!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_AlNiCo_B__MO_128037485276_002 Supported species : Al Co Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 1527.19855017 2^p V(r_1,...,r_N) = 1527.19855017 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 -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 | -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 1 9.34256562e+02 2.62704900e+02 -6.26504530e+02 | 9.34256562e+02 2.62704900e+02 -6.26504530e+02 2 3.93974167e+02 -7.18454339e+02 8.36745912e+02 | 3.93974167e+02 -7.18454339e+02 8.36745912e+02 3 -5.72704014e+02 6.21169419e+02 2.47220456e+02 | -5.72704014e+02 6.21169419e+02 2.47220456e+02 4 -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 | -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 5 9.34256562e+02 2.62704900e+02 -6.26504530e+02 | 9.34256562e+02 2.62704900e+02 -6.26504530e+02 6 3.93974167e+02 -7.18454339e+02 8.36745912e+02 | 3.93974167e+02 -7.18454339e+02 8.36745912e+02 7 -5.72704014e+02 6.21169419e+02 2.47220456e+02 | -5.72704014e+02 6.21169419e+02 2.47220456e+02 8 -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 | -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 9 9.34256562e+02 2.62704900e+02 -6.26504530e+02 | 9.34256562e+02 2.62704900e+02 -6.26504530e+02 10 3.93974167e+02 -7.18454339e+02 8.36745912e+02 | 3.93974167e+02 -7.18454339e+02 8.36745912e+02 11 -5.72704014e+02 6.21169419e+02 2.47220456e+02 | -5.72704014e+02 6.21169419e+02 2.47220456e+02 12 -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 | -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 13 9.34256562e+02 2.62704900e+02 -6.26504530e+02 | 9.34256562e+02 2.62704900e+02 -6.26504530e+02 14 3.93974167e+02 -7.18454339e+02 8.36745912e+02 | 3.93974167e+02 -7.18454339e+02 8.36745912e+02 15 -5.72704014e+02 6.21169419e+02 2.47220456e+02 | -5.72704014e+02 6.21169419e+02 2.47220456e+02 16 -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 | -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 17 9.34256562e+02 2.62704900e+02 -6.26504530e+02 | 9.34256562e+02 2.62704900e+02 -6.26504530e+02 18 3.93974167e+02 -7.18454339e+02 8.36745912e+02 | 3.93974167e+02 -7.18454339e+02 8.36745912e+02 19 -5.72704014e+02 6.21169419e+02 2.47220456e+02 | -5.72704014e+02 6.21169419e+02 2.47220456e+02 20 -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 | -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 21 9.34256562e+02 2.62704900e+02 -6.26504530e+02 | 9.34256562e+02 2.62704900e+02 -6.26504530e+02 22 3.93974167e+02 -7.18454339e+02 8.36745912e+02 | 3.93974167e+02 -7.18454339e+02 8.36745912e+02 23 -5.72704014e+02 6.21169419e+02 2.47220456e+02 | -5.72704014e+02 6.21169419e+02 2.47220456e+02 24 -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 | -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 25 9.34256562e+02 2.62704900e+02 -6.26504530e+02 | 9.34256562e+02 2.62704900e+02 -6.26504530e+02 26 3.93974167e+02 -7.18454339e+02 8.36745912e+02 | 3.93974167e+02 -7.18454339e+02 8.36745912e+02 27 -5.72704014e+02 6.21169419e+02 2.47220456e+02 | -5.72704014e+02 6.21169419e+02 2.47220456e+02 28 -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 | -7.55526715e+02 -1.65419979e+02 -4.57461838e+02 29 9.34256562e+02 2.62704900e+02 -6.26504530e+02 | 9.34256562e+02 2.62704900e+02 -6.26504530e+02 30 3.93974167e+02 -7.18454339e+02 8.36745912e+02 | 3.93974167e+02 -7.18454339e+02 8.36745912e+02 31 -5.72704014e+02 6.21169419e+02 2.47220456e+02 | -5.72704014e+02 6.21169419e+02 2.47220456e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 359.162679364 2^p V(r_1,...,r_N) = 359.162679364 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 -7.03487639e+01 -2.17855219e+02 -3.05551470e+02 | -7.03487639e+01 -2.17855219e+02 -3.05551470e+02 1 5.07144683e+01 1.46378875e+02 -2.70141632e+02 | 5.07144683e+01 1.46378875e+02 -2.70141632e+02 2 4.00730178e+01 -1.13472183e+02 2.69204113e+02 | 4.00730178e+01 -1.13472183e+02 2.69204113e+02 3 -2.04387222e+01 1.84948527e+02 3.06488988e+02 | -2.04387222e+01 1.84948527e+02 3.06488988e+02 4 -7.03487639e+01 -2.17855219e+02 -3.05551470e+02 | -7.03487639e+01 -2.17855219e+02 -3.05551470e+02 5 5.07144683e+01 1.46378875e+02 -2.70141632e+02 | 5.07144683e+01 1.46378875e+02 -2.70141632e+02 6 4.00730178e+01 -1.13472183e+02 2.69204113e+02 | 4.00730178e+01 -1.13472183e+02 2.69204113e+02 7 -2.04387222e+01 1.84948527e+02 3.06488988e+02 | -2.04387222e+01 1.84948527e+02 3.06488988e+02 8 -7.03487639e+01 -2.17855219e+02 -3.05551470e+02 | -7.03487639e+01 -2.17855219e+02 -3.05551470e+02 9 5.07144683e+01 1.46378875e+02 -2.70141632e+02 | 5.07144683e+01 1.46378875e+02 -2.70141632e+02 10 4.00730178e+01 -1.13472183e+02 2.69204113e+02 | 4.00730178e+01 -1.13472183e+02 2.69204113e+02 11 -2.04387222e+01 1.84948527e+02 3.06488988e+02 | -2.04387222e+01 1.84948527e+02 3.06488988e+02 12 -7.03487639e+01 -2.17855219e+02 -3.05551470e+02 | -7.03487639e+01 -2.17855219e+02 -3.05551470e+02 13 5.07144683e+01 1.46378875e+02 -2.70141632e+02 | 5.07144683e+01 1.46378875e+02 -2.70141632e+02 14 4.00730178e+01 -1.13472183e+02 2.69204113e+02 | 4.00730178e+01 -1.13472183e+02 2.69204113e+02 15 -2.04387222e+01 1.84948527e+02 3.06488988e+02 | -2.04387222e+01 1.84948527e+02 3.06488988e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 340.913104223 2^p V(r_1,...,r_N) = 340.913104223 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 -1.21878074e+02 -2.75902172e+02 -1.11301742e+02 | -1.21878074e+02 -2.75902172e+02 -1.11301742e+02 1 1.46177223e+02 2.89304705e+02 -1.76920416e+02 | 1.46177223e+02 2.89304705e+02 -1.76920416e+02 2 1.38544851e+02 -2.49878339e+02 1.35489595e+02 | 1.38544851e+02 -2.49878339e+02 1.35489595e+02 3 -1.62844000e+02 2.36475806e+02 1.52732564e+02 | -1.62844000e+02 2.36475806e+02 1.52732564e+02 4 -1.21878074e+02 -2.75902172e+02 -1.11301742e+02 | -1.21878074e+02 -2.75902172e+02 -1.11301742e+02 5 1.46177223e+02 2.89304705e+02 -1.76920416e+02 | 1.46177223e+02 2.89304705e+02 -1.76920416e+02 6 1.38544851e+02 -2.49878339e+02 1.35489595e+02 | 1.38544851e+02 -2.49878339e+02 1.35489595e+02 7 -1.62844000e+02 2.36475806e+02 1.52732564e+02 | -1.62844000e+02 2.36475806e+02 1.52732564e+02 8 -1.21878074e+02 -2.75902172e+02 -1.11301742e+02 | -1.21878074e+02 -2.75902172e+02 -1.11301742e+02 9 1.46177223e+02 2.89304705e+02 -1.76920416e+02 | 1.46177223e+02 2.89304705e+02 -1.76920416e+02 10 1.38544851e+02 -2.49878339e+02 1.35489595e+02 | 1.38544851e+02 -2.49878339e+02 1.35489595e+02 11 -1.62844000e+02 2.36475806e+02 1.52732564e+02 | -1.62844000e+02 2.36475806e+02 1.52732564e+02 12 -1.21878074e+02 -2.75902172e+02 -1.11301742e+02 | -1.21878074e+02 -2.75902172e+02 -1.11301742e+02 13 1.46177223e+02 2.89304705e+02 -1.76920416e+02 | 1.46177223e+02 2.89304705e+02 -1.76920416e+02 14 1.38544851e+02 -2.49878339e+02 1.35489595e+02 | 1.38544851e+02 -2.49878339e+02 1.35489595e+02 15 -1.62844000e+02 2.36475806e+02 1.52732564e+02 | -1.62844000e+02 2.36475806e+02 1.52732564e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 23.9262603091 2^p V(r_1,...,r_N) = 23.9262603091 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 -1.20558992e+01 -1.38995002e+01 -2.14167728e+01 | -1.20558992e+01 -1.38995002e+01 -2.14167728e+01 1 1.15389951e+01 1.09823167e+01 -1.97729295e+01 | 1.15389951e+01 1.09823167e+01 -1.97729295e+01 2 1.65942750e+01 -1.15759310e+01 2.22615089e+01 | 1.65942750e+01 -1.15759310e+01 2.22615089e+01 3 -1.60773709e+01 1.44931144e+01 1.89281935e+01 | -1.60773709e+01 1.44931144e+01 1.89281935e+01 4 -1.20558992e+01 -1.38995002e+01 -2.14167728e+01 | -1.20558992e+01 -1.38995002e+01 -2.14167728e+01 5 1.15389951e+01 1.09823167e+01 -1.97729295e+01 | 1.15389951e+01 1.09823167e+01 -1.97729295e+01 6 1.65942750e+01 -1.15759310e+01 2.22615089e+01 | 1.65942750e+01 -1.15759310e+01 2.22615089e+01 7 -1.60773709e+01 1.44931144e+01 1.89281935e+01 | -1.60773709e+01 1.44931144e+01 1.89281935e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 251.793670829 2^p V(r_1,...,r_N) = 251.793670829 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 -1.62887146e+02 -5.95073177e+01 -6.40604147e+01 | -1.62887146e+02 -5.95073177e+01 -6.40604147e+01 1 1.55611431e+02 6.90629485e+01 -1.43550139e+01 | 1.55611431e+02 6.90629485e+01 -1.43550139e+01 2 1.25363196e+02 -7.40324743e+01 1.72904989e+01 | 1.25363196e+02 -7.40324743e+01 1.72904989e+01 3 -1.18087481e+02 6.44768436e+01 6.11249297e+01 | -1.18087481e+02 6.44768436e+01 6.11249297e+01 4 -1.62887146e+02 -5.95073177e+01 -6.40604147e+01 | -1.62887146e+02 -5.95073177e+01 -6.40604147e+01 5 1.55611431e+02 6.90629485e+01 -1.43550139e+01 | 1.55611431e+02 6.90629485e+01 -1.43550139e+01 6 1.25363196e+02 -7.40324743e+01 1.72904989e+01 | 1.25363196e+02 -7.40324743e+01 1.72904989e+01 7 -1.18087481e+02 6.44768436e+01 6.11249297e+01 | -1.18087481e+02 6.44768436e+01 6.11249297e+01 8 -1.62887146e+02 -5.95073177e+01 -6.40604147e+01 | -1.62887146e+02 -5.95073177e+01 -6.40604147e+01 9 1.55611431e+02 6.90629485e+01 -1.43550139e+01 | 1.55611431e+02 6.90629485e+01 -1.43550139e+01 10 1.25363196e+02 -7.40324743e+01 1.72904989e+01 | 1.25363196e+02 -7.40324743e+01 1.72904989e+01 11 -1.18087481e+02 6.44768436e+01 6.11249297e+01 | -1.18087481e+02 6.44768436e+01 6.11249297e+01 12 -1.62887146e+02 -5.95073177e+01 -6.40604147e+01 | -1.62887146e+02 -5.95073177e+01 -6.40604147e+01 13 1.55611431e+02 6.90629485e+01 -1.43550139e+01 | 1.55611431e+02 6.90629485e+01 -1.43550139e+01 14 1.25363196e+02 -7.40324743e+01 1.72904989e+01 | 1.25363196e+02 -7.40324743e+01 1.72904989e+01 15 -1.18087481e+02 6.44768436e+01 6.11249297e+01 | -1.18087481e+02 6.44768436e+01 6.11249297e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 26.428501526 2^p V(r_1,...,r_N) = 26.428501526 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 -2.10715485e+01 -4.77288843e-01 -9.08116658e+00 | -2.10715485e+01 -4.77288843e-01 -9.08116658e+00 1 2.63289284e+01 1.03404879e+00 -4.14662259e+01 | 2.63289284e+01 1.03404879e+00 -4.14662259e+01 2 2.04034304e+01 -1.02798915e+00 1.64166290e+01 | 2.04034304e+01 -1.02798915e+00 1.64166290e+01 3 -2.56608103e+01 4.71229203e-01 3.41307635e+01 | -2.56608103e+01 4.71229203e-01 3.41307635e+01 4 -2.10715485e+01 -4.77288843e-01 -9.08116658e+00 | -2.10715485e+01 -4.77288843e-01 -9.08116658e+00 5 2.63289284e+01 1.03404879e+00 -4.14662259e+01 | 2.63289284e+01 1.03404879e+00 -4.14662259e+01 6 2.04034304e+01 -1.02798915e+00 1.64166290e+01 | 2.04034304e+01 -1.02798915e+00 1.64166290e+01 7 -2.56608103e+01 4.71229203e-01 3.41307635e+01 | -2.56608103e+01 4.71229203e-01 3.41307635e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 49.8671896119 2^p V(r_1,...,r_N) = 49.8671896119 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 -6.71151910e+01 -7.68196056e+01 -1.05466962e+01 | -6.71151910e+01 -7.68196056e+01 -1.05466962e+01 1 9.06943894e+01 7.17182318e+01 -1.94316349e+01 | 9.06943894e+01 7.17182318e+01 -1.94316349e+01 2 2.36958603e+01 -3.30553089e+01 -5.67025161e+00 | 2.36958603e+01 -3.30553089e+01 -5.67025161e+00 3 -4.72750587e+01 3.81566828e+01 3.56485827e+01 | -4.72750587e+01 3.81566828e+01 3.56485827e+01 4 -6.71151910e+01 -7.68196056e+01 -1.05466962e+01 | -6.71151910e+01 -7.68196056e+01 -1.05466962e+01 5 9.06943894e+01 7.17182318e+01 -1.94316349e+01 | 9.06943894e+01 7.17182318e+01 -1.94316349e+01 6 2.36958603e+01 -3.30553089e+01 -5.67025161e+00 | 2.36958603e+01 -3.30553089e+01 -5.67025161e+00 7 -4.72750587e+01 3.81566828e+01 3.56485827e+01 | -4.72750587e+01 3.81566828e+01 3.56485827e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = 569.949469266 2^p V(r_1,...,r_N) = 569.949469266 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 -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 | -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 1 1.17640949e+02 5.12722501e+01 -1.57852804e+02 | 1.17640949e+02 5.12722501e+01 -1.57852804e+02 2 9.17958056e+01 -4.81042863e+01 1.15859768e+02 | 9.17958056e+01 -4.81042863e+01 1.15859768e+02 3 -4.37456156e+01 9.73623879e+01 1.26260915e+02 | -4.37456156e+01 9.73623879e+01 1.26260915e+02 4 -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 | -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 5 1.17640949e+02 5.12722501e+01 -1.57852804e+02 | 1.17640949e+02 5.12722501e+01 -1.57852804e+02 6 9.17958056e+01 -4.81042863e+01 1.15859768e+02 | 9.17958056e+01 -4.81042863e+01 1.15859768e+02 7 -4.37456156e+01 9.73623879e+01 1.26260915e+02 | -4.37456156e+01 9.73623879e+01 1.26260915e+02 8 -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 | -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 9 1.17640949e+02 5.12722501e+01 -1.57852804e+02 | 1.17640949e+02 5.12722501e+01 -1.57852804e+02 10 9.17958056e+01 -4.81042863e+01 1.15859768e+02 | 9.17958056e+01 -4.81042863e+01 1.15859768e+02 11 -4.37456156e+01 9.73623879e+01 1.26260915e+02 | -4.37456156e+01 9.73623879e+01 1.26260915e+02 12 -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 | -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 13 1.17640949e+02 5.12722501e+01 -1.57852804e+02 | 1.17640949e+02 5.12722501e+01 -1.57852804e+02 14 9.17958056e+01 -4.81042863e+01 1.15859768e+02 | 9.17958056e+01 -4.81042863e+01 1.15859768e+02 15 -4.37456156e+01 9.73623879e+01 1.26260915e+02 | -4.37456156e+01 9.73623879e+01 1.26260915e+02 16 -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 | -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 17 1.17640949e+02 5.12722501e+01 -1.57852804e+02 | 1.17640949e+02 5.12722501e+01 -1.57852804e+02 18 9.17958056e+01 -4.81042863e+01 1.15859768e+02 | 9.17958056e+01 -4.81042863e+01 1.15859768e+02 19 -4.37456156e+01 9.73623879e+01 1.26260915e+02 | -4.37456156e+01 9.73623879e+01 1.26260915e+02 20 -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 | -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 21 1.17640949e+02 5.12722501e+01 -1.57852804e+02 | 1.17640949e+02 5.12722501e+01 -1.57852804e+02 22 9.17958056e+01 -4.81042863e+01 1.15859768e+02 | 9.17958056e+01 -4.81042863e+01 1.15859768e+02 23 -4.37456156e+01 9.73623879e+01 1.26260915e+02 | -4.37456156e+01 9.73623879e+01 1.26260915e+02 24 -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 | -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 25 1.17640949e+02 5.12722501e+01 -1.57852804e+02 | 1.17640949e+02 5.12722501e+01 -1.57852804e+02 26 9.17958056e+01 -4.81042863e+01 1.15859768e+02 | 9.17958056e+01 -4.81042863e+01 1.15859768e+02 27 -4.37456156e+01 9.73623879e+01 1.26260915e+02 | -4.37456156e+01 9.73623879e+01 1.26260915e+02 28 -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 | -1.65691139e+02 -1.00530352e+02 -8.42678800e+01 29 1.17640949e+02 5.12722501e+01 -1.57852804e+02 | 1.17640949e+02 5.12722501e+01 -1.57852804e+02 30 9.17958056e+01 -4.81042863e+01 1.15859768e+02 | 9.17958056e+01 -4.81042863e+01 1.15859768e+02 31 -4.37456156e+01 9.73623879e+01 1.26260915e+02 | -4.37456156e+01 9.73623879e+01 1.26260915e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 70.0168221174 2^p V(r_1,...,r_N) = 70.0168221174 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 -5.70248358e+01 -1.63909791e+01 -4.29597610e+01 | -5.70248358e+01 -1.63909791e+01 -4.29597610e+01 1 1.38940563e+01 1.65846250e+01 -2.42753039e+01 | 1.38940563e+01 1.65846250e+01 -2.42753039e+01 2 6.12340880e+01 -1.08427525e+01 4.46889602e+01 | 6.12340880e+01 -1.08427525e+01 4.46889602e+01 3 -1.81033085e+01 1.06491065e+01 2.25461047e+01 | -1.81033085e+01 1.06491065e+01 2.25461047e+01 4 -5.70248358e+01 -1.63909791e+01 -4.29597610e+01 | -5.70248358e+01 -1.63909791e+01 -4.29597610e+01 5 1.38940563e+01 1.65846250e+01 -2.42753039e+01 | 1.38940563e+01 1.65846250e+01 -2.42753039e+01 6 6.12340880e+01 -1.08427525e+01 4.46889602e+01 | 6.12340880e+01 -1.08427525e+01 4.46889602e+01 7 -1.81033085e+01 1.06491065e+01 2.25461047e+01 | -1.81033085e+01 1.06491065e+01 2.25461047e+01 8 -5.70248358e+01 -1.63909791e+01 -4.29597610e+01 | -5.70248358e+01 -1.63909791e+01 -4.29597610e+01 9 1.38940563e+01 1.65846250e+01 -2.42753039e+01 | 1.38940563e+01 1.65846250e+01 -2.42753039e+01 10 6.12340880e+01 -1.08427525e+01 4.46889602e+01 | 6.12340880e+01 -1.08427525e+01 4.46889602e+01 11 -1.81033085e+01 1.06491065e+01 2.25461047e+01 | -1.81033085e+01 1.06491065e+01 2.25461047e+01 12 -5.70248358e+01 -1.63909791e+01 -4.29597610e+01 | -5.70248358e+01 -1.63909791e+01 -4.29597610e+01 13 1.38940563e+01 1.65846250e+01 -2.42753039e+01 | 1.38940563e+01 1.65846250e+01 -2.42753039e+01 14 6.12340880e+01 -1.08427525e+01 4.46889602e+01 | 6.12340880e+01 -1.08427525e+01 4.46889602e+01 15 -1.81033085e+01 1.06491065e+01 2.25461047e+01 | -1.81033085e+01 1.06491065e+01 2.25461047e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = 50.6965993554 2^p V(r_1,...,r_N) = 50.6965993554 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 -2.82541439e+01 -2.76526465e+01 -3.28996994e+01 | -2.82541439e+01 -2.76526465e+01 -3.28996994e+01 1 1.69075092e+01 2.06666858e+01 -1.53244917e+01 | 1.69075092e+01 2.06666858e+01 -1.53244917e+01 2 1.95413167e+01 -1.88956818e+01 2.13952900e+01 | 1.95413167e+01 -1.88956818e+01 2.13952900e+01 3 -8.19468197e+00 2.58816424e+01 2.68289011e+01 | -8.19468197e+00 2.58816424e+01 2.68289011e+01 4 -2.82541439e+01 -2.76526465e+01 -3.28996994e+01 | -2.82541439e+01 -2.76526465e+01 -3.28996994e+01 5 1.69075092e+01 2.06666858e+01 -1.53244917e+01 | 1.69075092e+01 2.06666858e+01 -1.53244917e+01 6 1.95413167e+01 -1.88956818e+01 2.13952900e+01 | 1.95413167e+01 -1.88956818e+01 2.13952900e+01 7 -8.19468197e+00 2.58816424e+01 2.68289011e+01 | -8.19468197e+00 2.58816424e+01 2.68289011e+01 8 -2.82541439e+01 -2.76526465e+01 -3.28996994e+01 | -2.82541439e+01 -2.76526465e+01 -3.28996994e+01 9 1.69075092e+01 2.06666858e+01 -1.53244917e+01 | 1.69075092e+01 2.06666858e+01 -1.53244917e+01 10 1.95413167e+01 -1.88956818e+01 2.13952900e+01 | 1.95413167e+01 -1.88956818e+01 2.13952900e+01 11 -8.19468197e+00 2.58816424e+01 2.68289011e+01 | -8.19468197e+00 2.58816424e+01 2.68289011e+01 12 -2.82541439e+01 -2.76526465e+01 -3.28996994e+01 | -2.82541439e+01 -2.76526465e+01 -3.28996994e+01 13 1.69075092e+01 2.06666858e+01 -1.53244917e+01 | 1.69075092e+01 2.06666858e+01 -1.53244917e+01 14 1.95413167e+01 -1.88956818e+01 2.13952900e+01 | 1.95413167e+01 -1.88956818e+01 2.13952900e+01 15 -8.19468197e+00 2.58816424e+01 2.68289011e+01 | -8.19468197e+00 2.58816424e+01 2.68289011e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = 3.639483986 2^p V(r_1,...,r_N) = 3.639483986 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 1.38391020e+01 -1.03140476e+01 -1.98633382e+01 | 1.38391020e+01 -1.03140476e+01 -1.98633382e+01 1 -9.43752128e-01 1.14720022e+01 -8.63884384e+00 | -9.43752128e-01 1.14720022e+01 -8.63884384e+00 2 -8.66551275e+00 -1.21982249e+01 1.95319210e+01 | -8.66551275e+00 -1.21982249e+01 1.95319210e+01 3 -4.22983716e+00 1.10402704e+01 8.97026102e+00 | -4.22983716e+00 1.10402704e+01 8.97026102e+00 4 1.38391020e+01 -1.03140476e+01 -1.98633382e+01 | 1.38391020e+01 -1.03140476e+01 -1.98633382e+01 5 -9.43752128e-01 1.14720022e+01 -8.63884384e+00 | -9.43752128e-01 1.14720022e+01 -8.63884384e+00 6 -8.66551275e+00 -1.21982249e+01 1.95319210e+01 | -8.66551275e+00 -1.21982249e+01 1.95319210e+01 7 -4.22983716e+00 1.10402704e+01 8.97026102e+00 | -4.22983716e+00 1.10402704e+01 8.97026102e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = 54.2277811085 2^p V(r_1,...,r_N) = 54.2277811085 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 -2.00052076e+01 -9.22118231e+00 -6.76247957e+00 | -2.00052076e+01 -9.22118231e+00 -6.76247957e+00 1 3.50143712e+01 1.36656005e+01 -2.44455390e+01 | 3.50143712e+01 1.36656005e+01 -2.44455390e+01 2 2.09616435e+01 -1.50313918e+01 6.78056569e+00 | 2.09616435e+01 -1.50313918e+01 6.78056569e+00 3 -3.59708071e+01 1.05869736e+01 2.44274529e+01 | -3.59708071e+01 1.05869736e+01 2.44274529e+01 4 -2.00052076e+01 -9.22118231e+00 -6.76247957e+00 | -2.00052076e+01 -9.22118231e+00 -6.76247957e+00 5 3.50143712e+01 1.36656005e+01 -2.44455390e+01 | 3.50143712e+01 1.36656005e+01 -2.44455390e+01 6 2.09616435e+01 -1.50313918e+01 6.78056569e+00 | 2.09616435e+01 -1.50313918e+01 6.78056569e+00 7 -3.59708071e+01 1.05869736e+01 2.44274529e+01 | -3.59708071e+01 1.05869736e+01 2.44274529e+01 8 -2.00052076e+01 -9.22118231e+00 -6.76247957e+00 | -2.00052076e+01 -9.22118231e+00 -6.76247957e+00 9 3.50143712e+01 1.36656005e+01 -2.44455390e+01 | 3.50143712e+01 1.36656005e+01 -2.44455390e+01 10 2.09616435e+01 -1.50313918e+01 6.78056569e+00 | 2.09616435e+01 -1.50313918e+01 6.78056569e+00 11 -3.59708071e+01 1.05869736e+01 2.44274529e+01 | -3.59708071e+01 1.05869736e+01 2.44274529e+01 12 -2.00052076e+01 -9.22118231e+00 -6.76247957e+00 | -2.00052076e+01 -9.22118231e+00 -6.76247957e+00 13 3.50143712e+01 1.36656005e+01 -2.44455390e+01 | 3.50143712e+01 1.36656005e+01 -2.44455390e+01 14 2.09616435e+01 -1.50313918e+01 6.78056569e+00 | 2.09616435e+01 -1.50313918e+01 6.78056569e+00 15 -3.59708071e+01 1.05869736e+01 2.44274529e+01 | -3.59708071e+01 1.05869736e+01 2.44274529e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = 4.30090762753 2^p V(r_1,...,r_N) = 4.30090762753 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 -5.76663489e+00 -1.78659970e+01 -2.75990297e+01 | -5.76663489e+00 -1.78659970e+01 -2.75990297e+01 1 5.70074240e+00 3.07127483e+00 -1.39367345e+01 | 5.70074240e+00 3.07127483e+00 -1.39367345e+01 2 6.50486503e+00 -3.73066477e+00 1.42825510e+01 | 6.50486503e+00 -3.73066477e+00 1.42825510e+01 3 -6.43897254e+00 1.85253870e+01 2.72532132e+01 | -6.43897254e+00 1.85253870e+01 2.72532132e+01 4 -5.76663489e+00 -1.78659970e+01 -2.75990297e+01 | -5.76663489e+00 -1.78659970e+01 -2.75990297e+01 5 5.70074240e+00 3.07127483e+00 -1.39367345e+01 | 5.70074240e+00 3.07127483e+00 -1.39367345e+01 6 6.50486503e+00 -3.73066477e+00 1.42825510e+01 | 6.50486503e+00 -3.73066477e+00 1.42825510e+01 7 -6.43897254e+00 1.85253870e+01 2.72532132e+01 | -6.43897254e+00 1.85253870e+01 2.72532132e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 30.091214261 2^p V(r_1,...,r_N) = 30.091214261 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 -4.60763263e+01 -3.48008185e+01 -3.10633012e+01 | -4.60763263e+01 -3.48008185e+01 -3.10633012e+01 1 2.96786184e+01 4.80058117e+01 -2.40322556e+01 | 2.96786184e+01 4.80058117e+01 -2.40322556e+01 2 4.50034398e+01 -3.34444108e+01 3.47843447e+01 | 4.50034398e+01 -3.34444108e+01 3.47843447e+01 3 -2.86057319e+01 2.02394176e+01 2.03112121e+01 | -2.86057319e+01 2.02394176e+01 2.03112121e+01 4 -4.60763263e+01 -3.48008185e+01 -3.10633012e+01 | -4.60763263e+01 -3.48008185e+01 -3.10633012e+01 5 2.96786184e+01 4.80058117e+01 -2.40322556e+01 | 2.96786184e+01 4.80058117e+01 -2.40322556e+01 6 4.50034398e+01 -3.34444108e+01 3.47843447e+01 | 4.50034398e+01 -3.34444108e+01 3.47843447e+01 7 -2.86057319e+01 2.02394176e+01 2.03112121e+01 | -2.86057319e+01 2.02394176e+01 2.03112121e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 117.33259783 2^p V(r_1,...,r_N) = 117.33259783 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 -1.06591786e+00 -2.74155502e+00 6.34934346e-01 | -1.06591786e+00 -2.74155502e+00 6.34934346e-01 1 6.88532887e+00 8.03596228e+00 -1.49735069e+00 | 6.88532887e+00 8.03596228e+00 -1.49735069e+00 2 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 | 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 3 -6.00259736e+00 -1.41327740e+00 2.29037161e+00 | -6.00259736e+00 -1.41327740e+00 2.29037161e+00 4 -1.06591786e+00 -2.74155502e+00 6.34934346e-01 | -1.06591786e+00 -2.74155502e+00 6.34934346e-01 5 6.88532887e+00 8.03596228e+00 -1.49735069e+00 | 6.88532887e+00 8.03596228e+00 -1.49735069e+00 6 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 | 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 7 -6.00259736e+00 -1.41327740e+00 2.29037161e+00 | -6.00259736e+00 -1.41327740e+00 2.29037161e+00 8 -1.06591786e+00 -2.74155502e+00 6.34934346e-01 | -1.06591786e+00 -2.74155502e+00 6.34934346e-01 9 6.88532887e+00 8.03596228e+00 -1.49735069e+00 | 6.88532887e+00 8.03596228e+00 -1.49735069e+00 10 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 | 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 11 -6.00259736e+00 -1.41327740e+00 2.29037161e+00 | -6.00259736e+00 -1.41327740e+00 2.29037161e+00 12 -1.06591786e+00 -2.74155502e+00 6.34934346e-01 | -1.06591786e+00 -2.74155502e+00 6.34934346e-01 13 6.88532887e+00 8.03596228e+00 -1.49735069e+00 | 6.88532887e+00 8.03596228e+00 -1.49735069e+00 14 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 | 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 15 -6.00259736e+00 -1.41327740e+00 2.29037161e+00 | -6.00259736e+00 -1.41327740e+00 2.29037161e+00 16 -1.06591786e+00 -2.74155502e+00 6.34934346e-01 | -1.06591786e+00 -2.74155502e+00 6.34934346e-01 17 6.88532887e+00 8.03596228e+00 -1.49735069e+00 | 6.88532887e+00 8.03596228e+00 -1.49735069e+00 18 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 | 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 19 -6.00259736e+00 -1.41327740e+00 2.29037161e+00 | -6.00259736e+00 -1.41327740e+00 2.29037161e+00 20 -1.06591786e+00 -2.74155502e+00 6.34934346e-01 | -1.06591786e+00 -2.74155502e+00 6.34934346e-01 21 6.88532887e+00 8.03596228e+00 -1.49735069e+00 | 6.88532887e+00 8.03596228e+00 -1.49735069e+00 22 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 | 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 23 -6.00259736e+00 -1.41327740e+00 2.29037161e+00 | -6.00259736e+00 -1.41327740e+00 2.29037161e+00 24 -1.06591786e+00 -2.74155502e+00 6.34934346e-01 | -1.06591786e+00 -2.74155502e+00 6.34934346e-01 25 6.88532887e+00 8.03596228e+00 -1.49735069e+00 | 6.88532887e+00 8.03596228e+00 -1.49735069e+00 26 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 | 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 27 -6.00259736e+00 -1.41327740e+00 2.29037161e+00 | -6.00259736e+00 -1.41327740e+00 2.29037161e+00 28 -1.06591786e+00 -2.74155502e+00 6.34934346e-01 | -1.06591786e+00 -2.74155502e+00 6.34934346e-01 29 6.88532887e+00 8.03596228e+00 -1.49735069e+00 | 6.88532887e+00 8.03596228e+00 -1.49735069e+00 30 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 | 1.83186355e-01 -3.88112987e+00 -1.42795527e+00 31 -6.00259736e+00 -1.41327740e+00 2.29037161e+00 | -6.00259736e+00 -1.41327740e+00 2.29037161e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 20.2719046023 2^p V(r_1,...,r_N) = 20.2719046023 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 -1.13352870e+01 -7.63583543e+00 -1.77786962e+01 | -1.13352870e+01 -7.63583543e+00 -1.77786962e+01 1 1.04385281e+01 1.02040644e+01 -2.09224268e+01 | 1.04385281e+01 1.02040644e+01 -2.09224268e+01 2 1.32851823e+01 -1.23367979e+01 1.70639570e+01 | 1.32851823e+01 -1.23367979e+01 1.70639570e+01 3 -1.23884233e+01 9.76856892e+00 2.16371659e+01 | -1.23884233e+01 9.76856892e+00 2.16371659e+01 4 -1.13352870e+01 -7.63583543e+00 -1.77786962e+01 | -1.13352870e+01 -7.63583543e+00 -1.77786962e+01 5 1.04385281e+01 1.02040644e+01 -2.09224268e+01 | 1.04385281e+01 1.02040644e+01 -2.09224268e+01 6 1.32851823e+01 -1.23367979e+01 1.70639570e+01 | 1.32851823e+01 -1.23367979e+01 1.70639570e+01 7 -1.23884233e+01 9.76856892e+00 2.16371659e+01 | -1.23884233e+01 9.76856892e+00 2.16371659e+01 8 -1.13352870e+01 -7.63583543e+00 -1.77786962e+01 | -1.13352870e+01 -7.63583543e+00 -1.77786962e+01 9 1.04385281e+01 1.02040644e+01 -2.09224268e+01 | 1.04385281e+01 1.02040644e+01 -2.09224268e+01 10 1.32851823e+01 -1.23367979e+01 1.70639570e+01 | 1.32851823e+01 -1.23367979e+01 1.70639570e+01 11 -1.23884233e+01 9.76856892e+00 2.16371659e+01 | -1.23884233e+01 9.76856892e+00 2.16371659e+01 12 -1.13352870e+01 -7.63583543e+00 -1.77786962e+01 | -1.13352870e+01 -7.63583543e+00 -1.77786962e+01 13 1.04385281e+01 1.02040644e+01 -2.09224268e+01 | 1.04385281e+01 1.02040644e+01 -2.09224268e+01 14 1.32851823e+01 -1.23367979e+01 1.70639570e+01 | 1.32851823e+01 -1.23367979e+01 1.70639570e+01 15 -1.23884233e+01 9.76856892e+00 2.16371659e+01 | -1.23884233e+01 9.76856892e+00 2.16371659e+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)) = 12.2069996982 2^p V(r_1,...,r_N) = 12.2069996982 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 -9.01536690e+00 -1.95319956e+01 -5.90363074e+00 | -9.01536690e+00 -1.95319956e+01 -5.90363074e+00 1 6.82716153e+00 1.51909130e+01 -5.57467277e+00 | 6.82716153e+00 1.51909130e+01 -5.57467277e+00 2 9.63116640e+00 -1.58287475e+01 3.67030686e+00 | 9.63116640e+00 -1.58287475e+01 3.67030686e+00 3 -7.44296102e+00 2.01698301e+01 7.80799665e+00 | -7.44296102e+00 2.01698301e+01 7.80799665e+00 4 -9.01536690e+00 -1.95319956e+01 -5.90363074e+00 | -9.01536690e+00 -1.95319956e+01 -5.90363074e+00 5 6.82716153e+00 1.51909130e+01 -5.57467277e+00 | 6.82716153e+00 1.51909130e+01 -5.57467277e+00 6 9.63116640e+00 -1.58287475e+01 3.67030686e+00 | 9.63116640e+00 -1.58287475e+01 3.67030686e+00 7 -7.44296102e+00 2.01698301e+01 7.80799665e+00 | -7.44296102e+00 2.01698301e+01 7.80799665e+00 8 -9.01536690e+00 -1.95319956e+01 -5.90363074e+00 | -9.01536690e+00 -1.95319956e+01 -5.90363074e+00 9 6.82716153e+00 1.51909130e+01 -5.57467277e+00 | 6.82716153e+00 1.51909130e+01 -5.57467277e+00 10 9.63116640e+00 -1.58287475e+01 3.67030686e+00 | 9.63116640e+00 -1.58287475e+01 3.67030686e+00 11 -7.44296102e+00 2.01698301e+01 7.80799665e+00 | -7.44296102e+00 2.01698301e+01 7.80799665e+00 12 -9.01536690e+00 -1.95319956e+01 -5.90363074e+00 | -9.01536690e+00 -1.95319956e+01 -5.90363074e+00 13 6.82716153e+00 1.51909130e+01 -5.57467277e+00 | 6.82716153e+00 1.51909130e+01 -5.57467277e+00 14 9.63116640e+00 -1.58287475e+01 3.67030686e+00 | 9.63116640e+00 -1.58287475e+01 3.67030686e+00 15 -7.44296102e+00 2.01698301e+01 7.80799665e+00 | -7.44296102e+00 2.01698301e+01 7.80799665e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = -6.03760878924 2^p V(r_1,...,r_N) = -6.03760878924 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 -3.74357646e+00 -1.64310400e+01 -1.97215925e+01 | -3.74357646e+00 -1.64310400e+01 -1.97215925e+01 1 3.12263227e+00 1.73225953e+01 -1.78002779e+01 | 3.12263227e+00 1.73225953e+01 -1.78002779e+01 2 3.92220343e+00 -1.78137939e+01 1.92260591e+01 | 3.92220343e+00 -1.78137939e+01 1.92260591e+01 3 -3.30125924e+00 1.69222386e+01 1.82958112e+01 | -3.30125924e+00 1.69222386e+01 1.82958112e+01 4 -3.74357646e+00 -1.64310400e+01 -1.97215925e+01 | -3.74357646e+00 -1.64310400e+01 -1.97215925e+01 5 3.12263227e+00 1.73225953e+01 -1.78002779e+01 | 3.12263227e+00 1.73225953e+01 -1.78002779e+01 6 3.92220343e+00 -1.78137939e+01 1.92260591e+01 | 3.92220343e+00 -1.78137939e+01 1.92260591e+01 7 -3.30125924e+00 1.69222386e+01 1.82958112e+01 | -3.30125924e+00 1.69222386e+01 1.82958112e+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)) = 15.4795672043 2^p V(r_1,...,r_N) = 15.4795672043 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 -1.38243648e+01 -1.04377147e+01 -1.25600039e+01 | -1.38243648e+01 -1.04377147e+01 -1.25600039e+01 1 1.80783538e+01 9.43908392e+00 -1.71624635e+01 | 1.80783538e+01 9.43908392e+00 -1.71624635e+01 2 1.55915747e+01 -7.54919262e+00 1.43523290e+01 | 1.55915747e+01 -7.54919262e+00 1.43523290e+01 3 -1.98455637e+01 8.54782341e+00 1.53701384e+01 | -1.98455637e+01 8.54782341e+00 1.53701384e+01 4 -1.38243648e+01 -1.04377147e+01 -1.25600039e+01 | -1.38243648e+01 -1.04377147e+01 -1.25600039e+01 5 1.80783538e+01 9.43908392e+00 -1.71624635e+01 | 1.80783538e+01 9.43908392e+00 -1.71624635e+01 6 1.55915747e+01 -7.54919262e+00 1.43523290e+01 | 1.55915747e+01 -7.54919262e+00 1.43523290e+01 7 -1.98455637e+01 8.54782341e+00 1.53701384e+01 | -1.98455637e+01 8.54782341e+00 1.53701384e+01 8 -1.38243648e+01 -1.04377147e+01 -1.25600039e+01 | -1.38243648e+01 -1.04377147e+01 -1.25600039e+01 9 1.80783538e+01 9.43908392e+00 -1.71624635e+01 | 1.80783538e+01 9.43908392e+00 -1.71624635e+01 10 1.55915747e+01 -7.54919262e+00 1.43523290e+01 | 1.55915747e+01 -7.54919262e+00 1.43523290e+01 11 -1.98455637e+01 8.54782341e+00 1.53701384e+01 | -1.98455637e+01 8.54782341e+00 1.53701384e+01 12 -1.38243648e+01 -1.04377147e+01 -1.25600039e+01 | -1.38243648e+01 -1.04377147e+01 -1.25600039e+01 13 1.80783538e+01 9.43908392e+00 -1.71624635e+01 | 1.80783538e+01 9.43908392e+00 -1.71624635e+01 14 1.55915747e+01 -7.54919262e+00 1.43523290e+01 | 1.55915747e+01 -7.54919262e+00 1.43523290e+01 15 -1.98455637e+01 8.54782341e+00 1.53701384e+01 | -1.98455637e+01 8.54782341e+00 1.53701384e+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)) = -7.59069077422 2^p V(r_1,...,r_N) = -7.59069077422 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 -1.75881517e+01 -7.69310278e+00 -1.63463063e+01 | -1.75881517e+01 -7.69310278e+00 -1.63463063e+01 1 1.45536275e+01 5.78523599e+00 -1.64138649e+01 | 1.45536275e+01 5.78523599e+00 -1.64138649e+01 2 1.96853021e+01 -5.05364910e+00 1.69795685e+01 | 1.96853021e+01 -5.05364910e+00 1.69795685e+01 3 -1.66507779e+01 6.96151589e+00 1.57806027e+01 | -1.66507779e+01 6.96151589e+00 1.57806027e+01 4 -1.75881517e+01 -7.69310278e+00 -1.63463063e+01 | -1.75881517e+01 -7.69310278e+00 -1.63463063e+01 5 1.45536275e+01 5.78523599e+00 -1.64138649e+01 | 1.45536275e+01 5.78523599e+00 -1.64138649e+01 6 1.96853021e+01 -5.05364910e+00 1.69795685e+01 | 1.96853021e+01 -5.05364910e+00 1.69795685e+01 7 -1.66507779e+01 6.96151589e+00 1.57806027e+01 | -1.66507779e+01 6.96151589e+00 1.57806027e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -3.97809189358 2^p V(r_1,...,r_N) = -3.97809189358 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 -1.52145235e+01 -1.71193928e+01 -7.55157705e+00 | -1.52145235e+01 -1.71193928e+01 -7.55157705e+00 1 1.49626133e+01 1.47603040e+01 -5.45216264e+00 | 1.49626133e+01 1.47603040e+01 -5.45216264e+00 2 1.47535134e+01 -1.57777388e+01 6.82992535e+00 | 1.47535134e+01 -1.57777388e+01 6.82992535e+00 3 -1.45016032e+01 1.81368275e+01 6.17381434e+00 | -1.45016032e+01 1.81368275e+01 6.17381434e+00 4 -1.52145235e+01 -1.71193928e+01 -7.55157705e+00 | -1.52145235e+01 -1.71193928e+01 -7.55157705e+00 5 1.49626133e+01 1.47603040e+01 -5.45216264e+00 | 1.49626133e+01 1.47603040e+01 -5.45216264e+00 6 1.47535134e+01 -1.57777388e+01 6.82992535e+00 | 1.47535134e+01 -1.57777388e+01 6.82992535e+00 7 -1.45016032e+01 1.81368275e+01 6.17381434e+00 | -1.45016032e+01 1.81368275e+01 6.17381434e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TTT (Configuration in file "config-AlCoNi-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)) = 993.243610841 2^p V(r_1,...,r_N) = 993.243610841 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 -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 | -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 1 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 | 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 2 1.14783276e+02 1.98632370e+02 -8.65205502e+01 | 1.14783276e+02 1.98632370e+02 -8.65205502e+01 3 -1.80251944e+02 9.37805401e+01 3.79596971e+02 | -1.80251944e+02 9.37805401e+01 3.79596971e+02 4 -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 | -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 5 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 | 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 6 1.14783276e+02 1.98632370e+02 -8.65205502e+01 | 1.14783276e+02 1.98632370e+02 -8.65205502e+01 7 -1.80251944e+02 9.37805401e+01 3.79596971e+02 | -1.80251944e+02 9.37805401e+01 3.79596971e+02 8 -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 | -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 9 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 | 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 10 1.14783276e+02 1.98632370e+02 -8.65205502e+01 | 1.14783276e+02 1.98632370e+02 -8.65205502e+01 11 -1.80251944e+02 9.37805401e+01 3.79596971e+02 | -1.80251944e+02 9.37805401e+01 3.79596971e+02 12 -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 | -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 13 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 | 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 14 1.14783276e+02 1.98632370e+02 -8.65205502e+01 | 1.14783276e+02 1.98632370e+02 -8.65205502e+01 15 -1.80251944e+02 9.37805401e+01 3.79596971e+02 | -1.80251944e+02 9.37805401e+01 3.79596971e+02 16 -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 | -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 17 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 | 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 18 1.14783276e+02 1.98632370e+02 -8.65205502e+01 | 1.14783276e+02 1.98632370e+02 -8.65205502e+01 19 -1.80251944e+02 9.37805401e+01 3.79596971e+02 | -1.80251944e+02 9.37805401e+01 3.79596971e+02 20 -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 | -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 21 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 | 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 22 1.14783276e+02 1.98632370e+02 -8.65205502e+01 | 1.14783276e+02 1.98632370e+02 -8.65205502e+01 23 -1.80251944e+02 9.37805401e+01 3.79596971e+02 | -1.80251944e+02 9.37805401e+01 3.79596971e+02 24 -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 | -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 25 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 | 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 26 1.14783276e+02 1.98632370e+02 -8.65205502e+01 | 1.14783276e+02 1.98632370e+02 -8.65205502e+01 27 -1.80251944e+02 9.37805401e+01 3.79596971e+02 | -1.80251944e+02 9.37805401e+01 3.79596971e+02 28 -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 | -3.37713919e+02 -2.26289873e+02 -9.85529236e+01 29 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 | 4.03182587e+02 -6.61230368e+01 -1.94523497e+02 30 1.14783276e+02 1.98632370e+02 -8.65205502e+01 | 1.14783276e+02 1.98632370e+02 -8.65205502e+01 31 -1.80251944e+02 9.37805401e+01 3.79596971e+02 | -1.80251944e+02 9.37805401e+01 3.79596971e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TTF (Configuration in file "config-AlCoNi-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)) = 3.91486981419 2^p V(r_1,...,r_N) = 3.91486981419 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 -1.54508996e+01 -2.18648294e+01 -2.03731500e+01 | -1.54508996e+01 -2.18648294e+01 -2.03731500e+01 1 2.70423650e+01 1.75966836e+01 -1.60433791e+01 | 2.70423650e+01 1.75966836e+01 -1.60433791e+01 2 -2.27529749e+00 -4.71630063e+00 7.96886139e+00 | -2.27529749e+00 -4.71630063e+00 7.96886139e+00 3 -9.31616795e+00 8.98444643e+00 2.84476677e+01 | -9.31616795e+00 8.98444643e+00 2.84476677e+01 4 -1.54508996e+01 -2.18648294e+01 -2.03731500e+01 | -1.54508996e+01 -2.18648294e+01 -2.03731500e+01 5 2.70423650e+01 1.75966836e+01 -1.60433791e+01 | 2.70423650e+01 1.75966836e+01 -1.60433791e+01 6 -2.27529749e+00 -4.71630063e+00 7.96886139e+00 | -2.27529749e+00 -4.71630063e+00 7.96886139e+00 7 -9.31616795e+00 8.98444643e+00 2.84476677e+01 | -9.31616795e+00 8.98444643e+00 2.84476677e+01 8 -1.54508996e+01 -2.18648294e+01 -2.03731500e+01 | -1.54508996e+01 -2.18648294e+01 -2.03731500e+01 9 2.70423650e+01 1.75966836e+01 -1.60433791e+01 | 2.70423650e+01 1.75966836e+01 -1.60433791e+01 10 -2.27529749e+00 -4.71630063e+00 7.96886139e+00 | -2.27529749e+00 -4.71630063e+00 7.96886139e+00 11 -9.31616795e+00 8.98444643e+00 2.84476677e+01 | -9.31616795e+00 8.98444643e+00 2.84476677e+01 12 -1.54508996e+01 -2.18648294e+01 -2.03731500e+01 | -1.54508996e+01 -2.18648294e+01 -2.03731500e+01 13 2.70423650e+01 1.75966836e+01 -1.60433791e+01 | 2.70423650e+01 1.75966836e+01 -1.60433791e+01 14 -2.27529749e+00 -4.71630063e+00 7.96886139e+00 | -2.27529749e+00 -4.71630063e+00 7.96886139e+00 15 -9.31616795e+00 8.98444643e+00 2.84476677e+01 | -9.31616795e+00 8.98444643e+00 2.84476677e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TFT (Configuration in file "config-AlCoNi-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)) = -8.3512195815 2^p V(r_1,...,r_N) = -8.3512195815 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 -1.05806145e+01 -1.74890427e+01 4.43959056e+00 | -1.05806145e+01 -1.74890427e+01 4.43959056e+00 1 1.17259248e+01 1.69360282e+01 -2.76277940e+00 | 1.17259248e+01 1.69360282e+01 -2.76277940e+00 2 1.12481214e+01 -1.70563318e+01 -2.17794180e+00 | 1.12481214e+01 -1.70563318e+01 -2.17794180e+00 3 -1.23934317e+01 1.76093463e+01 5.01130643e-01 | -1.23934317e+01 1.76093463e+01 5.01130643e-01 4 -1.05806145e+01 -1.74890427e+01 4.43959056e+00 | -1.05806145e+01 -1.74890427e+01 4.43959056e+00 5 1.17259248e+01 1.69360282e+01 -2.76277940e+00 | 1.17259248e+01 1.69360282e+01 -2.76277940e+00 6 1.12481214e+01 -1.70563318e+01 -2.17794180e+00 | 1.12481214e+01 -1.70563318e+01 -2.17794180e+00 7 -1.23934317e+01 1.76093463e+01 5.01130643e-01 | -1.23934317e+01 1.76093463e+01 5.01130643e-01 8 -1.05806145e+01 -1.74890427e+01 4.43959056e+00 | -1.05806145e+01 -1.74890427e+01 4.43959056e+00 9 1.17259248e+01 1.69360282e+01 -2.76277940e+00 | 1.17259248e+01 1.69360282e+01 -2.76277940e+00 10 1.12481214e+01 -1.70563318e+01 -2.17794180e+00 | 1.12481214e+01 -1.70563318e+01 -2.17794180e+00 11 -1.23934317e+01 1.76093463e+01 5.01130643e-01 | -1.23934317e+01 1.76093463e+01 5.01130643e-01 12 -1.05806145e+01 -1.74890427e+01 4.43959056e+00 | -1.05806145e+01 -1.74890427e+01 4.43959056e+00 13 1.17259248e+01 1.69360282e+01 -2.76277940e+00 | 1.17259248e+01 1.69360282e+01 -2.76277940e+00 14 1.12481214e+01 -1.70563318e+01 -2.17794180e+00 | 1.12481214e+01 -1.70563318e+01 -2.17794180e+00 15 -1.23934317e+01 1.76093463e+01 5.01130643e-01 | -1.23934317e+01 1.76093463e+01 5.01130643e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TFF (Configuration in file "config-AlCoNi-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)) = 4.7985152457 2^p V(r_1,...,r_N) = 4.7985152457 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 -1.05692774e+01 -2.20273007e+01 -1.48684002e+01 | -1.05692774e+01 -2.20273007e+01 -1.48684002e+01 1 1.55619331e+01 1.81064332e+01 -1.95552802e+01 | 1.55619331e+01 1.81064332e+01 -1.95552802e+01 2 -5.85597787e-01 -1.07180803e+01 1.85029639e+01 | -5.85597787e-01 -1.07180803e+01 1.85029639e+01 3 -4.40705788e+00 1.46389478e+01 1.59207165e+01 | -4.40705788e+00 1.46389478e+01 1.59207165e+01 4 -1.05692774e+01 -2.20273007e+01 -1.48684002e+01 | -1.05692774e+01 -2.20273007e+01 -1.48684002e+01 5 1.55619331e+01 1.81064332e+01 -1.95552802e+01 | 1.55619331e+01 1.81064332e+01 -1.95552802e+01 6 -5.85597787e-01 -1.07180803e+01 1.85029639e+01 | -5.85597787e-01 -1.07180803e+01 1.85029639e+01 7 -4.40705788e+00 1.46389478e+01 1.59207165e+01 | -4.40705788e+00 1.46389478e+01 1.59207165e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FTT (Configuration in file "config-AlCoNi-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)) = -12.6500975961 2^p V(r_1,...,r_N) = -12.6500975961 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 -2.00178936e+01 -9.52152600e+00 1.88639991e+01 | -2.00178936e+01 -9.52152600e+00 1.88639991e+01 1 7.35818201e+00 3.85161344e+00 1.71377043e-01 | 7.35818201e+00 3.85161344e+00 1.71377043e-01 2 2.99133698e+01 -1.12125960e+01 -8.84543068e+00 | 2.99133698e+01 -1.12125960e+01 -8.84543068e+00 3 -1.72536581e+01 1.68825085e+01 -1.01899455e+01 | -1.72536581e+01 1.68825085e+01 -1.01899455e+01 4 -2.00178936e+01 -9.52152600e+00 1.88639991e+01 | -2.00178936e+01 -9.52152600e+00 1.88639991e+01 5 7.35818201e+00 3.85161344e+00 1.71377043e-01 | 7.35818201e+00 3.85161344e+00 1.71377043e-01 6 2.99133698e+01 -1.12125960e+01 -8.84543068e+00 | 2.99133698e+01 -1.12125960e+01 -8.84543068e+00 7 -1.72536581e+01 1.68825085e+01 -1.01899455e+01 | -1.72536581e+01 1.68825085e+01 -1.01899455e+01 8 -2.00178936e+01 -9.52152600e+00 1.88639991e+01 | -2.00178936e+01 -9.52152600e+00 1.88639991e+01 9 7.35818201e+00 3.85161344e+00 1.71377043e-01 | 7.35818201e+00 3.85161344e+00 1.71377043e-01 10 2.99133698e+01 -1.12125960e+01 -8.84543068e+00 | 2.99133698e+01 -1.12125960e+01 -8.84543068e+00 11 -1.72536581e+01 1.68825085e+01 -1.01899455e+01 | -1.72536581e+01 1.68825085e+01 -1.01899455e+01 12 -2.00178936e+01 -9.52152600e+00 1.88639991e+01 | -2.00178936e+01 -9.52152600e+00 1.88639991e+01 13 7.35818201e+00 3.85161344e+00 1.71377043e-01 | 7.35818201e+00 3.85161344e+00 1.71377043e-01 14 2.99133698e+01 -1.12125960e+01 -8.84543068e+00 | 2.99133698e+01 -1.12125960e+01 -8.84543068e+00 15 -1.72536581e+01 1.68825085e+01 -1.01899455e+01 | -1.72536581e+01 1.68825085e+01 -1.01899455e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FTF (Configuration in file "config-AlCoNi-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)) = 9.26205160308 2^p V(r_1,...,r_N) = 9.26205160308 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 -3.84557024e+00 -2.36693024e+00 -1.07102107e+01 | -3.84557024e+00 -2.36693024e+00 -1.07102107e+01 1 1.66129222e+01 1.00222625e+01 -2.40381006e+01 | 1.66129222e+01 1.00222625e+01 -2.40381006e+01 2 6.87885733e+00 -1.45309375e+01 2.15322863e+01 | 6.87885733e+00 -1.45309375e+01 2.15322863e+01 3 -1.96462093e+01 6.87560530e+00 1.32160250e+01 | -1.96462093e+01 6.87560530e+00 1.32160250e+01 4 -3.84557024e+00 -2.36693024e+00 -1.07102107e+01 | -3.84557024e+00 -2.36693024e+00 -1.07102107e+01 5 1.66129222e+01 1.00222625e+01 -2.40381006e+01 | 1.66129222e+01 1.00222625e+01 -2.40381006e+01 6 6.87885733e+00 -1.45309375e+01 2.15322863e+01 | 6.87885733e+00 -1.45309375e+01 2.15322863e+01 7 -1.96462093e+01 6.87560530e+00 1.32160250e+01 | -1.96462093e+01 6.87560530e+00 1.32160250e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FFT (Configuration in file "config-AlCoNi-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)) = -12.5622819594 2^p V(r_1,...,r_N) = -12.5622819594 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 -1.49735258e+01 -8.14763267e+00 1.45293040e+00 | -1.49735258e+01 -8.14763267e+00 1.45293040e+00 1 1.39035211e+01 8.77888141e+00 -1.16132152e+00 | 1.39035211e+01 8.77888141e+00 -1.16132152e+00 2 1.00582660e+01 -8.74087668e+00 2.70024603e-01 | 1.00582660e+01 -8.74087668e+00 2.70024603e-01 3 -8.98826128e+00 8.10962795e+00 -5.61633488e-01 | -8.98826128e+00 8.10962795e+00 -5.61633488e-01 4 -1.49735258e+01 -8.14763267e+00 1.45293040e+00 | -1.49735258e+01 -8.14763267e+00 1.45293040e+00 5 1.39035211e+01 8.77888141e+00 -1.16132152e+00 | 1.39035211e+01 8.77888141e+00 -1.16132152e+00 6 1.00582660e+01 -8.74087668e+00 2.70024603e-01 | 1.00582660e+01 -8.74087668e+00 2.70024603e-01 7 -8.98826128e+00 8.10962795e+00 -5.61633488e-01 | -8.98826128e+00 8.10962795e+00 -5.61633488e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.