!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_KimJungLee_2012_LiMg__MO_427397414195_000 Supported species : Li Mg random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTT (Configuration in file "config-Li-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)) = 7.455190868243539 2^p V(r_1,...,r_N) = 7.455190868243518 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 1.48137746e+00 -1.31260153e+00 4.37998076e-01 | 1.48137746e+00 -1.31260153e+00 4.37998076e-01 1 -1.95189088e+00 1.25724014e+00 1.32815362e-02 | -1.95189088e+00 1.25724014e+00 1.32815362e-02 2 -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 | -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 3 1.09580883e+00 7.77915625e-01 3.81482263e-01 | 1.09580883e+00 7.77915625e-01 3.81482263e-01 4 1.48137746e+00 -1.31260153e+00 4.37998076e-01 | 1.48137746e+00 -1.31260153e+00 4.37998076e-01 5 -1.95189088e+00 1.25724014e+00 1.32815362e-02 | -1.95189088e+00 1.25724014e+00 1.32815362e-02 6 -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 | -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 7 1.09580883e+00 7.77915625e-01 3.81482263e-01 | 1.09580883e+00 7.77915625e-01 3.81482263e-01 8 1.48137746e+00 -1.31260153e+00 4.37998076e-01 | 1.48137746e+00 -1.31260153e+00 4.37998076e-01 9 -1.95189088e+00 1.25724014e+00 1.32815362e-02 | -1.95189088e+00 1.25724014e+00 1.32815362e-02 10 -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 | -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 11 1.09580883e+00 7.77915625e-01 3.81482263e-01 | 1.09580883e+00 7.77915625e-01 3.81482263e-01 12 1.48137746e+00 -1.31260153e+00 4.37998076e-01 | 1.48137746e+00 -1.31260153e+00 4.37998076e-01 13 -1.95189088e+00 1.25724014e+00 1.32815362e-02 | -1.95189088e+00 1.25724014e+00 1.32815362e-02 14 -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 | -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 15 1.09580883e+00 7.77915625e-01 3.81482263e-01 | 1.09580883e+00 7.77915625e-01 3.81482263e-01 16 1.48137746e+00 -1.31260153e+00 4.37998076e-01 | 1.48137746e+00 -1.31260153e+00 4.37998076e-01 17 -1.95189088e+00 1.25724014e+00 1.32815362e-02 | -1.95189088e+00 1.25724014e+00 1.32815362e-02 18 -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 | -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 19 1.09580883e+00 7.77915625e-01 3.81482263e-01 | 1.09580883e+00 7.77915625e-01 3.81482263e-01 20 1.48137746e+00 -1.31260153e+00 4.37998076e-01 | 1.48137746e+00 -1.31260153e+00 4.37998076e-01 21 -1.95189088e+00 1.25724014e+00 1.32815362e-02 | -1.95189088e+00 1.25724014e+00 1.32815362e-02 22 -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 | -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 23 1.09580883e+00 7.77915625e-01 3.81482263e-01 | 1.09580883e+00 7.77915625e-01 3.81482263e-01 24 1.48137746e+00 -1.31260153e+00 4.37998076e-01 | 1.48137746e+00 -1.31260153e+00 4.37998076e-01 25 -1.95189088e+00 1.25724014e+00 1.32815362e-02 | -1.95189088e+00 1.25724014e+00 1.32815362e-02 26 -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 | -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 27 1.09580883e+00 7.77915625e-01 3.81482263e-01 | 1.09580883e+00 7.77915625e-01 3.81482263e-01 28 1.48137746e+00 -1.31260153e+00 4.37998076e-01 | 1.48137746e+00 -1.31260153e+00 4.37998076e-01 29 -1.95189088e+00 1.25724014e+00 1.32815362e-02 | -1.95189088e+00 1.25724014e+00 1.32815362e-02 30 -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 | -6.25295417e-01 -7.22554236e-01 -8.32761875e-01 31 1.09580883e+00 7.77915625e-01 3.81482263e-01 | 1.09580883e+00 7.77915625e-01 3.81482263e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TTF (Configuration in file "config-Li-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)) = 4.402949536045911 2^p V(r_1,...,r_N) = 4.402949536045888 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 1.29091319e+00 3.11465316e+00 -3.59362452e+00 | 1.29091319e+00 3.11465316e+00 -3.59362452e+00 1 -1.37355025e+00 -3.24044244e+00 -4.66279427e+00 | -1.37355025e+00 -3.24044244e+00 -4.66279427e+00 2 -2.04645533e+00 -1.30788616e+00 2.95373526e+00 | -2.04645533e+00 -1.30788616e+00 2.95373526e+00 3 2.12909239e+00 1.43367544e+00 5.30268353e+00 | 2.12909239e+00 1.43367544e+00 5.30268353e+00 4 1.29091319e+00 3.11465316e+00 -3.59362452e+00 | 1.29091319e+00 3.11465316e+00 -3.59362452e+00 5 -1.37355025e+00 -3.24044244e+00 -4.66279427e+00 | -1.37355025e+00 -3.24044244e+00 -4.66279427e+00 6 -2.04645533e+00 -1.30788616e+00 2.95373526e+00 | -2.04645533e+00 -1.30788616e+00 2.95373526e+00 7 2.12909239e+00 1.43367544e+00 5.30268353e+00 | 2.12909239e+00 1.43367544e+00 5.30268353e+00 8 1.29091319e+00 3.11465316e+00 -3.59362452e+00 | 1.29091319e+00 3.11465316e+00 -3.59362452e+00 9 -1.37355025e+00 -3.24044244e+00 -4.66279427e+00 | -1.37355025e+00 -3.24044244e+00 -4.66279427e+00 10 -2.04645533e+00 -1.30788616e+00 2.95373526e+00 | -2.04645533e+00 -1.30788616e+00 2.95373526e+00 11 2.12909239e+00 1.43367544e+00 5.30268353e+00 | 2.12909239e+00 1.43367544e+00 5.30268353e+00 12 1.29091319e+00 3.11465316e+00 -3.59362452e+00 | 1.29091319e+00 3.11465316e+00 -3.59362452e+00 13 -1.37355025e+00 -3.24044244e+00 -4.66279427e+00 | -1.37355025e+00 -3.24044244e+00 -4.66279427e+00 14 -2.04645533e+00 -1.30788616e+00 2.95373526e+00 | -2.04645533e+00 -1.30788616e+00 2.95373526e+00 15 2.12909239e+00 1.43367544e+00 5.30268353e+00 | 2.12909239e+00 1.43367544e+00 5.30268353e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFT (Configuration in file "config-Li-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)) = 6.682326275374284 2^p V(r_1,...,r_N) = 6.682326275374227 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 1.88977586e+00 -5.57728589e+00 -1.67971979e+00 | 1.88977586e+00 -5.57728589e+00 -1.67971979e+00 1 -3.29993371e+00 4.81966694e+00 -1.30318347e+00 | -3.29993371e+00 4.81966694e+00 -1.30318347e+00 2 -1.86223547e+00 -4.88674931e+00 1.66517838e+00 | -1.86223547e+00 -4.88674931e+00 1.66517838e+00 3 3.27239332e+00 5.64436826e+00 1.31772488e+00 | 3.27239332e+00 5.64436826e+00 1.31772488e+00 4 1.88977586e+00 -5.57728589e+00 -1.67971979e+00 | 1.88977586e+00 -5.57728589e+00 -1.67971979e+00 5 -3.29993371e+00 4.81966694e+00 -1.30318347e+00 | -3.29993371e+00 4.81966694e+00 -1.30318347e+00 6 -1.86223547e+00 -4.88674931e+00 1.66517838e+00 | -1.86223547e+00 -4.88674931e+00 1.66517838e+00 7 3.27239332e+00 5.64436826e+00 1.31772488e+00 | 3.27239332e+00 5.64436826e+00 1.31772488e+00 8 1.88977586e+00 -5.57728589e+00 -1.67971979e+00 | 1.88977586e+00 -5.57728589e+00 -1.67971979e+00 9 -3.29993371e+00 4.81966694e+00 -1.30318347e+00 | -3.29993371e+00 4.81966694e+00 -1.30318347e+00 10 -1.86223547e+00 -4.88674931e+00 1.66517838e+00 | -1.86223547e+00 -4.88674931e+00 1.66517838e+00 11 3.27239332e+00 5.64436826e+00 1.31772488e+00 | 3.27239332e+00 5.64436826e+00 1.31772488e+00 12 1.88977586e+00 -5.57728589e+00 -1.67971979e+00 | 1.88977586e+00 -5.57728589e+00 -1.67971979e+00 13 -3.29993371e+00 4.81966694e+00 -1.30318347e+00 | -3.29993371e+00 4.81966694e+00 -1.30318347e+00 14 -1.86223547e+00 -4.88674931e+00 1.66517838e+00 | -1.86223547e+00 -4.88674931e+00 1.66517838e+00 15 3.27239332e+00 5.64436826e+00 1.31772488e+00 | 3.27239332e+00 5.64436826e+00 1.31772488e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = TFF (Configuration in file "config-Li-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)) = 2.071227014551131 2^p V(r_1,...,r_N) = 2.071227014551132 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 -1.67565077e+00 -1.89908795e+00 -2.30011068e+00 | -1.67565077e+00 -1.89908795e+00 -2.30011068e+00 1 9.77220838e-01 3.60268069e+00 -4.06380311e+00 | 9.77220838e-01 3.60268069e+00 -4.06380311e+00 2 1.82437335e+00 -5.01837751e+00 4.25752375e+00 | 1.82437335e+00 -5.01837751e+00 4.25752375e+00 3 -1.12594342e+00 3.31478477e+00 2.10639004e+00 | -1.12594342e+00 3.31478477e+00 2.10639004e+00 4 -1.67565077e+00 -1.89908795e+00 -2.30011068e+00 | -1.67565077e+00 -1.89908795e+00 -2.30011068e+00 5 9.77220838e-01 3.60268069e+00 -4.06380311e+00 | 9.77220838e-01 3.60268069e+00 -4.06380311e+00 6 1.82437335e+00 -5.01837751e+00 4.25752375e+00 | 1.82437335e+00 -5.01837751e+00 4.25752375e+00 7 -1.12594342e+00 3.31478477e+00 2.10639004e+00 | -1.12594342e+00 3.31478477e+00 2.10639004e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTT (Configuration in file "config-Li-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)) = 0.6593077739272203 2^p V(r_1,...,r_N) = 0.659307773927245 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 -2.86341039e+00 7.42606787e-01 -2.04589866e+00 | -2.86341039e+00 7.42606787e-01 -2.04589866e+00 1 3.00794606e+00 8.60964506e-01 8.23869411e-01 | 3.00794606e+00 8.60964506e-01 8.23869411e-01 2 3.33822376e+00 -5.71976612e-01 -1.17519921e+00 | 3.33822376e+00 -5.71976612e-01 -1.17519921e+00 3 -3.48275944e+00 -1.03159468e+00 2.39722845e+00 | -3.48275944e+00 -1.03159468e+00 2.39722845e+00 4 -2.86341039e+00 7.42606787e-01 -2.04589866e+00 | -2.86341039e+00 7.42606787e-01 -2.04589866e+00 5 3.00794606e+00 8.60964506e-01 8.23869411e-01 | 3.00794606e+00 8.60964506e-01 8.23869411e-01 6 3.33822376e+00 -5.71976612e-01 -1.17519921e+00 | 3.33822376e+00 -5.71976612e-01 -1.17519921e+00 7 -3.48275944e+00 -1.03159468e+00 2.39722845e+00 | -3.48275944e+00 -1.03159468e+00 2.39722845e+00 8 -2.86341039e+00 7.42606787e-01 -2.04589866e+00 | -2.86341039e+00 7.42606787e-01 -2.04589866e+00 9 3.00794606e+00 8.60964506e-01 8.23869411e-01 | 3.00794606e+00 8.60964506e-01 8.23869411e-01 10 3.33822376e+00 -5.71976612e-01 -1.17519921e+00 | 3.33822376e+00 -5.71976612e-01 -1.17519921e+00 11 -3.48275944e+00 -1.03159468e+00 2.39722845e+00 | -3.48275944e+00 -1.03159468e+00 2.39722845e+00 12 -2.86341039e+00 7.42606787e-01 -2.04589866e+00 | -2.86341039e+00 7.42606787e-01 -2.04589866e+00 13 3.00794606e+00 8.60964506e-01 8.23869411e-01 | 3.00794606e+00 8.60964506e-01 8.23869411e-01 14 3.33822376e+00 -5.71976612e-01 -1.17519921e+00 | 3.33822376e+00 -5.71976612e-01 -1.17519921e+00 15 -3.48275944e+00 -1.03159468e+00 2.39722845e+00 | -3.48275944e+00 -1.03159468e+00 2.39722845e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FTF (Configuration in file "config-Li-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)) = 3.56159268733254 2^p V(r_1,...,r_N) = 3.5615926873325447 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 -3.53211463e+00 -9.64729612e-01 -4.45027071e+00 | -3.53211463e+00 -9.64729612e-01 -4.45027071e+00 1 3.39512721e+00 -3.59265080e-02 -3.89253638e+00 | 3.39512721e+00 -3.59265080e-02 -3.89253638e+00 2 4.80704966e+00 -1.00338607e+00 5.19371146e+00 | 4.80704966e+00 -1.00338607e+00 5.19371146e+00 3 -4.67006224e+00 2.00404219e+00 3.14909563e+00 | -4.67006224e+00 2.00404219e+00 3.14909563e+00 4 -3.53211463e+00 -9.64729612e-01 -4.45027071e+00 | -3.53211463e+00 -9.64729612e-01 -4.45027071e+00 5 3.39512721e+00 -3.59265080e-02 -3.89253638e+00 | 3.39512721e+00 -3.59265080e-02 -3.89253638e+00 6 4.80704966e+00 -1.00338607e+00 5.19371146e+00 | 4.80704966e+00 -1.00338607e+00 5.19371146e+00 7 -4.67006224e+00 2.00404219e+00 3.14909563e+00 | -4.67006224e+00 2.00404219e+00 3.14909563e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Li, PBC = FFT (Configuration in file "config-Li-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)) = 0.7169297031944984 2^p V(r_1,...,r_N) = 0.7169297031944969 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 -3.92164324e+00 -2.58788173e+00 9.22694523e-01 | -3.92164324e+00 -2.58788173e+00 9.22694523e-01 1 2.86038973e+00 5.63201075e+00 1.64872629e+00 | 2.86038973e+00 5.63201075e+00 1.64872629e+00 2 3.41058827e+00 -5.19946062e+00 -2.00193544e+00 | 3.41058827e+00 -5.19946062e+00 -2.00193544e+00 3 -2.34933475e+00 2.15533161e+00 -5.69485378e-01 | -2.34933475e+00 2.15533161e+00 -5.69485378e-01 4 -3.92164324e+00 -2.58788173e+00 9.22694523e-01 | -3.92164324e+00 -2.58788173e+00 9.22694523e-01 5 2.86038973e+00 5.63201075e+00 1.64872629e+00 | 2.86038973e+00 5.63201075e+00 1.64872629e+00 6 3.41058827e+00 -5.19946062e+00 -2.00193544e+00 | 3.41058827e+00 -5.19946062e+00 -2.00193544e+00 7 -2.34933475e+00 2.15533161e+00 -5.69485378e-01 | -2.34933475e+00 2.15533161e+00 -5.69485378e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTT (Configuration in file "config-Mg-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)) = 338.8052646167915 2^p V(r_1,...,r_N) = 338.80526461679165 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 -3.67080406e+00 2.13531658e-01 1.24777291e+01 | -3.67080406e+00 2.13531658e-01 1.24777291e+01 1 7.82519236e+00 -3.12387706e+00 1.56827799e+01 | 7.82519236e+00 -3.12387706e+00 1.56827799e+01 2 4.52831285e+00 4.04032070e+00 -1.36243543e+01 | 4.52831285e+00 4.04032070e+00 -1.36243543e+01 3 -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 | -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 4 -3.67080406e+00 2.13531658e-01 1.24777291e+01 | -3.67080406e+00 2.13531658e-01 1.24777291e+01 5 7.82519236e+00 -3.12387706e+00 1.56827799e+01 | 7.82519236e+00 -3.12387706e+00 1.56827799e+01 6 4.52831285e+00 4.04032070e+00 -1.36243543e+01 | 4.52831285e+00 4.04032070e+00 -1.36243543e+01 7 -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 | -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 8 -3.67080406e+00 2.13531658e-01 1.24777291e+01 | -3.67080406e+00 2.13531658e-01 1.24777291e+01 9 7.82519236e+00 -3.12387706e+00 1.56827799e+01 | 7.82519236e+00 -3.12387706e+00 1.56827799e+01 10 4.52831285e+00 4.04032070e+00 -1.36243543e+01 | 4.52831285e+00 4.04032070e+00 -1.36243543e+01 11 -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 | -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 12 -3.67080406e+00 2.13531658e-01 1.24777291e+01 | -3.67080406e+00 2.13531658e-01 1.24777291e+01 13 7.82519236e+00 -3.12387706e+00 1.56827799e+01 | 7.82519236e+00 -3.12387706e+00 1.56827799e+01 14 4.52831285e+00 4.04032070e+00 -1.36243543e+01 | 4.52831285e+00 4.04032070e+00 -1.36243543e+01 15 -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 | -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 16 -3.67080406e+00 2.13531658e-01 1.24777291e+01 | -3.67080406e+00 2.13531658e-01 1.24777291e+01 17 7.82519236e+00 -3.12387706e+00 1.56827799e+01 | 7.82519236e+00 -3.12387706e+00 1.56827799e+01 18 4.52831285e+00 4.04032070e+00 -1.36243543e+01 | 4.52831285e+00 4.04032070e+00 -1.36243543e+01 19 -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 | -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 20 -3.67080406e+00 2.13531658e-01 1.24777291e+01 | -3.67080406e+00 2.13531658e-01 1.24777291e+01 21 7.82519236e+00 -3.12387706e+00 1.56827799e+01 | 7.82519236e+00 -3.12387706e+00 1.56827799e+01 22 4.52831285e+00 4.04032070e+00 -1.36243543e+01 | 4.52831285e+00 4.04032070e+00 -1.36243543e+01 23 -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 | -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 24 -3.67080406e+00 2.13531658e-01 1.24777291e+01 | -3.67080406e+00 2.13531658e-01 1.24777291e+01 25 7.82519236e+00 -3.12387706e+00 1.56827799e+01 | 7.82519236e+00 -3.12387706e+00 1.56827799e+01 26 4.52831285e+00 4.04032070e+00 -1.36243543e+01 | 4.52831285e+00 4.04032070e+00 -1.36243543e+01 27 -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 | -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 28 -3.67080406e+00 2.13531658e-01 1.24777291e+01 | -3.67080406e+00 2.13531658e-01 1.24777291e+01 29 7.82519236e+00 -3.12387706e+00 1.56827799e+01 | 7.82519236e+00 -3.12387706e+00 1.56827799e+01 30 4.52831285e+00 4.04032070e+00 -1.36243543e+01 | 4.52831285e+00 4.04032070e+00 -1.36243543e+01 31 -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 | -8.68270116e+00 -1.12997530e+00 -1.45361548e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TTF (Configuration in file "config-Mg-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)) = 173.23634841519592 2^p V(r_1,...,r_N) = 173.23634841519595 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 5.76813209e+00 1.62682550e+01 -2.63481502e+01 | 5.76813209e+00 1.62682550e+01 -2.63481502e+01 1 -3.08878061e+00 -1.08157899e+01 -2.01739216e+01 | -3.08878061e+00 -1.08157899e+01 -2.01739216e+01 2 -1.93095850e+01 1.97784077e+01 2.44619526e+01 | -1.93095850e+01 1.97784077e+01 2.44619526e+01 3 1.66302335e+01 -2.52308728e+01 2.20601193e+01 | 1.66302335e+01 -2.52308728e+01 2.20601193e+01 4 5.76813209e+00 1.62682550e+01 -2.63481502e+01 | 5.76813209e+00 1.62682550e+01 -2.63481502e+01 5 -3.08878061e+00 -1.08157899e+01 -2.01739216e+01 | -3.08878061e+00 -1.08157899e+01 -2.01739216e+01 6 -1.93095850e+01 1.97784077e+01 2.44619526e+01 | -1.93095850e+01 1.97784077e+01 2.44619526e+01 7 1.66302335e+01 -2.52308728e+01 2.20601193e+01 | 1.66302335e+01 -2.52308728e+01 2.20601193e+01 8 5.76813209e+00 1.62682550e+01 -2.63481502e+01 | 5.76813209e+00 1.62682550e+01 -2.63481502e+01 9 -3.08878061e+00 -1.08157899e+01 -2.01739216e+01 | -3.08878061e+00 -1.08157899e+01 -2.01739216e+01 10 -1.93095850e+01 1.97784077e+01 2.44619526e+01 | -1.93095850e+01 1.97784077e+01 2.44619526e+01 11 1.66302335e+01 -2.52308728e+01 2.20601193e+01 | 1.66302335e+01 -2.52308728e+01 2.20601193e+01 12 5.76813209e+00 1.62682550e+01 -2.63481502e+01 | 5.76813209e+00 1.62682550e+01 -2.63481502e+01 13 -3.08878061e+00 -1.08157899e+01 -2.01739216e+01 | -3.08878061e+00 -1.08157899e+01 -2.01739216e+01 14 -1.93095850e+01 1.97784077e+01 2.44619526e+01 | -1.93095850e+01 1.97784077e+01 2.44619526e+01 15 1.66302335e+01 -2.52308728e+01 2.20601193e+01 | 1.66302335e+01 -2.52308728e+01 2.20601193e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFT (Configuration in file "config-Mg-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)) = 141.2332698233951 2^p V(r_1,...,r_N) = 141.23326982339512 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 -1.43922178e+01 -2.28372912e+01 7.02846824e-01 | -1.43922178e+01 -2.28372912e+01 7.02846824e-01 1 1.30122519e+01 2.46369521e+01 -3.27189836e+00 | 1.30122519e+01 2.46369521e+01 -3.27189836e+00 2 1.38122178e+01 -2.22089548e+01 5.63006028e+00 | 1.38122178e+01 -2.22089548e+01 5.63006028e+00 3 -1.24322520e+01 2.04092939e+01 -3.06100874e+00 | -1.24322520e+01 2.04092939e+01 -3.06100874e+00 4 -1.43922178e+01 -2.28372912e+01 7.02846824e-01 | -1.43922178e+01 -2.28372912e+01 7.02846824e-01 5 1.30122519e+01 2.46369521e+01 -3.27189836e+00 | 1.30122519e+01 2.46369521e+01 -3.27189836e+00 6 1.38122178e+01 -2.22089548e+01 5.63006028e+00 | 1.38122178e+01 -2.22089548e+01 5.63006028e+00 7 -1.24322520e+01 2.04092939e+01 -3.06100874e+00 | -1.24322520e+01 2.04092939e+01 -3.06100874e+00 8 -1.43922178e+01 -2.28372912e+01 7.02846824e-01 | -1.43922178e+01 -2.28372912e+01 7.02846824e-01 9 1.30122519e+01 2.46369521e+01 -3.27189836e+00 | 1.30122519e+01 2.46369521e+01 -3.27189836e+00 10 1.38122178e+01 -2.22089548e+01 5.63006028e+00 | 1.38122178e+01 -2.22089548e+01 5.63006028e+00 11 -1.24322520e+01 2.04092939e+01 -3.06100874e+00 | -1.24322520e+01 2.04092939e+01 -3.06100874e+00 12 -1.43922178e+01 -2.28372912e+01 7.02846824e-01 | -1.43922178e+01 -2.28372912e+01 7.02846824e-01 13 1.30122519e+01 2.46369521e+01 -3.27189836e+00 | 1.30122519e+01 2.46369521e+01 -3.27189836e+00 14 1.38122178e+01 -2.22089548e+01 5.63006028e+00 | 1.38122178e+01 -2.22089548e+01 5.63006028e+00 15 -1.24322520e+01 2.04092939e+01 -3.06100874e+00 | -1.24322520e+01 2.04092939e+01 -3.06100874e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = TFF (Configuration in file "config-Mg-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)) = 42.159803619034086 2^p V(r_1,...,r_N) = 42.15980361903408 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 -3.82057763e+00 -1.60013826e+01 -1.70220923e+01 | -3.82057763e+00 -1.60013826e+01 -1.70220923e+01 1 7.80151094e+00 1.47312839e+01 -1.44891940e+01 | 7.80151094e+00 1.47312839e+01 -1.44891940e+01 2 2.76239437e+00 -1.27711147e+01 1.35468427e+01 | 2.76239437e+00 -1.27711147e+01 1.35468427e+01 3 -6.74332767e+00 1.40412134e+01 1.79644436e+01 | -6.74332767e+00 1.40412134e+01 1.79644436e+01 4 -3.82057763e+00 -1.60013826e+01 -1.70220923e+01 | -3.82057763e+00 -1.60013826e+01 -1.70220923e+01 5 7.80151094e+00 1.47312839e+01 -1.44891940e+01 | 7.80151094e+00 1.47312839e+01 -1.44891940e+01 6 2.76239437e+00 -1.27711147e+01 1.35468427e+01 | 2.76239437e+00 -1.27711147e+01 1.35468427e+01 7 -6.74332767e+00 1.40412134e+01 1.79644436e+01 | -6.74332767e+00 1.40412134e+01 1.79644436e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTT (Configuration in file "config-Mg-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)) = 114.9674528519918 2^p V(r_1,...,r_N) = 114.96745285199168 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 -1.93573441e+01 7.24272750e+00 -1.08075293e+01 | -1.93573441e+01 7.24272750e+00 -1.08075293e+01 1 1.82748975e+01 -7.01735665e+00 -5.04343440e+00 | 1.82748975e+01 -7.01735665e+00 -5.04343440e+00 2 1.78526269e+01 7.97365724e+00 6.96882983e+00 | 1.78526269e+01 7.97365724e+00 6.96882983e+00 3 -1.67701804e+01 -8.19902809e+00 8.88213387e+00 | -1.67701804e+01 -8.19902809e+00 8.88213387e+00 4 -1.93573441e+01 7.24272750e+00 -1.08075293e+01 | -1.93573441e+01 7.24272750e+00 -1.08075293e+01 5 1.82748975e+01 -7.01735665e+00 -5.04343440e+00 | 1.82748975e+01 -7.01735665e+00 -5.04343440e+00 6 1.78526269e+01 7.97365724e+00 6.96882983e+00 | 1.78526269e+01 7.97365724e+00 6.96882983e+00 7 -1.67701804e+01 -8.19902809e+00 8.88213387e+00 | -1.67701804e+01 -8.19902809e+00 8.88213387e+00 8 -1.93573441e+01 7.24272750e+00 -1.08075293e+01 | -1.93573441e+01 7.24272750e+00 -1.08075293e+01 9 1.82748975e+01 -7.01735665e+00 -5.04343440e+00 | 1.82748975e+01 -7.01735665e+00 -5.04343440e+00 10 1.78526269e+01 7.97365724e+00 6.96882983e+00 | 1.78526269e+01 7.97365724e+00 6.96882983e+00 11 -1.67701804e+01 -8.19902809e+00 8.88213387e+00 | -1.67701804e+01 -8.19902809e+00 8.88213387e+00 12 -1.93573441e+01 7.24272750e+00 -1.08075293e+01 | -1.93573441e+01 7.24272750e+00 -1.08075293e+01 13 1.82748975e+01 -7.01735665e+00 -5.04343440e+00 | 1.82748975e+01 -7.01735665e+00 -5.04343440e+00 14 1.78526269e+01 7.97365724e+00 6.96882983e+00 | 1.78526269e+01 7.97365724e+00 6.96882983e+00 15 -1.67701804e+01 -8.19902809e+00 8.88213387e+00 | -1.67701804e+01 -8.19902809e+00 8.88213387e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FTF (Configuration in file "config-Mg-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)) = 57.15998356472416 2^p V(r_1,...,r_N) = 57.15998356472415 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 -1.72502290e+01 4.21071988e+00 -1.90310601e+01 | -1.72502290e+01 4.21071988e+00 -1.90310601e+01 1 1.87810233e+01 1.18894885e+00 -1.70316382e+01 | 1.87810233e+01 1.18894885e+00 -1.70316382e+01 2 1.70756687e+01 -1.20575295e+00 1.84093629e+01 | 1.70756687e+01 -1.20575295e+00 1.84093629e+01 3 -1.86064630e+01 -4.19391578e+00 1.76533353e+01 | -1.86064630e+01 -4.19391578e+00 1.76533353e+01 4 -1.72502290e+01 4.21071988e+00 -1.90310601e+01 | -1.72502290e+01 4.21071988e+00 -1.90310601e+01 5 1.87810233e+01 1.18894885e+00 -1.70316382e+01 | 1.87810233e+01 1.18894885e+00 -1.70316382e+01 6 1.70756687e+01 -1.20575295e+00 1.84093629e+01 | 1.70756687e+01 -1.20575295e+00 1.84093629e+01 7 -1.86064630e+01 -4.19391578e+00 1.76533353e+01 | -1.86064630e+01 -4.19391578e+00 1.76533353e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Mg, PBC = FFT (Configuration in file "config-Mg-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)) = 38.32831399106996 2^p V(r_1,...,r_N) = 38.328313991069955 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 -1.47876584e+01 -1.65134235e+01 3.70620937e+00 | -1.47876584e+01 -1.65134235e+01 3.70620937e+00 1 1.65675092e+01 1.44179560e+01 4.97018127e+00 | 1.65675092e+01 1.44179560e+01 4.97018127e+00 2 1.20759630e+01 -1.05818728e+01 -4.10364133e+00 | 1.20759630e+01 -1.05818728e+01 -4.10364133e+00 3 -1.38558138e+01 1.26773403e+01 -4.57274930e+00 | -1.38558138e+01 1.26773403e+01 -4.57274930e+00 4 -1.47876584e+01 -1.65134235e+01 3.70620937e+00 | -1.47876584e+01 -1.65134235e+01 3.70620937e+00 5 1.65675092e+01 1.44179560e+01 4.97018127e+00 | 1.65675092e+01 1.44179560e+01 4.97018127e+00 6 1.20759630e+01 -1.05818728e+01 -4.10364133e+00 | 1.20759630e+01 -1.05818728e+01 -4.10364133e+00 7 -1.38558138e+01 1.26773403e+01 -4.57274930e+00 | -1.38558138e+01 1.26773403e+01 -4.57274930e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Mg, PBC = TTT (Configuration in file "config-LiMg-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)) = 61.4308132062081 2^p V(r_1,...,r_N) = 61.43081320620799 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 -5.36763588e-01 7.43259453e-02 -1.01928936e-01 | -5.36763588e-01 7.43259453e-02 -1.01928936e-01 1 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 | 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 2 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 | 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 3 -1.24767225e+00 7.17366640e+00 2.22289969e+00 | -1.24767225e+00 7.17366640e+00 2.22289969e+00 4 -5.36763588e-01 7.43259453e-02 -1.01928936e-01 | -5.36763588e-01 7.43259453e-02 -1.01928936e-01 5 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 | 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 6 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 | 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 7 -1.24767225e+00 7.17366640e+00 2.22289969e+00 | -1.24767225e+00 7.17366640e+00 2.22289969e+00 8 -5.36763588e-01 7.43259453e-02 -1.01928936e-01 | -5.36763588e-01 7.43259453e-02 -1.01928936e-01 9 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 | 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 10 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 | 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 11 -1.24767225e+00 7.17366640e+00 2.22289969e+00 | -1.24767225e+00 7.17366640e+00 2.22289969e+00 12 -5.36763588e-01 7.43259453e-02 -1.01928936e-01 | -5.36763588e-01 7.43259453e-02 -1.01928936e-01 13 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 | 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 14 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 | 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 15 -1.24767225e+00 7.17366640e+00 2.22289969e+00 | -1.24767225e+00 7.17366640e+00 2.22289969e+00 16 -5.36763588e-01 7.43259453e-02 -1.01928936e-01 | -5.36763588e-01 7.43259453e-02 -1.01928936e-01 17 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 | 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 18 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 | 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 19 -1.24767225e+00 7.17366640e+00 2.22289969e+00 | -1.24767225e+00 7.17366640e+00 2.22289969e+00 20 -5.36763588e-01 7.43259453e-02 -1.01928936e-01 | -5.36763588e-01 7.43259453e-02 -1.01928936e-01 21 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 | 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 22 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 | 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 23 -1.24767225e+00 7.17366640e+00 2.22289969e+00 | -1.24767225e+00 7.17366640e+00 2.22289969e+00 24 -5.36763588e-01 7.43259453e-02 -1.01928936e-01 | -5.36763588e-01 7.43259453e-02 -1.01928936e-01 25 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 | 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 26 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 | 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 27 -1.24767225e+00 7.17366640e+00 2.22289969e+00 | -1.24767225e+00 7.17366640e+00 2.22289969e+00 28 -5.36763588e-01 7.43259453e-02 -1.01928936e-01 | -5.36763588e-01 7.43259453e-02 -1.01928936e-01 29 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 | 7.52837067e-01 -1.79968594e-01 -1.03335219e+00 30 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 | 1.03159877e+00 -7.06802375e+00 -1.08761856e+00 31 -1.24767225e+00 7.17366640e+00 2.22289969e+00 | -1.24767225e+00 7.17366640e+00 2.22289969e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Mg, PBC = TTF (Configuration in file "config-LiMg-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 27.930385673675293 2^p V(r_1,...,r_N) = 27.930385673675293 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 -5.71373037e-01 -1.19447170e+00 -1.53024748e+00 | -5.71373037e-01 -1.19447170e+00 -1.53024748e+00 1 2.89334760e-01 7.30692959e-01 -3.00093793e+00 | 2.89334760e-01 7.30692959e-01 -3.00093793e+00 2 4.92325714e+00 -5.00083245e+00 -6.11385153e-01 | 4.92325714e+00 -5.00083245e+00 -6.11385153e-01 3 -4.64121886e+00 5.46461119e+00 5.14257056e+00 | -4.64121886e+00 5.46461119e+00 5.14257056e+00 4 -5.71373037e-01 -1.19447170e+00 -1.53024748e+00 | -5.71373037e-01 -1.19447170e+00 -1.53024748e+00 5 2.89334760e-01 7.30692959e-01 -3.00093793e+00 | 2.89334760e-01 7.30692959e-01 -3.00093793e+00 6 4.92325714e+00 -5.00083245e+00 -6.11385153e-01 | 4.92325714e+00 -5.00083245e+00 -6.11385153e-01 7 -4.64121886e+00 5.46461119e+00 5.14257056e+00 | -4.64121886e+00 5.46461119e+00 5.14257056e+00 8 -5.71373037e-01 -1.19447170e+00 -1.53024748e+00 | -5.71373037e-01 -1.19447170e+00 -1.53024748e+00 9 2.89334760e-01 7.30692959e-01 -3.00093793e+00 | 2.89334760e-01 7.30692959e-01 -3.00093793e+00 10 4.92325714e+00 -5.00083245e+00 -6.11385153e-01 | 4.92325714e+00 -5.00083245e+00 -6.11385153e-01 11 -4.64121886e+00 5.46461119e+00 5.14257056e+00 | -4.64121886e+00 5.46461119e+00 5.14257056e+00 12 -5.71373037e-01 -1.19447170e+00 -1.53024748e+00 | -5.71373037e-01 -1.19447170e+00 -1.53024748e+00 13 2.89334760e-01 7.30692959e-01 -3.00093793e+00 | 2.89334760e-01 7.30692959e-01 -3.00093793e+00 14 4.92325714e+00 -5.00083245e+00 -6.11385153e-01 | 4.92325714e+00 -5.00083245e+00 -6.11385153e-01 15 -4.64121886e+00 5.46461119e+00 5.14257056e+00 | -4.64121886e+00 5.46461119e+00 5.14257056e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Mg, PBC = TFT (Configuration in file "config-LiMg-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)) = 16.201062425376605 2^p V(r_1,...,r_N) = 16.201062425376602 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 -2.19329362e-01 -2.81127594e+00 -5.70861234e-01 | -2.19329362e-01 -2.81127594e+00 -5.70861234e-01 1 4.38954289e+00 1.07225145e+01 -5.70326378e+00 | 4.38954289e+00 1.07225145e+01 -5.70326378e+00 2 -4.10973416e+00 -1.05906044e+01 5.94861322e+00 | -4.10973416e+00 -1.05906044e+01 5.94861322e+00 3 -6.04793659e-02 2.67936584e+00 3.25511796e-01 | -6.04793659e-02 2.67936584e+00 3.25511796e-01 4 -2.19329362e-01 -2.81127594e+00 -5.70861234e-01 | -2.19329362e-01 -2.81127594e+00 -5.70861234e-01 5 4.38954289e+00 1.07225145e+01 -5.70326378e+00 | 4.38954289e+00 1.07225145e+01 -5.70326378e+00 6 -4.10973416e+00 -1.05906044e+01 5.94861322e+00 | -4.10973416e+00 -1.05906044e+01 5.94861322e+00 7 -6.04793659e-02 2.67936584e+00 3.25511796e-01 | -6.04793659e-02 2.67936584e+00 3.25511796e-01 8 -2.19329362e-01 -2.81127594e+00 -5.70861234e-01 | -2.19329362e-01 -2.81127594e+00 -5.70861234e-01 9 4.38954289e+00 1.07225145e+01 -5.70326378e+00 | 4.38954289e+00 1.07225145e+01 -5.70326378e+00 10 -4.10973416e+00 -1.05906044e+01 5.94861322e+00 | -4.10973416e+00 -1.05906044e+01 5.94861322e+00 11 -6.04793659e-02 2.67936584e+00 3.25511796e-01 | -6.04793659e-02 2.67936584e+00 3.25511796e-01 12 -2.19329362e-01 -2.81127594e+00 -5.70861234e-01 | -2.19329362e-01 -2.81127594e+00 -5.70861234e-01 13 4.38954289e+00 1.07225145e+01 -5.70326378e+00 | 4.38954289e+00 1.07225145e+01 -5.70326378e+00 14 -4.10973416e+00 -1.05906044e+01 5.94861322e+00 | -4.10973416e+00 -1.05906044e+01 5.94861322e+00 15 -6.04793659e-02 2.67936584e+00 3.25511796e-01 | -6.04793659e-02 2.67936584e+00 3.25511796e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Mg, PBC = TFF (Configuration in file "config-LiMg-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)) = 4.44940598757905 2^p V(r_1,...,r_N) = 4.449405987579052 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 4.14286538e+00 4.62232461e-01 -1.01348859e+01 | 4.14286538e+00 4.62232461e-01 -1.01348859e+01 1 -3.29198392e-01 5.27121026e-01 -1.56263676e+00 | -3.29198392e-01 5.27121026e-01 -1.56263676e+00 2 -3.94665392e+00 -2.45998569e+00 9.67082864e+00 | -3.94665392e+00 -2.45998569e+00 9.67082864e+00 3 1.32986930e-01 1.47063220e+00 2.02669397e+00 | 1.32986930e-01 1.47063220e+00 2.02669397e+00 4 4.14286538e+00 4.62232461e-01 -1.01348859e+01 | 4.14286538e+00 4.62232461e-01 -1.01348859e+01 5 -3.29198392e-01 5.27121026e-01 -1.56263676e+00 | -3.29198392e-01 5.27121026e-01 -1.56263676e+00 6 -3.94665392e+00 -2.45998569e+00 9.67082864e+00 | -3.94665392e+00 -2.45998569e+00 9.67082864e+00 7 1.32986930e-01 1.47063220e+00 2.02669397e+00 | 1.32986930e-01 1.47063220e+00 2.02669397e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Mg, PBC = FTT (Configuration in file "config-LiMg-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)) = 12.217544991923813 2^p V(r_1,...,r_N) = 12.217544991923834 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 -8.45131437e+00 -1.01411404e+00 1.31544607e+00 | -8.45131437e+00 -1.01411404e+00 1.31544607e+00 1 3.45374121e+00 1.74809605e+00 -3.39351759e-01 | 3.45374121e+00 1.74809605e+00 -3.39351759e-01 2 9.65074191e+00 -8.58227274e-01 -5.49125793e-01 | 9.65074191e+00 -8.58227274e-01 -5.49125793e-01 3 -4.65316875e+00 1.24245260e-01 -4.26968517e-01 | -4.65316875e+00 1.24245260e-01 -4.26968517e-01 4 -8.45131437e+00 -1.01411404e+00 1.31544607e+00 | -8.45131437e+00 -1.01411404e+00 1.31544607e+00 5 3.45374121e+00 1.74809605e+00 -3.39351759e-01 | 3.45374121e+00 1.74809605e+00 -3.39351759e-01 6 9.65074191e+00 -8.58227274e-01 -5.49125793e-01 | 9.65074191e+00 -8.58227274e-01 -5.49125793e-01 7 -4.65316875e+00 1.24245260e-01 -4.26968517e-01 | -4.65316875e+00 1.24245260e-01 -4.26968517e-01 8 -8.45131437e+00 -1.01411404e+00 1.31544607e+00 | -8.45131437e+00 -1.01411404e+00 1.31544607e+00 9 3.45374121e+00 1.74809605e+00 -3.39351759e-01 | 3.45374121e+00 1.74809605e+00 -3.39351759e-01 10 9.65074191e+00 -8.58227274e-01 -5.49125793e-01 | 9.65074191e+00 -8.58227274e-01 -5.49125793e-01 11 -4.65316875e+00 1.24245260e-01 -4.26968517e-01 | -4.65316875e+00 1.24245260e-01 -4.26968517e-01 12 -8.45131437e+00 -1.01411404e+00 1.31544607e+00 | -8.45131437e+00 -1.01411404e+00 1.31544607e+00 13 3.45374121e+00 1.74809605e+00 -3.39351759e-01 | 3.45374121e+00 1.74809605e+00 -3.39351759e-01 14 9.65074191e+00 -8.58227274e-01 -5.49125793e-01 | 9.65074191e+00 -8.58227274e-01 -5.49125793e-01 15 -4.65316875e+00 1.24245260e-01 -4.26968517e-01 | -4.65316875e+00 1.24245260e-01 -4.26968517e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Mg, PBC = FTF (Configuration in file "config-LiMg-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)) = 9.938005825828588 2^p V(r_1,...,r_N) = 9.938005825828588 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 -2.28568483e+00 -5.59189284e-01 -1.86980338e+00 | -2.28568483e+00 -5.59189284e-01 -1.86980338e+00 1 1.27781373e+01 2.46070896e+00 -9.64733230e+00 | 1.27781373e+01 2.46070896e+00 -9.64733230e+00 2 2.53320365e+00 -2.19462834e-01 2.01882515e+00 | 2.53320365e+00 -2.19462834e-01 2.01882515e+00 3 -1.30256562e+01 -1.68205684e+00 9.49831052e+00 | -1.30256562e+01 -1.68205684e+00 9.49831052e+00 4 -2.28568483e+00 -5.59189284e-01 -1.86980338e+00 | -2.28568483e+00 -5.59189284e-01 -1.86980338e+00 5 1.27781373e+01 2.46070896e+00 -9.64733230e+00 | 1.27781373e+01 2.46070896e+00 -9.64733230e+00 6 2.53320365e+00 -2.19462834e-01 2.01882515e+00 | 2.53320365e+00 -2.19462834e-01 2.01882515e+00 7 -1.30256562e+01 -1.68205684e+00 9.49831052e+00 | -1.30256562e+01 -1.68205684e+00 9.49831052e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Li Mg, PBC = FFT (Configuration in file "config-LiMg-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 11.599134177994367 2^p V(r_1,...,r_N) = 11.599134177994364 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 -1.16030739e+01 -1.14971602e+01 -4.55575683e+00 | -1.16030739e+01 -1.14971602e+01 -4.55575683e+00 1 1.29559014e+01 1.10782574e+01 4.59029975e+00 | 1.29559014e+01 1.10782574e+01 4.59029975e+00 2 1.46052184e+00 -1.34145457e+00 -1.04162270e+00 | 1.46052184e+00 -1.34145457e+00 -1.04162270e+00 3 -2.81334933e+00 1.76035735e+00 1.00707979e+00 | -2.81334933e+00 1.76035735e+00 1.00707979e+00 4 -1.16030739e+01 -1.14971602e+01 -4.55575683e+00 | -1.16030739e+01 -1.14971602e+01 -4.55575683e+00 5 1.29559014e+01 1.10782574e+01 4.59029975e+00 | 1.29559014e+01 1.10782574e+01 4.59029975e+00 6 1.46052184e+00 -1.34145457e+00 -1.04162270e+00 | 1.46052184e+00 -1.34145457e+00 -1.04162270e+00 7 -2.81334933e+00 1.76035735e+00 1.00707979e+00 | -2.81334933e+00 1.76035735e+00 1.00707979e+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.