Configuration in file "config-CuFeNi-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)) = 53.1300287359 2^p V(r_1,...,r_N) = 53.1300287359 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 2.98719130e+01 -9.09301570e+00 3.15464238e+01 | 2.98719130e+01 -9.09301570e+00 3.15464238e+01 1 9.79276776e+00 2.15756136e+01 5.17431571e+01 | 9.79276776e+00 2.15756136e+01 5.17431571e+01 2 -3.08960072e+01 -2.20872353e+01 -4.03213610e+01 | -3.08960072e+01 -2.20872353e+01 -4.03213610e+01 3 -8.76867361e+00 9.60463748e+00 -4.29682200e+01 | -8.76867361e+00 9.60463748e+00 -4.29682200e+01 4 2.98719130e+01 -9.09301570e+00 3.15464238e+01 | 2.98719130e+01 -9.09301570e+00 3.15464238e+01 5 9.79276776e+00 2.15756136e+01 5.17431571e+01 | 9.79276776e+00 2.15756136e+01 5.17431571e+01 6 -3.08960072e+01 -2.20872353e+01 -4.03213610e+01 | -3.08960072e+01 -2.20872353e+01 -4.03213610e+01 7 -8.76867361e+00 9.60463748e+00 -4.29682200e+01 | -8.76867361e+00 9.60463748e+00 -4.29682200e+01 8 2.98719130e+01 -9.09301570e+00 3.15464238e+01 | 2.98719130e+01 -9.09301570e+00 3.15464238e+01 9 9.79276776e+00 2.15756136e+01 5.17431571e+01 | 9.79276776e+00 2.15756136e+01 5.17431571e+01 10 -3.08960072e+01 -2.20872353e+01 -4.03213610e+01 | -3.08960072e+01 -2.20872353e+01 -4.03213610e+01 11 -8.76867361e+00 9.60463748e+00 -4.29682200e+01 | -8.76867361e+00 9.60463748e+00 -4.29682200e+01 12 2.98719130e+01 -9.09301570e+00 3.15464238e+01 | 2.98719130e+01 -9.09301570e+00 3.15464238e+01 13 9.79276776e+00 2.15756136e+01 5.17431571e+01 | 9.79276776e+00 2.15756136e+01 5.17431571e+01 14 -3.08960072e+01 -2.20872353e+01 -4.03213610e+01 | -3.08960072e+01 -2.20872353e+01 -4.03213610e+01 15 -8.76867361e+00 9.60463748e+00 -4.29682200e+01 | -8.76867361e+00 9.60463748e+00 -4.29682200e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = TFF (Configuration in file "config-CuFeNi-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)) = -5.84989842114 2^p V(r_1,...,r_N) = -5.84989842114 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 1.93575715e+01 -2.58773709e+01 -1.40975767e-01 | 1.93575715e+01 -2.58773709e+01 -1.40975767e-01 1 -2.43037772e+01 2.55584399e+01 -1.40256205e+01 | -2.43037772e+01 2.55584399e+01 -1.40256205e+01 2 -7.67467938e-01 -5.28281488e+00 5.71235996e+00 | -7.67467938e-01 -5.28281488e+00 5.71235996e+00 3 5.71367363e+00 5.60174592e+00 8.45423633e+00 | 5.71367363e+00 5.60174592e+00 8.45423633e+00 4 1.93575715e+01 -2.58773709e+01 -1.40975767e-01 | 1.93575715e+01 -2.58773709e+01 -1.40975767e-01 5 -2.43037772e+01 2.55584399e+01 -1.40256205e+01 | -2.43037772e+01 2.55584399e+01 -1.40256205e+01 6 -7.67467938e-01 -5.28281488e+00 5.71235996e+00 | -7.67467938e-01 -5.28281488e+00 5.71235996e+00 7 5.71367363e+00 5.60174592e+00 8.45423633e+00 | 5.71367363e+00 5.60174592e+00 8.45423633e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = FTT (Configuration in file "config-CuFeNi-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)) = 31.7775815404 2^p V(r_1,...,r_N) = 31.7775815404 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 -9.66986235e+00 -1.38395360e-01 -7.27486062e+00 | -9.66986235e+00 -1.38395360e-01 -7.27486062e+00 1 3.02507431e+01 2.24313927e+01 -4.14583948e+01 | 3.02507431e+01 2.24313927e+01 -4.14583948e+01 2 9.55000522e+00 -1.36238745e+01 3.39294795e+01 | 9.55000522e+00 -1.36238745e+01 3.39294795e+01 3 -3.01308859e+01 -8.66912289e+00 1.48037759e+01 | -3.01308859e+01 -8.66912289e+00 1.48037759e+01 4 -9.66986235e+00 -1.38395360e-01 -7.27486062e+00 | -9.66986235e+00 -1.38395360e-01 -7.27486062e+00 5 3.02507431e+01 2.24313927e+01 -4.14583948e+01 | 3.02507431e+01 2.24313927e+01 -4.14583948e+01 6 9.55000522e+00 -1.36238745e+01 3.39294795e+01 | 9.55000522e+00 -1.36238745e+01 3.39294795e+01 7 -3.01308859e+01 -8.66912289e+00 1.48037759e+01 | -3.01308859e+01 -8.66912289e+00 1.48037759e+01 8 -9.66986235e+00 -1.38395360e-01 -7.27486062e+00 | -9.66986235e+00 -1.38395360e-01 -7.27486062e+00 9 3.02507431e+01 2.24313927e+01 -4.14583948e+01 | 3.02507431e+01 2.24313927e+01 -4.14583948e+01 10 9.55000522e+00 -1.36238745e+01 3.39294795e+01 | 9.55000522e+00 -1.36238745e+01 3.39294795e+01 11 -3.01308859e+01 -8.66912289e+00 1.48037759e+01 | -3.01308859e+01 -8.66912289e+00 1.48037759e+01 12 -9.66986235e+00 -1.38395360e-01 -7.27486062e+00 | -9.66986235e+00 -1.38395360e-01 -7.27486062e+00 13 3.02507431e+01 2.24313927e+01 -4.14583948e+01 | 3.02507431e+01 2.24313927e+01 -4.14583948e+01 14 9.55000522e+00 -1.36238745e+01 3.39294795e+01 | 9.55000522e+00 -1.36238745e+01 3.39294795e+01 15 -3.01308859e+01 -8.66912289e+00 1.48037759e+01 | -3.01308859e+01 -8.66912289e+00 1.48037759e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = FTF (Configuration in file "config-CuFeNi-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)) = -15.7915005198 2^p V(r_1,...,r_N) = -15.7915005198 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 -1.76464580e+00 -1.75662163e+00 -2.57565473e+00 | -1.76464580e+00 -1.75662163e+00 -2.57565473e+00 1 2.99319204e+00 9.93896964e+00 -1.50843738e+01 | 2.99319204e+00 9.93896964e+00 -1.50843738e+01 2 1.25904636e+00 -1.01415855e+01 1.45979632e+01 | 1.25904636e+00 -1.01415855e+01 1.45979632e+01 3 -2.48759260e+00 1.95923753e+00 3.06206535e+00 | -2.48759260e+00 1.95923753e+00 3.06206535e+00 4 -1.76464580e+00 -1.75662163e+00 -2.57565473e+00 | -1.76464580e+00 -1.75662163e+00 -2.57565473e+00 5 2.99319204e+00 9.93896964e+00 -1.50843738e+01 | 2.99319204e+00 9.93896964e+00 -1.50843738e+01 6 1.25904636e+00 -1.01415855e+01 1.45979632e+01 | 1.25904636e+00 -1.01415855e+01 1.45979632e+01 7 -2.48759260e+00 1.95923753e+00 3.06206535e+00 | -2.48759260e+00 1.95923753e+00 3.06206535e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Fe Ni, PBC = FFT (Configuration in file "config-CuFeNi-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)) = -1.29625768053 2^p V(r_1,...,r_N) = -1.29625768053 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 -1.40598493e+01 -1.55636066e+01 1.88693061e-01 | -1.40598493e+01 -1.55636066e+01 1.88693061e-01 1 2.14493497e+01 3.17073805e+01 6.35813941e+00 | 2.14493497e+01 3.17073805e+01 6.35813941e+00 2 8.75311016e+00 -2.09030306e+01 -1.05263489e+01 | 8.75311016e+00 -2.09030306e+01 -1.05263489e+01 3 -1.61426106e+01 4.75925676e+00 3.97951644e+00 | -1.61426106e+01 4.75925676e+00 3.97951644e+00 4 -1.40598493e+01 -1.55636066e+01 1.88693061e-01 | -1.40598493e+01 -1.55636066e+01 1.88693061e-01 5 2.14493497e+01 3.17073805e+01 6.35813941e+00 | 2.14493497e+01 3.17073805e+01 6.35813941e+00 6 8.75311016e+00 -2.09030306e+01 -1.05263489e+01 | 8.75311016e+00 -2.09030306e+01 -1.05263489e+01 7 -1.61426106e+01 4.75925676e+00 3.97951644e+00 | -1.61426106e+01 4.75925676e+00 3.97951644e+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.