!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Exp6_KongChakrabarty_1973_ArNe__MO_946046425752_002 Supported species : Ar Ne random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTT (Configuration in file "config-Ar-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)) = 1298.3914641724925 2^p V(r_1,...,r_N) = 1298.3914641725041 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 | 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 1 -1.37696070e+02 9.85646858e+01 -5.37180236e+01 | -1.37696070e+02 9.85646858e+01 -5.37180236e+01 2 -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 | -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 3 8.17030449e+01 7.54959959e+01 1.02918231e+02 | 8.17030449e+01 7.54959959e+01 1.02918231e+02 4 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 | 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 5 -1.37696070e+02 9.85646858e+01 -5.37180236e+01 | -1.37696070e+02 9.85646858e+01 -5.37180236e+01 6 -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 | -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 7 8.17030449e+01 7.54959959e+01 1.02918231e+02 | 8.17030449e+01 7.54959959e+01 1.02918231e+02 8 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 | 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 9 -1.37696070e+02 9.85646858e+01 -5.37180236e+01 | -1.37696070e+02 9.85646858e+01 -5.37180236e+01 10 -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 | -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 11 8.17030449e+01 7.54959959e+01 1.02918231e+02 | 8.17030449e+01 7.54959959e+01 1.02918231e+02 12 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 | 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 13 -1.37696070e+02 9.85646858e+01 -5.37180236e+01 | -1.37696070e+02 9.85646858e+01 -5.37180236e+01 14 -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 | -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 15 8.17030449e+01 7.54959959e+01 1.02918231e+02 | 8.17030449e+01 7.54959959e+01 1.02918231e+02 16 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 | 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 17 -1.37696070e+02 9.85646858e+01 -5.37180236e+01 | -1.37696070e+02 9.85646858e+01 -5.37180236e+01 18 -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 | -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 19 8.17030449e+01 7.54959959e+01 1.02918231e+02 | 8.17030449e+01 7.54959959e+01 1.02918231e+02 20 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 | 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 21 -1.37696070e+02 9.85646858e+01 -5.37180236e+01 | -1.37696070e+02 9.85646858e+01 -5.37180236e+01 22 -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 | -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 23 8.17030449e+01 7.54959959e+01 1.02918231e+02 | 8.17030449e+01 7.54959959e+01 1.02918231e+02 24 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 | 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 25 -1.37696070e+02 9.85646858e+01 -5.37180236e+01 | -1.37696070e+02 9.85646858e+01 -5.37180236e+01 26 -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 | -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 27 8.17030449e+01 7.54959959e+01 1.02918231e+02 | 8.17030449e+01 7.54959959e+01 1.02918231e+02 28 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 | 8.07681982e+01 -1.19595998e+02 -4.14124909e+01 29 -1.37696070e+02 9.85646858e+01 -5.37180236e+01 | -1.37696070e+02 9.85646858e+01 -5.37180236e+01 30 -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 | -2.47751735e+01 -5.44646840e+01 -7.78771621e+00 31 8.17030449e+01 7.54959959e+01 1.02918231e+02 | 8.17030449e+01 7.54959959e+01 1.02918231e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TTF (Configuration in file "config-Ar-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)) = 475.81985169287987 2^p V(r_1,...,r_N) = 475.81985169288 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 -2.09663823e+01 1.77993743e+01 -9.30088963e+01 | -2.09663823e+01 1.77993743e+01 -9.30088963e+01 1 4.35191342e+01 2.49077080e+01 -1.12683067e+02 | 4.35191342e+01 2.49077080e+01 -1.12683067e+02 2 1.31899479e+00 -4.43161241e+01 8.72262050e+01 | 1.31899479e+00 -4.43161241e+01 8.72262050e+01 3 -2.38717467e+01 1.60904173e+00 1.18465758e+02 | -2.38717467e+01 1.60904173e+00 1.18465758e+02 4 -2.09663823e+01 1.77993743e+01 -9.30088963e+01 | -2.09663823e+01 1.77993743e+01 -9.30088963e+01 5 4.35191342e+01 2.49077080e+01 -1.12683067e+02 | 4.35191342e+01 2.49077080e+01 -1.12683067e+02 6 1.31899479e+00 -4.43161241e+01 8.72262050e+01 | 1.31899479e+00 -4.43161241e+01 8.72262050e+01 7 -2.38717467e+01 1.60904173e+00 1.18465758e+02 | -2.38717467e+01 1.60904173e+00 1.18465758e+02 8 -2.09663823e+01 1.77993743e+01 -9.30088963e+01 | -2.09663823e+01 1.77993743e+01 -9.30088963e+01 9 4.35191342e+01 2.49077080e+01 -1.12683067e+02 | 4.35191342e+01 2.49077080e+01 -1.12683067e+02 10 1.31899479e+00 -4.43161241e+01 8.72262050e+01 | 1.31899479e+00 -4.43161241e+01 8.72262050e+01 11 -2.38717467e+01 1.60904173e+00 1.18465758e+02 | -2.38717467e+01 1.60904173e+00 1.18465758e+02 12 -2.09663823e+01 1.77993743e+01 -9.30088963e+01 | -2.09663823e+01 1.77993743e+01 -9.30088963e+01 13 4.35191342e+01 2.49077080e+01 -1.12683067e+02 | 4.35191342e+01 2.49077080e+01 -1.12683067e+02 14 1.31899479e+00 -4.43161241e+01 8.72262050e+01 | 1.31899479e+00 -4.43161241e+01 8.72262050e+01 15 -2.38717467e+01 1.60904173e+00 1.18465758e+02 | -2.38717467e+01 1.60904173e+00 1.18465758e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFT (Configuration in file "config-Ar-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)) = 432.12088925414344 2^p V(r_1,...,r_N) = 432.1208892541415 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 -6.43400493e+01 -6.20038050e+01 8.90687300e+01 | -6.43400493e+01 -6.20038050e+01 8.90687300e+01 1 4.14811330e+01 6.07663417e+01 7.50920128e+01 | 4.14811330e+01 6.07663417e+01 7.50920128e+01 2 7.58674016e+01 -7.28287225e+01 -9.66270076e+01 | 7.58674016e+01 -7.28287225e+01 -9.66270076e+01 3 -5.30084853e+01 7.40661858e+01 -6.75337352e+01 | -5.30084853e+01 7.40661858e+01 -6.75337352e+01 4 -6.43400493e+01 -6.20038050e+01 8.90687300e+01 | -6.43400493e+01 -6.20038050e+01 8.90687300e+01 5 4.14811330e+01 6.07663417e+01 7.50920128e+01 | 4.14811330e+01 6.07663417e+01 7.50920128e+01 6 7.58674016e+01 -7.28287225e+01 -9.66270076e+01 | 7.58674016e+01 -7.28287225e+01 -9.66270076e+01 7 -5.30084853e+01 7.40661858e+01 -6.75337352e+01 | -5.30084853e+01 7.40661858e+01 -6.75337352e+01 8 -6.43400493e+01 -6.20038050e+01 8.90687300e+01 | -6.43400493e+01 -6.20038050e+01 8.90687300e+01 9 4.14811330e+01 6.07663417e+01 7.50920128e+01 | 4.14811330e+01 6.07663417e+01 7.50920128e+01 10 7.58674016e+01 -7.28287225e+01 -9.66270076e+01 | 7.58674016e+01 -7.28287225e+01 -9.66270076e+01 11 -5.30084853e+01 7.40661858e+01 -6.75337352e+01 | -5.30084853e+01 7.40661858e+01 -6.75337352e+01 12 -6.43400493e+01 -6.20038050e+01 8.90687300e+01 | -6.43400493e+01 -6.20038050e+01 8.90687300e+01 13 4.14811330e+01 6.07663417e+01 7.50920128e+01 | 4.14811330e+01 6.07663417e+01 7.50920128e+01 14 7.58674016e+01 -7.28287225e+01 -9.66270076e+01 | 7.58674016e+01 -7.28287225e+01 -9.66270076e+01 15 -5.30084853e+01 7.40661858e+01 -6.75337352e+01 | -5.30084853e+01 7.40661858e+01 -6.75337352e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = TFF (Configuration in file "config-Ar-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)) = 269.8512309542573 2^p V(r_1,...,r_N) = 269.85123095425746 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 -6.91474001e+01 -8.33684172e+01 -1.03850486e+02 | -6.91474001e+01 -8.33684172e+01 -1.03850486e+02 1 4.88829250e+01 1.65001620e+02 -1.38533168e+02 | 4.88829250e+01 1.65001620e+02 -1.38533168e+02 2 6.55353856e+01 -1.58096744e+02 1.63853053e+02 | 6.55353856e+01 -1.58096744e+02 1.63853053e+02 3 -4.52709105e+01 7.64635416e+01 7.85306013e+01 | -4.52709105e+01 7.64635416e+01 7.85306013e+01 4 -6.91474001e+01 -8.33684172e+01 -1.03850486e+02 | -6.91474001e+01 -8.33684172e+01 -1.03850486e+02 5 4.88829250e+01 1.65001620e+02 -1.38533168e+02 | 4.88829250e+01 1.65001620e+02 -1.38533168e+02 6 6.55353856e+01 -1.58096744e+02 1.63853053e+02 | 6.55353856e+01 -1.58096744e+02 1.63853053e+02 7 -4.52709105e+01 7.64635416e+01 7.85306013e+01 | -4.52709105e+01 7.64635416e+01 7.85306013e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTT (Configuration in file "config-Ar-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)) = 460.1578512278984 2^p V(r_1,...,r_N) = 460.15785122789714 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -8.05214918e+01 1.55538885e+01 1.52867186e+01 | -8.05214918e+01 1.55538885e+01 1.52867186e+01 1 8.41014961e+01 -6.44775289e+01 5.86106118e+01 | 8.41014961e+01 -6.44775289e+01 5.86106118e+01 2 9.36755029e+01 8.26764578e+01 -5.49002557e+01 | 9.36755029e+01 8.26764578e+01 -5.49002557e+01 3 -9.72555071e+01 -3.37528174e+01 -1.89970747e+01 | -9.72555071e+01 -3.37528174e+01 -1.89970747e+01 4 -8.05214918e+01 1.55538885e+01 1.52867186e+01 | -8.05214918e+01 1.55538885e+01 1.52867186e+01 5 8.41014961e+01 -6.44775289e+01 5.86106118e+01 | 8.41014961e+01 -6.44775289e+01 5.86106118e+01 6 9.36755029e+01 8.26764578e+01 -5.49002557e+01 | 9.36755029e+01 8.26764578e+01 -5.49002557e+01 7 -9.72555071e+01 -3.37528174e+01 -1.89970747e+01 | -9.72555071e+01 -3.37528174e+01 -1.89970747e+01 8 -8.05214918e+01 1.55538885e+01 1.52867186e+01 | -8.05214918e+01 1.55538885e+01 1.52867186e+01 9 8.41014961e+01 -6.44775289e+01 5.86106118e+01 | 8.41014961e+01 -6.44775289e+01 5.86106118e+01 10 9.36755029e+01 8.26764578e+01 -5.49002557e+01 | 9.36755029e+01 8.26764578e+01 -5.49002557e+01 11 -9.72555071e+01 -3.37528174e+01 -1.89970747e+01 | -9.72555071e+01 -3.37528174e+01 -1.89970747e+01 12 -8.05214918e+01 1.55538885e+01 1.52867186e+01 | -8.05214918e+01 1.55538885e+01 1.52867186e+01 13 8.41014961e+01 -6.44775289e+01 5.86106118e+01 | 8.41014961e+01 -6.44775289e+01 5.86106118e+01 14 9.36755029e+01 8.26764578e+01 -5.49002557e+01 | 9.36755029e+01 8.26764578e+01 -5.49002557e+01 15 -9.72555071e+01 -3.37528174e+01 -1.89970747e+01 | -9.72555071e+01 -3.37528174e+01 -1.89970747e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FTF (Configuration in file "config-Ar-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)) = 356.77452303176216 2^p V(r_1,...,r_N) = 356.77452303176216 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 -1.52309615e+02 9.63504442e+01 -1.37806853e+02 | -1.52309615e+02 9.63504442e+01 -1.37806853e+02 1 1.88601512e+02 -9.62840259e+01 -1.43290549e+02 | 1.88601512e+02 -9.62840259e+01 -1.43290549e+02 2 1.39116677e+02 6.46562511e+01 1.27494989e+02 | 1.39116677e+02 6.46562511e+01 1.27494989e+02 3 -1.75408575e+02 -6.47226694e+01 1.53602413e+02 | -1.75408575e+02 -6.47226694e+01 1.53602413e+02 4 -1.52309615e+02 9.63504442e+01 -1.37806853e+02 | -1.52309615e+02 9.63504442e+01 -1.37806853e+02 5 1.88601512e+02 -9.62840259e+01 -1.43290549e+02 | 1.88601512e+02 -9.62840259e+01 -1.43290549e+02 6 1.39116677e+02 6.46562511e+01 1.27494989e+02 | 1.39116677e+02 6.46562511e+01 1.27494989e+02 7 -1.75408575e+02 -6.47226694e+01 1.53602413e+02 | -1.75408575e+02 -6.47226694e+01 1.53602413e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ar, PBC = FFT (Configuration in file "config-Ar-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)) = 135.86062011201628 2^p V(r_1,...,r_N) = 135.86062011201636 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 -4.94502175e+01 -6.97169468e+01 -4.20200406e+01 | -4.94502175e+01 -6.97169468e+01 -4.20200406e+01 1 6.19800691e+01 6.02774221e+01 -5.49235105e+01 | 6.19800691e+01 6.02774221e+01 -5.49235105e+01 2 4.27895516e+01 -6.01446639e+01 4.24452563e+01 | 4.27895516e+01 -6.01446639e+01 4.24452563e+01 3 -5.53194031e+01 6.95841887e+01 5.44982947e+01 | -5.53194031e+01 6.95841887e+01 5.44982947e+01 4 -4.94502175e+01 -6.97169468e+01 -4.20200406e+01 | -4.94502175e+01 -6.97169468e+01 -4.20200406e+01 5 6.19800691e+01 6.02774221e+01 -5.49235105e+01 | 6.19800691e+01 6.02774221e+01 -5.49235105e+01 6 4.27895516e+01 -6.01446639e+01 4.24452563e+01 | 4.27895516e+01 -6.01446639e+01 4.24452563e+01 7 -5.53194031e+01 6.95841887e+01 5.44982947e+01 | -5.53194031e+01 6.95841887e+01 5.44982947e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TTT (Configuration in file "config-Ne-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)) = 82.83862898113134 2^p V(r_1,...,r_N) = 82.83862898112906 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 -1.00978523e+01 8.12706339e+00 3.99790946e+00 | -1.00978523e+01 8.12706339e+00 3.99790946e+00 1 5.64745563e+00 -7.18407555e+00 4.49184327e+00 | 5.64745563e+00 -7.18407555e+00 4.49184327e+00 2 4.78667116e-01 9.92720796e+00 -8.68663601e+00 | 4.78667116e-01 9.92720796e+00 -8.68663601e+00 3 3.97172957e+00 -1.08701958e+01 1.96883278e-01 | 3.97172957e+00 -1.08701958e+01 1.96883278e-01 4 -1.00978523e+01 8.12706339e+00 3.99790946e+00 | -1.00978523e+01 8.12706339e+00 3.99790946e+00 5 5.64745563e+00 -7.18407555e+00 4.49184327e+00 | 5.64745563e+00 -7.18407555e+00 4.49184327e+00 6 4.78667116e-01 9.92720796e+00 -8.68663601e+00 | 4.78667116e-01 9.92720796e+00 -8.68663601e+00 7 3.97172957e+00 -1.08701958e+01 1.96883278e-01 | 3.97172957e+00 -1.08701958e+01 1.96883278e-01 8 -1.00978523e+01 8.12706339e+00 3.99790946e+00 | -1.00978523e+01 8.12706339e+00 3.99790946e+00 9 5.64745563e+00 -7.18407555e+00 4.49184327e+00 | 5.64745563e+00 -7.18407555e+00 4.49184327e+00 10 4.78667116e-01 9.92720796e+00 -8.68663601e+00 | 4.78667116e-01 9.92720796e+00 -8.68663601e+00 11 3.97172957e+00 -1.08701958e+01 1.96883278e-01 | 3.97172957e+00 -1.08701958e+01 1.96883278e-01 12 -1.00978523e+01 8.12706339e+00 3.99790946e+00 | -1.00978523e+01 8.12706339e+00 3.99790946e+00 13 5.64745563e+00 -7.18407555e+00 4.49184327e+00 | 5.64745563e+00 -7.18407555e+00 4.49184327e+00 14 4.78667116e-01 9.92720796e+00 -8.68663601e+00 | 4.78667116e-01 9.92720796e+00 -8.68663601e+00 15 3.97172957e+00 -1.08701958e+01 1.96883278e-01 | 3.97172957e+00 -1.08701958e+01 1.96883278e-01 16 -1.00978523e+01 8.12706339e+00 3.99790946e+00 | -1.00978523e+01 8.12706339e+00 3.99790946e+00 17 5.64745563e+00 -7.18407555e+00 4.49184327e+00 | 5.64745563e+00 -7.18407555e+00 4.49184327e+00 18 4.78667116e-01 9.92720796e+00 -8.68663601e+00 | 4.78667116e-01 9.92720796e+00 -8.68663601e+00 19 3.97172957e+00 -1.08701958e+01 1.96883278e-01 | 3.97172957e+00 -1.08701958e+01 1.96883278e-01 20 -1.00978523e+01 8.12706339e+00 3.99790946e+00 | -1.00978523e+01 8.12706339e+00 3.99790946e+00 21 5.64745563e+00 -7.18407555e+00 4.49184327e+00 | 5.64745563e+00 -7.18407555e+00 4.49184327e+00 22 4.78667116e-01 9.92720796e+00 -8.68663601e+00 | 4.78667116e-01 9.92720796e+00 -8.68663601e+00 23 3.97172957e+00 -1.08701958e+01 1.96883278e-01 | 3.97172957e+00 -1.08701958e+01 1.96883278e-01 24 -1.00978523e+01 8.12706339e+00 3.99790946e+00 | -1.00978523e+01 8.12706339e+00 3.99790946e+00 25 5.64745563e+00 -7.18407555e+00 4.49184327e+00 | 5.64745563e+00 -7.18407555e+00 4.49184327e+00 26 4.78667116e-01 9.92720796e+00 -8.68663601e+00 | 4.78667116e-01 9.92720796e+00 -8.68663601e+00 27 3.97172957e+00 -1.08701958e+01 1.96883278e-01 | 3.97172957e+00 -1.08701958e+01 1.96883278e-01 28 -1.00978523e+01 8.12706339e+00 3.99790946e+00 | -1.00978523e+01 8.12706339e+00 3.99790946e+00 29 5.64745563e+00 -7.18407555e+00 4.49184327e+00 | 5.64745563e+00 -7.18407555e+00 4.49184327e+00 30 4.78667116e-01 9.92720796e+00 -8.68663601e+00 | 4.78667116e-01 9.92720796e+00 -8.68663601e+00 31 3.97172957e+00 -1.08701958e+01 1.96883278e-01 | 3.97172957e+00 -1.08701958e+01 1.96883278e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TTF (Configuration in file "config-Ne-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)) = 47.80089112102479 2^p V(r_1,...,r_N) = 47.8008911210248 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 8.45547289e+00 -8.21065110e+00 -8.06823731e+00 | 8.45547289e+00 -8.21065110e+00 -8.06823731e+00 1 -9.76370726e+00 1.36671842e+01 -1.17079958e+01 | -9.76370726e+00 1.36671842e+01 -1.17079958e+01 2 6.58769702e+00 -1.00753141e+01 1.14185777e+01 | 6.58769702e+00 -1.00753141e+01 1.14185777e+01 3 -5.27946265e+00 4.61878104e+00 8.35765536e+00 | -5.27946265e+00 4.61878104e+00 8.35765536e+00 4 8.45547289e+00 -8.21065110e+00 -8.06823731e+00 | 8.45547289e+00 -8.21065110e+00 -8.06823731e+00 5 -9.76370726e+00 1.36671842e+01 -1.17079958e+01 | -9.76370726e+00 1.36671842e+01 -1.17079958e+01 6 6.58769702e+00 -1.00753141e+01 1.14185777e+01 | 6.58769702e+00 -1.00753141e+01 1.14185777e+01 7 -5.27946265e+00 4.61878104e+00 8.35765536e+00 | -5.27946265e+00 4.61878104e+00 8.35765536e+00 8 8.45547289e+00 -8.21065110e+00 -8.06823731e+00 | 8.45547289e+00 -8.21065110e+00 -8.06823731e+00 9 -9.76370726e+00 1.36671842e+01 -1.17079958e+01 | -9.76370726e+00 1.36671842e+01 -1.17079958e+01 10 6.58769702e+00 -1.00753141e+01 1.14185777e+01 | 6.58769702e+00 -1.00753141e+01 1.14185777e+01 11 -5.27946265e+00 4.61878104e+00 8.35765536e+00 | -5.27946265e+00 4.61878104e+00 8.35765536e+00 12 8.45547289e+00 -8.21065110e+00 -8.06823731e+00 | 8.45547289e+00 -8.21065110e+00 -8.06823731e+00 13 -9.76370726e+00 1.36671842e+01 -1.17079958e+01 | -9.76370726e+00 1.36671842e+01 -1.17079958e+01 14 6.58769702e+00 -1.00753141e+01 1.14185777e+01 | 6.58769702e+00 -1.00753141e+01 1.14185777e+01 15 -5.27946265e+00 4.61878104e+00 8.35765536e+00 | -5.27946265e+00 4.61878104e+00 8.35765536e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TFT (Configuration in file "config-Ne-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)) = 55.510527068017424 2^p V(r_1,...,r_N) = 55.51052706801738 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 1.96637900e+01 -1.34852765e+01 2.24321165e+01 | 1.96637900e+01 -1.34852765e+01 2.24321165e+01 1 3.43345675e+00 1.13538804e+01 1.42930938e+01 | 3.43345675e+00 1.13538804e+01 1.42930938e+01 2 -1.48787225e+01 -8.83641168e+00 -2.09468985e+01 | -1.48787225e+01 -8.83641168e+00 -2.09468985e+01 3 -8.21852429e+00 1.09678078e+01 -1.57783118e+01 | -8.21852429e+00 1.09678078e+01 -1.57783118e+01 4 1.96637900e+01 -1.34852765e+01 2.24321165e+01 | 1.96637900e+01 -1.34852765e+01 2.24321165e+01 5 3.43345675e+00 1.13538804e+01 1.42930938e+01 | 3.43345675e+00 1.13538804e+01 1.42930938e+01 6 -1.48787225e+01 -8.83641168e+00 -2.09468985e+01 | -1.48787225e+01 -8.83641168e+00 -2.09468985e+01 7 -8.21852429e+00 1.09678078e+01 -1.57783118e+01 | -8.21852429e+00 1.09678078e+01 -1.57783118e+01 8 1.96637900e+01 -1.34852765e+01 2.24321165e+01 | 1.96637900e+01 -1.34852765e+01 2.24321165e+01 9 3.43345675e+00 1.13538804e+01 1.42930938e+01 | 3.43345675e+00 1.13538804e+01 1.42930938e+01 10 -1.48787225e+01 -8.83641168e+00 -2.09468985e+01 | -1.48787225e+01 -8.83641168e+00 -2.09468985e+01 11 -8.21852429e+00 1.09678078e+01 -1.57783118e+01 | -8.21852429e+00 1.09678078e+01 -1.57783118e+01 12 1.96637900e+01 -1.34852765e+01 2.24321165e+01 | 1.96637900e+01 -1.34852765e+01 2.24321165e+01 13 3.43345675e+00 1.13538804e+01 1.42930938e+01 | 3.43345675e+00 1.13538804e+01 1.42930938e+01 14 -1.48787225e+01 -8.83641168e+00 -2.09468985e+01 | -1.48787225e+01 -8.83641168e+00 -2.09468985e+01 15 -8.21852429e+00 1.09678078e+01 -1.57783118e+01 | -8.21852429e+00 1.09678078e+01 -1.57783118e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = TFF (Configuration in file "config-Ne-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)) = 18.46001956249201 2^p V(r_1,...,r_N) = 18.46001956249202 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 6.03693046e+00 -1.48765775e+01 -1.22513850e+01 | 6.03693046e+00 -1.48765775e+01 -1.22513850e+01 1 -7.91248492e-01 9.72373301e+00 -1.07543471e+01 | -7.91248492e-01 9.72373301e+00 -1.07543471e+01 2 -1.17207620e+00 -8.35125057e+00 1.07686055e+01 | -1.17207620e+00 -8.35125057e+00 1.07686055e+01 3 -4.07360577e+00 1.35040951e+01 1.22371266e+01 | -4.07360577e+00 1.35040951e+01 1.22371266e+01 4 6.03693046e+00 -1.48765775e+01 -1.22513850e+01 | 6.03693046e+00 -1.48765775e+01 -1.22513850e+01 5 -7.91248492e-01 9.72373301e+00 -1.07543471e+01 | -7.91248492e-01 9.72373301e+00 -1.07543471e+01 6 -1.17207620e+00 -8.35125057e+00 1.07686055e+01 | -1.17207620e+00 -8.35125057e+00 1.07686055e+01 7 -4.07360577e+00 1.35040951e+01 1.22371266e+01 | -4.07360577e+00 1.35040951e+01 1.22371266e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FTT (Configuration in file "config-Ne-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)) = 42.31053609912348 2^p V(r_1,...,r_N) = 42.31053609912345 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 -6.34373412e+00 -2.51019793e+01 -2.65098644e+01 | -6.34373412e+00 -2.51019793e+01 -2.65098644e+01 1 4.09629261e+00 4.83067329e+00 -4.87573455e+00 | 4.09629261e+00 4.83067329e+00 -4.87573455e+00 2 6.89581047e+00 -5.62946984e+00 5.71726525e+00 | 6.89581047e+00 -5.62946984e+00 5.71726525e+00 3 -4.64836897e+00 2.59007758e+01 2.56683337e+01 | -4.64836897e+00 2.59007758e+01 2.56683337e+01 4 -6.34373412e+00 -2.51019793e+01 -2.65098644e+01 | -6.34373412e+00 -2.51019793e+01 -2.65098644e+01 5 4.09629261e+00 4.83067329e+00 -4.87573455e+00 | 4.09629261e+00 4.83067329e+00 -4.87573455e+00 6 6.89581047e+00 -5.62946984e+00 5.71726525e+00 | 6.89581047e+00 -5.62946984e+00 5.71726525e+00 7 -4.64836897e+00 2.59007758e+01 2.56683337e+01 | -4.64836897e+00 2.59007758e+01 2.56683337e+01 8 -6.34373412e+00 -2.51019793e+01 -2.65098644e+01 | -6.34373412e+00 -2.51019793e+01 -2.65098644e+01 9 4.09629261e+00 4.83067329e+00 -4.87573455e+00 | 4.09629261e+00 4.83067329e+00 -4.87573455e+00 10 6.89581047e+00 -5.62946984e+00 5.71726525e+00 | 6.89581047e+00 -5.62946984e+00 5.71726525e+00 11 -4.64836897e+00 2.59007758e+01 2.56683337e+01 | -4.64836897e+00 2.59007758e+01 2.56683337e+01 12 -6.34373412e+00 -2.51019793e+01 -2.65098644e+01 | -6.34373412e+00 -2.51019793e+01 -2.65098644e+01 13 4.09629261e+00 4.83067329e+00 -4.87573455e+00 | 4.09629261e+00 4.83067329e+00 -4.87573455e+00 14 6.89581047e+00 -5.62946984e+00 5.71726525e+00 | 6.89581047e+00 -5.62946984e+00 5.71726525e+00 15 -4.64836897e+00 2.59007758e+01 2.56683337e+01 | -4.64836897e+00 2.59007758e+01 2.56683337e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FTF (Configuration in file "config-Ne-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)) = 20.03154381172513 2^p V(r_1,...,r_N) = 20.031543811725122 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 -1.22547304e+01 -6.26630690e+00 -8.95472226e+00 | -1.22547304e+01 -6.26630690e+00 -8.95472226e+00 1 1.63090211e+01 1.08791381e+01 -1.31488795e+01 | 1.63090211e+01 1.08791381e+01 -1.31488795e+01 2 8.77332532e+00 -6.42274801e+00 1.28666164e+01 | 8.77332532e+00 -6.42274801e+00 1.28666164e+01 3 -1.28276160e+01 1.80991680e+00 9.23698530e+00 | -1.28276160e+01 1.80991680e+00 9.23698530e+00 4 -1.22547304e+01 -6.26630690e+00 -8.95472226e+00 | -1.22547304e+01 -6.26630690e+00 -8.95472226e+00 5 1.63090211e+01 1.08791381e+01 -1.31488795e+01 | 1.63090211e+01 1.08791381e+01 -1.31488795e+01 6 8.77332532e+00 -6.42274801e+00 1.28666164e+01 | 8.77332532e+00 -6.42274801e+00 1.28666164e+01 7 -1.28276160e+01 1.80991680e+00 9.23698530e+00 | -1.28276160e+01 1.80991680e+00 9.23698530e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ne, PBC = FFT (Configuration in file "config-Ne-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)) = 13.697944793333294 2^p V(r_1,...,r_N) = 13.697944793333294 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 -5.26885456e+00 -1.16521898e+01 5.43562279e+00 | -5.26885456e+00 -1.16521898e+01 5.43562279e+00 1 1.02768052e+01 7.75310142e+00 5.46510944e+00 | 1.02768052e+01 7.75310142e+00 5.46510944e+00 2 6.10306801e+00 -5.03301104e+00 -3.89254224e-01 | 6.10306801e+00 -5.03301104e+00 -3.89254224e-01 3 -1.11110186e+01 8.93209937e+00 -1.05114780e+01 | -1.11110186e+01 8.93209937e+00 -1.05114780e+01 4 -5.26885456e+00 -1.16521898e+01 5.43562279e+00 | -5.26885456e+00 -1.16521898e+01 5.43562279e+00 5 1.02768052e+01 7.75310142e+00 5.46510944e+00 | 1.02768052e+01 7.75310142e+00 5.46510944e+00 6 6.10306801e+00 -5.03301104e+00 -3.89254224e-01 | 6.10306801e+00 -5.03301104e+00 -3.89254224e-01 7 -1.11110186e+01 8.93209937e+00 -1.05114780e+01 | -1.11110186e+01 8.93209937e+00 -1.05114780e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ar Ne, PBC = TTT (Configuration in file "config-ArNe-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)) = 683.9497466370939 2^p V(r_1,...,r_N) = 683.9497466370951 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 -6.61091946e+01 1.33473433e+02 -3.62173396e+01 | -6.61091946e+01 1.33473433e+02 -3.62173396e+01 1 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 | 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 2 3.08214474e+01 1.75651279e+01 -1.15578085e+01 | 3.08214474e+01 1.75651279e+01 -1.15578085e+01 3 -4.15706331e+01 -7.11164457e+01 7.07181727e+01 | -4.15706331e+01 -7.11164457e+01 7.07181727e+01 4 -6.61091946e+01 1.33473433e+02 -3.62173396e+01 | -6.61091946e+01 1.33473433e+02 -3.62173396e+01 5 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 | 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 6 3.08214474e+01 1.75651279e+01 -1.15578085e+01 | 3.08214474e+01 1.75651279e+01 -1.15578085e+01 7 -4.15706331e+01 -7.11164457e+01 7.07181727e+01 | -4.15706331e+01 -7.11164457e+01 7.07181727e+01 8 -6.61091946e+01 1.33473433e+02 -3.62173396e+01 | -6.61091946e+01 1.33473433e+02 -3.62173396e+01 9 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 | 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 10 3.08214474e+01 1.75651279e+01 -1.15578085e+01 | 3.08214474e+01 1.75651279e+01 -1.15578085e+01 11 -4.15706331e+01 -7.11164457e+01 7.07181727e+01 | -4.15706331e+01 -7.11164457e+01 7.07181727e+01 12 -6.61091946e+01 1.33473433e+02 -3.62173396e+01 | -6.61091946e+01 1.33473433e+02 -3.62173396e+01 13 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 | 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 14 3.08214474e+01 1.75651279e+01 -1.15578085e+01 | 3.08214474e+01 1.75651279e+01 -1.15578085e+01 15 -4.15706331e+01 -7.11164457e+01 7.07181727e+01 | -4.15706331e+01 -7.11164457e+01 7.07181727e+01 16 -6.61091946e+01 1.33473433e+02 -3.62173396e+01 | -6.61091946e+01 1.33473433e+02 -3.62173396e+01 17 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 | 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 18 3.08214474e+01 1.75651279e+01 -1.15578085e+01 | 3.08214474e+01 1.75651279e+01 -1.15578085e+01 19 -4.15706331e+01 -7.11164457e+01 7.07181727e+01 | -4.15706331e+01 -7.11164457e+01 7.07181727e+01 20 -6.61091946e+01 1.33473433e+02 -3.62173396e+01 | -6.61091946e+01 1.33473433e+02 -3.62173396e+01 21 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 | 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 22 3.08214474e+01 1.75651279e+01 -1.15578085e+01 | 3.08214474e+01 1.75651279e+01 -1.15578085e+01 23 -4.15706331e+01 -7.11164457e+01 7.07181727e+01 | -4.15706331e+01 -7.11164457e+01 7.07181727e+01 24 -6.61091946e+01 1.33473433e+02 -3.62173396e+01 | -6.61091946e+01 1.33473433e+02 -3.62173396e+01 25 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 | 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 26 3.08214474e+01 1.75651279e+01 -1.15578085e+01 | 3.08214474e+01 1.75651279e+01 -1.15578085e+01 27 -4.15706331e+01 -7.11164457e+01 7.07181727e+01 | -4.15706331e+01 -7.11164457e+01 7.07181727e+01 28 -6.61091946e+01 1.33473433e+02 -3.62173396e+01 | -6.61091946e+01 1.33473433e+02 -3.62173396e+01 29 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 | 7.68583803e+01 -7.99221148e+01 -2.29430246e+01 30 3.08214474e+01 1.75651279e+01 -1.15578085e+01 | 3.08214474e+01 1.75651279e+01 -1.15578085e+01 31 -4.15706331e+01 -7.11164457e+01 7.07181727e+01 | -4.15706331e+01 -7.11164457e+01 7.07181727e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ar Ne, PBC = TTF (Configuration in file "config-ArNe-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)) = 169.9240519441787 2^p V(r_1,...,r_N) = 169.92405194417856 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 -4.77395846e+01 -4.98501974e+01 -6.13661322e+01 | -4.77395846e+01 -4.98501974e+01 -6.13661322e+01 1 4.27642231e+01 3.50185605e+01 -1.44742453e+01 | 4.27642231e+01 3.50185605e+01 -1.44742453e+01 2 2.35920521e+01 -8.45891223e+00 1.88370283e+01 | 2.35920521e+01 -8.45891223e+00 1.88370283e+01 3 -1.86166906e+01 2.32905491e+01 5.70033492e+01 | -1.86166906e+01 2.32905491e+01 5.70033492e+01 4 -4.77395846e+01 -4.98501974e+01 -6.13661322e+01 | -4.77395846e+01 -4.98501974e+01 -6.13661322e+01 5 4.27642231e+01 3.50185605e+01 -1.44742453e+01 | 4.27642231e+01 3.50185605e+01 -1.44742453e+01 6 2.35920521e+01 -8.45891223e+00 1.88370283e+01 | 2.35920521e+01 -8.45891223e+00 1.88370283e+01 7 -1.86166906e+01 2.32905491e+01 5.70033492e+01 | -1.86166906e+01 2.32905491e+01 5.70033492e+01 8 -4.77395846e+01 -4.98501974e+01 -6.13661322e+01 | -4.77395846e+01 -4.98501974e+01 -6.13661322e+01 9 4.27642231e+01 3.50185605e+01 -1.44742453e+01 | 4.27642231e+01 3.50185605e+01 -1.44742453e+01 10 2.35920521e+01 -8.45891223e+00 1.88370283e+01 | 2.35920521e+01 -8.45891223e+00 1.88370283e+01 11 -1.86166906e+01 2.32905491e+01 5.70033492e+01 | -1.86166906e+01 2.32905491e+01 5.70033492e+01 12 -4.77395846e+01 -4.98501974e+01 -6.13661322e+01 | -4.77395846e+01 -4.98501974e+01 -6.13661322e+01 13 4.27642231e+01 3.50185605e+01 -1.44742453e+01 | 4.27642231e+01 3.50185605e+01 -1.44742453e+01 14 2.35920521e+01 -8.45891223e+00 1.88370283e+01 | 2.35920521e+01 -8.45891223e+00 1.88370283e+01 15 -1.86166906e+01 2.32905491e+01 5.70033492e+01 | -1.86166906e+01 2.32905491e+01 5.70033492e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ar Ne, PBC = TFT (Configuration in file "config-ArNe-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)) = 177.47958161676894 2^p V(r_1,...,r_N) = 177.4795816167692 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 -9.37306475e+00 -2.90134229e+01 2.47640141e+00 | -9.37306475e+00 -2.90134229e+01 2.47640141e+00 1 3.15677785e+01 3.02902272e+01 -2.63272059e+01 | 3.15677785e+01 3.02902272e+01 -2.63272059e+01 2 2.74750156e+01 -4.02498881e+01 2.57441367e+00 | 2.74750156e+01 -4.02498881e+01 2.57441367e+00 3 -4.96697294e+01 3.89730838e+01 2.12763908e+01 | -4.96697294e+01 3.89730838e+01 2.12763908e+01 4 -9.37306475e+00 -2.90134229e+01 2.47640141e+00 | -9.37306475e+00 -2.90134229e+01 2.47640141e+00 5 3.15677785e+01 3.02902272e+01 -2.63272059e+01 | 3.15677785e+01 3.02902272e+01 -2.63272059e+01 6 2.74750156e+01 -4.02498881e+01 2.57441367e+00 | 2.74750156e+01 -4.02498881e+01 2.57441367e+00 7 -4.96697294e+01 3.89730838e+01 2.12763908e+01 | -4.96697294e+01 3.89730838e+01 2.12763908e+01 8 -9.37306475e+00 -2.90134229e+01 2.47640141e+00 | -9.37306475e+00 -2.90134229e+01 2.47640141e+00 9 3.15677785e+01 3.02902272e+01 -2.63272059e+01 | 3.15677785e+01 3.02902272e+01 -2.63272059e+01 10 2.74750156e+01 -4.02498881e+01 2.57441367e+00 | 2.74750156e+01 -4.02498881e+01 2.57441367e+00 11 -4.96697294e+01 3.89730838e+01 2.12763908e+01 | -4.96697294e+01 3.89730838e+01 2.12763908e+01 12 -9.37306475e+00 -2.90134229e+01 2.47640141e+00 | -9.37306475e+00 -2.90134229e+01 2.47640141e+00 13 3.15677785e+01 3.02902272e+01 -2.63272059e+01 | 3.15677785e+01 3.02902272e+01 -2.63272059e+01 14 2.74750156e+01 -4.02498881e+01 2.57441367e+00 | 2.74750156e+01 -4.02498881e+01 2.57441367e+00 15 -4.96697294e+01 3.89730838e+01 2.12763908e+01 | -4.96697294e+01 3.89730838e+01 2.12763908e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ar Ne, PBC = TFF (Configuration in file "config-ArNe-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)) = 45.965624908084 2^p V(r_1,...,r_N) = 45.96562490808397 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 -1.85639174e+01 -2.54668015e+01 -9.56483111e+00 | -1.85639174e+01 -2.54668015e+01 -9.56483111e+00 1 2.26974454e+01 3.98326246e+01 -2.94709524e+01 | 2.26974454e+01 3.98326246e+01 -2.94709524e+01 2 6.05888013e+00 -2.77061178e+01 2.39307826e+01 | 6.05888013e+00 -2.77061178e+01 2.39307826e+01 3 -1.01924081e+01 1.33402947e+01 1.51050009e+01 | -1.01924081e+01 1.33402947e+01 1.51050009e+01 4 -1.85639174e+01 -2.54668015e+01 -9.56483111e+00 | -1.85639174e+01 -2.54668015e+01 -9.56483111e+00 5 2.26974454e+01 3.98326246e+01 -2.94709524e+01 | 2.26974454e+01 3.98326246e+01 -2.94709524e+01 6 6.05888013e+00 -2.77061178e+01 2.39307826e+01 | 6.05888013e+00 -2.77061178e+01 2.39307826e+01 7 -1.01924081e+01 1.33402947e+01 1.51050009e+01 | -1.01924081e+01 1.33402947e+01 1.51050009e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ar Ne, PBC = FTT (Configuration in file "config-ArNe-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)) = 166.70135518595058 2^p V(r_1,...,r_N) = 166.70135518595043 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 -3.81315404e+01 1.68572162e+01 -8.18356748e-01 | -3.81315404e+01 1.68572162e+01 -8.18356748e-01 1 4.62884424e+01 -2.61020663e+01 -1.60261683e+00 | 4.62884424e+01 -2.61020663e+01 -1.60261683e+00 2 2.71146509e+01 8.50860004e+00 -1.11660212e+01 | 2.71146509e+01 8.50860004e+00 -1.11660212e+01 3 -3.52715528e+01 7.36250058e-01 1.35869948e+01 | -3.52715528e+01 7.36250058e-01 1.35869948e+01 4 -3.81315404e+01 1.68572162e+01 -8.18356748e-01 | -3.81315404e+01 1.68572162e+01 -8.18356748e-01 5 4.62884424e+01 -2.61020663e+01 -1.60261683e+00 | 4.62884424e+01 -2.61020663e+01 -1.60261683e+00 6 2.71146509e+01 8.50860004e+00 -1.11660212e+01 | 2.71146509e+01 8.50860004e+00 -1.11660212e+01 7 -3.52715528e+01 7.36250058e-01 1.35869948e+01 | -3.52715528e+01 7.36250058e-01 1.35869948e+01 8 -3.81315404e+01 1.68572162e+01 -8.18356748e-01 | -3.81315404e+01 1.68572162e+01 -8.18356748e-01 9 4.62884424e+01 -2.61020663e+01 -1.60261683e+00 | 4.62884424e+01 -2.61020663e+01 -1.60261683e+00 10 2.71146509e+01 8.50860004e+00 -1.11660212e+01 | 2.71146509e+01 8.50860004e+00 -1.11660212e+01 11 -3.52715528e+01 7.36250058e-01 1.35869948e+01 | -3.52715528e+01 7.36250058e-01 1.35869948e+01 12 -3.81315404e+01 1.68572162e+01 -8.18356748e-01 | -3.81315404e+01 1.68572162e+01 -8.18356748e-01 13 4.62884424e+01 -2.61020663e+01 -1.60261683e+00 | 4.62884424e+01 -2.61020663e+01 -1.60261683e+00 14 2.71146509e+01 8.50860004e+00 -1.11660212e+01 | 2.71146509e+01 8.50860004e+00 -1.11660212e+01 15 -3.52715528e+01 7.36250058e-01 1.35869948e+01 | -3.52715528e+01 7.36250058e-01 1.35869948e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ar Ne, PBC = FTF (Configuration in file "config-ArNe-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)) = 101.89987038902574 2^p V(r_1,...,r_N) = 101.89987038902578 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 -2.06128704e+01 -2.70261668e+01 -2.83624577e+01 | -2.06128704e+01 -2.70261668e+01 -2.83624577e+01 1 7.03459829e+01 1.35105468e+01 -6.86947362e+01 | 7.03459829e+01 1.35105468e+01 -6.86947362e+01 2 4.31614922e+01 -4.04272713e+01 2.43427473e+01 | 4.31614922e+01 -4.04272713e+01 2.43427473e+01 3 -9.28946047e+01 5.39428913e+01 7.27144466e+01 | -9.28946047e+01 5.39428913e+01 7.27144466e+01 4 -2.06128704e+01 -2.70261668e+01 -2.83624577e+01 | -2.06128704e+01 -2.70261668e+01 -2.83624577e+01 5 7.03459829e+01 1.35105468e+01 -6.86947362e+01 | 7.03459829e+01 1.35105468e+01 -6.86947362e+01 6 4.31614922e+01 -4.04272713e+01 2.43427473e+01 | 4.31614922e+01 -4.04272713e+01 2.43427473e+01 7 -9.28946047e+01 5.39428913e+01 7.27144466e+01 | -9.28946047e+01 5.39428913e+01 7.27144466e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ar Ne, PBC = FFT (Configuration in file "config-ArNe-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)) = 44.82521165582563 2^p V(r_1,...,r_N) = 44.825211655825605 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 -2.76172923e+01 -2.83254906e+01 -1.17001683e+01 | -2.76172923e+01 -2.83254906e+01 -1.17001683e+01 1 1.85984428e+01 1.23952191e+01 -4.51527335e+00 | 1.85984428e+01 1.23952191e+01 -4.51527335e+00 2 2.68364042e+01 -1.59407666e+01 1.42889183e+01 | 2.68364042e+01 -1.59407666e+01 1.42889183e+01 3 -1.78175547e+01 3.18710381e+01 1.92652337e+00 | -1.78175547e+01 3.18710381e+01 1.92652337e+00 4 -2.76172923e+01 -2.83254906e+01 -1.17001683e+01 | -2.76172923e+01 -2.83254906e+01 -1.17001683e+01 5 1.85984428e+01 1.23952191e+01 -4.51527335e+00 | 1.85984428e+01 1.23952191e+01 -4.51527335e+00 6 2.68364042e+01 -1.59407666e+01 1.42889183e+01 | 2.68364042e+01 -1.59407666e+01 1.42889183e+01 7 -1.78175547e+01 3.18710381e+01 1.92652337e+00 | -1.78175547e+01 3.18710381e+01 1.92652337e+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.