!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EMT_Asap_MetalGlass_CuMgZr__MO_655725647552_002 Supported species : Cu Mg Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTT (Configuration in file "config-Cu-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=3 periodic directions, which means an increase by a factor n=2^3=8 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 2797.75656204 2^p V(r_1,...,r_N) = 2797.75656204 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 -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 | -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 1 2.03010305e+02 6.53548492e+01 -1.48048926e+02 | 2.03010305e+02 6.53548492e+01 -1.48048926e+02 2 1.22999549e+02 -2.14675650e+02 2.29544679e+02 | 1.22999549e+02 -2.14675650e+02 2.29544679e+02 3 -3.65190259e+01 5.39242990e+02 3.52697975e+02 | -3.65190259e+01 5.39242990e+02 3.52697975e+02 4 -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 | -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 5 2.03010305e+02 6.53548492e+01 -1.48048926e+02 | 2.03010305e+02 6.53548492e+01 -1.48048926e+02 6 1.22999549e+02 -2.14675650e+02 2.29544679e+02 | 1.22999549e+02 -2.14675650e+02 2.29544679e+02 7 -3.65190259e+01 5.39242990e+02 3.52697975e+02 | -3.65190259e+01 5.39242990e+02 3.52697975e+02 8 -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 | -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 9 2.03010305e+02 6.53548492e+01 -1.48048926e+02 | 2.03010305e+02 6.53548492e+01 -1.48048926e+02 10 1.22999549e+02 -2.14675650e+02 2.29544679e+02 | 1.22999549e+02 -2.14675650e+02 2.29544679e+02 11 -3.65190259e+01 5.39242990e+02 3.52697975e+02 | -3.65190259e+01 5.39242990e+02 3.52697975e+02 12 -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 | -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 13 2.03010305e+02 6.53548492e+01 -1.48048926e+02 | 2.03010305e+02 6.53548492e+01 -1.48048926e+02 14 1.22999549e+02 -2.14675650e+02 2.29544679e+02 | 1.22999549e+02 -2.14675650e+02 2.29544679e+02 15 -3.65190259e+01 5.39242990e+02 3.52697975e+02 | -3.65190259e+01 5.39242990e+02 3.52697975e+02 16 -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 | -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 17 2.03010305e+02 6.53548492e+01 -1.48048926e+02 | 2.03010305e+02 6.53548492e+01 -1.48048926e+02 18 1.22999549e+02 -2.14675650e+02 2.29544679e+02 | 1.22999549e+02 -2.14675650e+02 2.29544679e+02 19 -3.65190259e+01 5.39242990e+02 3.52697975e+02 | -3.65190259e+01 5.39242990e+02 3.52697975e+02 20 -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 | -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 21 2.03010305e+02 6.53548492e+01 -1.48048926e+02 | 2.03010305e+02 6.53548492e+01 -1.48048926e+02 22 1.22999549e+02 -2.14675650e+02 2.29544679e+02 | 1.22999549e+02 -2.14675650e+02 2.29544679e+02 23 -3.65190259e+01 5.39242990e+02 3.52697975e+02 | -3.65190259e+01 5.39242990e+02 3.52697975e+02 24 -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 | -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 25 2.03010305e+02 6.53548492e+01 -1.48048926e+02 | 2.03010305e+02 6.53548492e+01 -1.48048926e+02 26 1.22999549e+02 -2.14675650e+02 2.29544679e+02 | 1.22999549e+02 -2.14675650e+02 2.29544679e+02 27 -3.65190259e+01 5.39242990e+02 3.52697975e+02 | -3.65190259e+01 5.39242990e+02 3.52697975e+02 28 -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 | -2.89490829e+02 -3.89922189e+02 -4.34193729e+02 29 2.03010305e+02 6.53548492e+01 -1.48048926e+02 | 2.03010305e+02 6.53548492e+01 -1.48048926e+02 30 1.22999549e+02 -2.14675650e+02 2.29544679e+02 | 1.22999549e+02 -2.14675650e+02 2.29544679e+02 31 -3.65190259e+01 5.39242990e+02 3.52697975e+02 | -3.65190259e+01 5.39242990e+02 3.52697975e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TTF (Configuration in file "config-Cu-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 61.88838174 2^p V(r_1,...,r_N) = 61.88838174 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.93236679e+00 -3.66809765e+01 -3.52706910e+01 | -7.93236679e+00 -3.66809765e+01 -3.52706910e+01 1 6.91842751e+00 2.17779712e+01 -2.35946311e+01 | 6.91842751e+00 2.17779712e+01 -2.35946311e+01 2 3.35003344e+00 -1.76286670e+01 2.36352736e+01 | 3.35003344e+00 -1.76286670e+01 2.36352736e+01 3 -2.33609417e+00 3.25316722e+01 3.52300485e+01 | -2.33609417e+00 3.25316722e+01 3.52300485e+01 4 -7.93236679e+00 -3.66809765e+01 -3.52706910e+01 | -7.93236679e+00 -3.66809765e+01 -3.52706910e+01 5 6.91842751e+00 2.17779712e+01 -2.35946311e+01 | 6.91842751e+00 2.17779712e+01 -2.35946311e+01 6 3.35003344e+00 -1.76286670e+01 2.36352736e+01 | 3.35003344e+00 -1.76286670e+01 2.36352736e+01 7 -2.33609417e+00 3.25316722e+01 3.52300485e+01 | -2.33609417e+00 3.25316722e+01 3.52300485e+01 8 -7.93236679e+00 -3.66809765e+01 -3.52706910e+01 | -7.93236679e+00 -3.66809765e+01 -3.52706910e+01 9 6.91842751e+00 2.17779712e+01 -2.35946311e+01 | 6.91842751e+00 2.17779712e+01 -2.35946311e+01 10 3.35003344e+00 -1.76286670e+01 2.36352736e+01 | 3.35003344e+00 -1.76286670e+01 2.36352736e+01 11 -2.33609417e+00 3.25316722e+01 3.52300485e+01 | -2.33609417e+00 3.25316722e+01 3.52300485e+01 12 -7.93236679e+00 -3.66809765e+01 -3.52706910e+01 | -7.93236679e+00 -3.66809765e+01 -3.52706910e+01 13 6.91842751e+00 2.17779712e+01 -2.35946311e+01 | 6.91842751e+00 2.17779712e+01 -2.35946311e+01 14 3.35003344e+00 -1.76286670e+01 2.36352736e+01 | 3.35003344e+00 -1.76286670e+01 2.36352736e+01 15 -2.33609417e+00 3.25316722e+01 3.52300485e+01 | -2.33609417e+00 3.25316722e+01 3.52300485e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFT (Configuration in file "config-Cu-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 49.8590084192 2^p V(r_1,...,r_N) = 49.8590084192 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 -1.81384111e+01 -2.32365816e+01 -1.72205165e+01 | -1.81384111e+01 -2.32365816e+01 -1.72205165e+01 1 2.34109177e+01 2.66288836e+01 -2.74918310e+01 | 2.34109177e+01 2.66288836e+01 -2.74918310e+01 2 1.99380408e+01 -2.29130823e+01 2.10513692e+01 | 1.99380408e+01 -2.29130823e+01 2.10513692e+01 3 -2.52105475e+01 1.95207803e+01 2.36609783e+01 | -2.52105475e+01 1.95207803e+01 2.36609783e+01 4 -1.81384111e+01 -2.32365816e+01 -1.72205165e+01 | -1.81384111e+01 -2.32365816e+01 -1.72205165e+01 5 2.34109177e+01 2.66288836e+01 -2.74918310e+01 | 2.34109177e+01 2.66288836e+01 -2.74918310e+01 6 1.99380408e+01 -2.29130823e+01 2.10513692e+01 | 1.99380408e+01 -2.29130823e+01 2.10513692e+01 7 -2.52105475e+01 1.95207803e+01 2.36609783e+01 | -2.52105475e+01 1.95207803e+01 2.36609783e+01 8 -1.81384111e+01 -2.32365816e+01 -1.72205165e+01 | -1.81384111e+01 -2.32365816e+01 -1.72205165e+01 9 2.34109177e+01 2.66288836e+01 -2.74918310e+01 | 2.34109177e+01 2.66288836e+01 -2.74918310e+01 10 1.99380408e+01 -2.29130823e+01 2.10513692e+01 | 1.99380408e+01 -2.29130823e+01 2.10513692e+01 11 -2.52105475e+01 1.95207803e+01 2.36609783e+01 | -2.52105475e+01 1.95207803e+01 2.36609783e+01 12 -1.81384111e+01 -2.32365816e+01 -1.72205165e+01 | -1.81384111e+01 -2.32365816e+01 -1.72205165e+01 13 2.34109177e+01 2.66288836e+01 -2.74918310e+01 | 2.34109177e+01 2.66288836e+01 -2.74918310e+01 14 1.99380408e+01 -2.29130823e+01 2.10513692e+01 | 1.99380408e+01 -2.29130823e+01 2.10513692e+01 15 -2.52105475e+01 1.95207803e+01 2.36609783e+01 | -2.52105475e+01 1.95207803e+01 2.36609783e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = TFF (Configuration in file "config-Cu-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.1403259098 2^p V(r_1,...,r_N) = -2.1403259098 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 -1.12480398e+01 -7.95065870e+00 -1.65214866e+01 | -1.12480398e+01 -7.95065870e+00 -1.65214866e+01 1 9.94388139e+00 5.79291335e+00 -1.35071266e+01 | 9.94388139e+00 5.79291335e+00 -1.35071266e+01 2 1.46684591e+01 -5.03643081e+00 1.69337192e+01 | 1.46684591e+01 -5.03643081e+00 1.69337192e+01 3 -1.33643007e+01 7.19417615e+00 1.30948940e+01 | -1.33643007e+01 7.19417615e+00 1.30948940e+01 4 -1.12480398e+01 -7.95065870e+00 -1.65214866e+01 | -1.12480398e+01 -7.95065870e+00 -1.65214866e+01 5 9.94388139e+00 5.79291335e+00 -1.35071266e+01 | 9.94388139e+00 5.79291335e+00 -1.35071266e+01 6 1.46684591e+01 -5.03643081e+00 1.69337192e+01 | 1.46684591e+01 -5.03643081e+00 1.69337192e+01 7 -1.33643007e+01 7.19417615e+00 1.30948940e+01 | -1.33643007e+01 7.19417615e+00 1.30948940e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTT (Configuration in file "config-Cu-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 4.19514593273 2^p V(r_1,...,r_N) = 4.19514593273 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 -4.64783756e+00 -1.85376709e+00 -6.22198068e+00 | -4.64783756e+00 -1.85376709e+00 -6.22198068e+00 1 7.37495123e+00 1.61486461e+01 -3.65705935e+00 | 7.37495123e+00 1.61486461e+01 -3.65705935e+00 2 9.65458891e+00 -2.38480643e+01 4.28063697e+00 | 9.65458891e+00 -2.38480643e+01 4.28063697e+00 3 -1.23817026e+01 9.55318532e+00 5.59840306e+00 | -1.23817026e+01 9.55318532e+00 5.59840306e+00 4 -4.64783756e+00 -1.85376709e+00 -6.22198068e+00 | -4.64783756e+00 -1.85376709e+00 -6.22198068e+00 5 7.37495123e+00 1.61486461e+01 -3.65705935e+00 | 7.37495123e+00 1.61486461e+01 -3.65705935e+00 6 9.65458891e+00 -2.38480643e+01 4.28063697e+00 | 9.65458891e+00 -2.38480643e+01 4.28063697e+00 7 -1.23817026e+01 9.55318532e+00 5.59840306e+00 | -1.23817026e+01 9.55318532e+00 5.59840306e+00 8 -4.64783756e+00 -1.85376709e+00 -6.22198068e+00 | -4.64783756e+00 -1.85376709e+00 -6.22198068e+00 9 7.37495123e+00 1.61486461e+01 -3.65705935e+00 | 7.37495123e+00 1.61486461e+01 -3.65705935e+00 10 9.65458891e+00 -2.38480643e+01 4.28063697e+00 | 9.65458891e+00 -2.38480643e+01 4.28063697e+00 11 -1.23817026e+01 9.55318532e+00 5.59840306e+00 | -1.23817026e+01 9.55318532e+00 5.59840306e+00 12 -4.64783756e+00 -1.85376709e+00 -6.22198068e+00 | -4.64783756e+00 -1.85376709e+00 -6.22198068e+00 13 7.37495123e+00 1.61486461e+01 -3.65705935e+00 | 7.37495123e+00 1.61486461e+01 -3.65705935e+00 14 9.65458891e+00 -2.38480643e+01 4.28063697e+00 | 9.65458891e+00 -2.38480643e+01 4.28063697e+00 15 -1.23817026e+01 9.55318532e+00 5.59840306e+00 | -1.23817026e+01 9.55318532e+00 5.59840306e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FTF (Configuration in file "config-Cu-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -3.54379630202 2^p V(r_1,...,r_N) = -3.54379630202 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 -8.58328768e+00 -3.53980197e+00 -3.63402613e+00 | -8.58328768e+00 -3.53980197e+00 -3.63402613e+00 1 8.60839629e+00 3.96109039e+00 -7.94807602e+00 | 8.60839629e+00 3.96109039e+00 -7.94807602e+00 2 1.89661386e+01 -1.56516815e+01 4.15175617e+00 | 1.89661386e+01 -1.56516815e+01 4.15175617e+00 3 -1.89912472e+01 1.52303931e+01 7.43034598e+00 | -1.89912472e+01 1.52303931e+01 7.43034598e+00 4 -8.58328768e+00 -3.53980197e+00 -3.63402613e+00 | -8.58328768e+00 -3.53980197e+00 -3.63402613e+00 5 8.60839629e+00 3.96109039e+00 -7.94807602e+00 | 8.60839629e+00 3.96109039e+00 -7.94807602e+00 6 1.89661386e+01 -1.56516815e+01 4.15175617e+00 | 1.89661386e+01 -1.56516815e+01 4.15175617e+00 7 -1.89912472e+01 1.52303931e+01 7.43034598e+00 | -1.89912472e+01 1.52303931e+01 7.43034598e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cu, PBC = FFT (Configuration in file "config-Cu-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.45635022794 2^p V(r_1,...,r_N) = -9.45635022794 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 -3.33657768e+00 -1.37696823e+00 -1.96488187e+00 | -3.33657768e+00 -1.37696823e+00 -1.96488187e+00 1 4.75835139e+00 2.05995091e+01 -1.40341888e+01 | 4.75835139e+00 2.05995091e+01 -1.40341888e+01 2 1.09611189e+00 -2.05908413e+01 1.43732091e+01 | 1.09611189e+00 -2.05908413e+01 1.43732091e+01 3 -2.51788560e+00 1.36830039e+00 1.62586158e+00 | -2.51788560e+00 1.36830039e+00 1.62586158e+00 4 -3.33657768e+00 -1.37696823e+00 -1.96488187e+00 | -3.33657768e+00 -1.37696823e+00 -1.96488187e+00 5 4.75835139e+00 2.05995091e+01 -1.40341888e+01 | 4.75835139e+00 2.05995091e+01 -1.40341888e+01 6 1.09611189e+00 -2.05908413e+01 1.43732091e+01 | 1.09611189e+00 -2.05908413e+01 1.43732091e+01 7 -2.51788560e+00 1.36830039e+00 1.62586158e+00 | -2.51788560e+00 1.36830039e+00 1.62586158e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 4081.7730185 2^p V(r_1,...,r_N) = 4081.7730185 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 -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 | -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 1 3.15929540e+02 1.05572868e+02 -4.21327206e+02 | 3.15929540e+02 1.05572868e+02 -4.21327206e+02 2 3.06571397e+02 -6.04096847e+01 5.22021853e+02 | 3.06571397e+02 -6.04096847e+01 5.22021853e+02 3 -2.11700290e+02 3.23454592e+02 6.59618940e+01 | -2.11700290e+02 3.23454592e+02 6.59618940e+01 4 -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 | -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 5 3.15929540e+02 1.05572868e+02 -4.21327206e+02 | 3.15929540e+02 1.05572868e+02 -4.21327206e+02 6 3.06571397e+02 -6.04096847e+01 5.22021853e+02 | 3.06571397e+02 -6.04096847e+01 5.22021853e+02 7 -2.11700290e+02 3.23454592e+02 6.59618940e+01 | -2.11700290e+02 3.23454592e+02 6.59618940e+01 8 -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 | -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 9 3.15929540e+02 1.05572868e+02 -4.21327206e+02 | 3.15929540e+02 1.05572868e+02 -4.21327206e+02 10 3.06571397e+02 -6.04096847e+01 5.22021853e+02 | 3.06571397e+02 -6.04096847e+01 5.22021853e+02 11 -2.11700290e+02 3.23454592e+02 6.59618940e+01 | -2.11700290e+02 3.23454592e+02 6.59618940e+01 12 -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 | -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 13 3.15929540e+02 1.05572868e+02 -4.21327206e+02 | 3.15929540e+02 1.05572868e+02 -4.21327206e+02 14 3.06571397e+02 -6.04096847e+01 5.22021853e+02 | 3.06571397e+02 -6.04096847e+01 5.22021853e+02 15 -2.11700290e+02 3.23454592e+02 6.59618940e+01 | -2.11700290e+02 3.23454592e+02 6.59618940e+01 16 -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 | -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 17 3.15929540e+02 1.05572868e+02 -4.21327206e+02 | 3.15929540e+02 1.05572868e+02 -4.21327206e+02 18 3.06571397e+02 -6.04096847e+01 5.22021853e+02 | 3.06571397e+02 -6.04096847e+01 5.22021853e+02 19 -2.11700290e+02 3.23454592e+02 6.59618940e+01 | -2.11700290e+02 3.23454592e+02 6.59618940e+01 20 -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 | -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 21 3.15929540e+02 1.05572868e+02 -4.21327206e+02 | 3.15929540e+02 1.05572868e+02 -4.21327206e+02 22 3.06571397e+02 -6.04096847e+01 5.22021853e+02 | 3.06571397e+02 -6.04096847e+01 5.22021853e+02 23 -2.11700290e+02 3.23454592e+02 6.59618940e+01 | -2.11700290e+02 3.23454592e+02 6.59618940e+01 24 -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 | -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 25 3.15929540e+02 1.05572868e+02 -4.21327206e+02 | 3.15929540e+02 1.05572868e+02 -4.21327206e+02 26 3.06571397e+02 -6.04096847e+01 5.22021853e+02 | 3.06571397e+02 -6.04096847e+01 5.22021853e+02 27 -2.11700290e+02 3.23454592e+02 6.59618940e+01 | -2.11700290e+02 3.23454592e+02 6.59618940e+01 28 -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 | -4.10800648e+02 -3.68617775e+02 -1.66656541e+02 29 3.15929540e+02 1.05572868e+02 -4.21327206e+02 | 3.15929540e+02 1.05572868e+02 -4.21327206e+02 30 3.06571397e+02 -6.04096847e+01 5.22021853e+02 | 3.06571397e+02 -6.04096847e+01 5.22021853e+02 31 -2.11700290e+02 3.23454592e+02 6.59618940e+01 | -2.11700290e+02 3.23454592e+02 6.59618940e+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)) = 272.625335652 2^p V(r_1,...,r_N) = 272.625335652 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 -3.43186138e+01 -5.13056066e+01 -4.38046898e+01 | -3.43186138e+01 -5.13056066e+01 -4.38046898e+01 1 3.44764554e+01 5.09132516e+01 -4.40266269e+01 | 3.44764554e+01 5.09132516e+01 -4.40266269e+01 2 5.28382912e+00 -3.30814127e+01 4.61040052e+01 | 5.28382912e+00 -3.30814127e+01 4.61040052e+01 3 -5.44167076e+00 3.34737677e+01 4.17273115e+01 | -5.44167076e+00 3.34737677e+01 4.17273115e+01 4 -3.43186138e+01 -5.13056066e+01 -4.38046898e+01 | -3.43186138e+01 -5.13056066e+01 -4.38046898e+01 5 3.44764554e+01 5.09132516e+01 -4.40266269e+01 | 3.44764554e+01 5.09132516e+01 -4.40266269e+01 6 5.28382912e+00 -3.30814127e+01 4.61040052e+01 | 5.28382912e+00 -3.30814127e+01 4.61040052e+01 7 -5.44167076e+00 3.34737677e+01 4.17273115e+01 | -5.44167076e+00 3.34737677e+01 4.17273115e+01 8 -3.43186138e+01 -5.13056066e+01 -4.38046898e+01 | -3.43186138e+01 -5.13056066e+01 -4.38046898e+01 9 3.44764554e+01 5.09132516e+01 -4.40266269e+01 | 3.44764554e+01 5.09132516e+01 -4.40266269e+01 10 5.28382912e+00 -3.30814127e+01 4.61040052e+01 | 5.28382912e+00 -3.30814127e+01 4.61040052e+01 11 -5.44167076e+00 3.34737677e+01 4.17273115e+01 | -5.44167076e+00 3.34737677e+01 4.17273115e+01 12 -3.43186138e+01 -5.13056066e+01 -4.38046898e+01 | -3.43186138e+01 -5.13056066e+01 -4.38046898e+01 13 3.44764554e+01 5.09132516e+01 -4.40266269e+01 | 3.44764554e+01 5.09132516e+01 -4.40266269e+01 14 5.28382912e+00 -3.30814127e+01 4.61040052e+01 | 5.28382912e+00 -3.30814127e+01 4.61040052e+01 15 -5.44167076e+00 3.34737677e+01 4.17273115e+01 | -5.44167076e+00 3.34737677e+01 4.17273115e+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)) = 204.576165753 2^p V(r_1,...,r_N) = 204.576165753 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 -3.07638312e+01 -3.32330398e+01 -2.55168162e+01 | -3.07638312e+01 -3.32330398e+01 -2.55168162e+01 1 9.03799657e+00 4.50058995e+01 -3.93540843e+01 | 9.03799657e+00 4.50058995e+01 -3.93540843e+01 2 2.21023025e+01 -3.48503787e+01 5.04715706e+01 | 2.21023025e+01 -3.48503787e+01 5.04715706e+01 3 -3.76467857e-01 2.30775190e+01 1.43993300e+01 | -3.76467857e-01 2.30775190e+01 1.43993300e+01 4 -3.07638312e+01 -3.32330398e+01 -2.55168162e+01 | -3.07638312e+01 -3.32330398e+01 -2.55168162e+01 5 9.03799657e+00 4.50058995e+01 -3.93540843e+01 | 9.03799657e+00 4.50058995e+01 -3.93540843e+01 6 2.21023025e+01 -3.48503787e+01 5.04715706e+01 | 2.21023025e+01 -3.48503787e+01 5.04715706e+01 7 -3.76467857e-01 2.30775190e+01 1.43993300e+01 | -3.76467857e-01 2.30775190e+01 1.43993300e+01 8 -3.07638312e+01 -3.32330398e+01 -2.55168162e+01 | -3.07638312e+01 -3.32330398e+01 -2.55168162e+01 9 9.03799657e+00 4.50058995e+01 -3.93540843e+01 | 9.03799657e+00 4.50058995e+01 -3.93540843e+01 10 2.21023025e+01 -3.48503787e+01 5.04715706e+01 | 2.21023025e+01 -3.48503787e+01 5.04715706e+01 11 -3.76467857e-01 2.30775190e+01 1.43993300e+01 | -3.76467857e-01 2.30775190e+01 1.43993300e+01 12 -3.07638312e+01 -3.32330398e+01 -2.55168162e+01 | -3.07638312e+01 -3.32330398e+01 -2.55168162e+01 13 9.03799657e+00 4.50058995e+01 -3.93540843e+01 | 9.03799657e+00 4.50058995e+01 -3.93540843e+01 14 2.21023025e+01 -3.48503787e+01 5.04715706e+01 | 2.21023025e+01 -3.48503787e+01 5.04715706e+01 15 -3.76467857e-01 2.30775190e+01 1.43993300e+01 | -3.76467857e-01 2.30775190e+01 1.43993300e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 60.7583399134 2^p V(r_1,...,r_N) = 60.7583399134 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 -4.87879417e+00 -2.34664019e+01 -2.28662889e+01 | -4.87879417e+00 -2.34664019e+01 -2.28662889e+01 1 1.21867726e+01 2.91090812e+01 -1.75145666e+01 | 1.21867726e+01 2.91090812e+01 -1.75145666e+01 2 9.19420359e+00 -2.78767171e+01 1.47900412e+01 | 9.19420359e+00 -2.78767171e+01 1.47900412e+01 3 -1.65021820e+01 2.22340379e+01 2.55908143e+01 | -1.65021820e+01 2.22340379e+01 2.55908143e+01 4 -4.87879417e+00 -2.34664019e+01 -2.28662889e+01 | -4.87879417e+00 -2.34664019e+01 -2.28662889e+01 5 1.21867726e+01 2.91090812e+01 -1.75145666e+01 | 1.21867726e+01 2.91090812e+01 -1.75145666e+01 6 9.19420359e+00 -2.78767171e+01 1.47900412e+01 | 9.19420359e+00 -2.78767171e+01 1.47900412e+01 7 -1.65021820e+01 2.22340379e+01 2.55908143e+01 | -1.65021820e+01 2.22340379e+01 2.55908143e+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)) = 200.124073254 2^p V(r_1,...,r_N) = 200.124073254 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 -3.53284352e+01 2.25842757e+01 -1.98338534e+01 | -3.53284352e+01 2.25842757e+01 -1.98338534e+01 1 3.30891734e+01 -1.21085235e+01 -1.19251489e+01 | 3.30891734e+01 -1.21085235e+01 -1.19251489e+01 2 3.62107660e+01 2.12111292e+01 1.23889428e+01 | 3.62107660e+01 2.12111292e+01 1.23889428e+01 3 -3.39715042e+01 -3.16868815e+01 1.93700595e+01 | -3.39715042e+01 -3.16868815e+01 1.93700595e+01 4 -3.53284352e+01 2.25842757e+01 -1.98338534e+01 | -3.53284352e+01 2.25842757e+01 -1.98338534e+01 5 3.30891734e+01 -1.21085235e+01 -1.19251489e+01 | 3.30891734e+01 -1.21085235e+01 -1.19251489e+01 6 3.62107660e+01 2.12111292e+01 1.23889428e+01 | 3.62107660e+01 2.12111292e+01 1.23889428e+01 7 -3.39715042e+01 -3.16868815e+01 1.93700595e+01 | -3.39715042e+01 -3.16868815e+01 1.93700595e+01 8 -3.53284352e+01 2.25842757e+01 -1.98338534e+01 | -3.53284352e+01 2.25842757e+01 -1.98338534e+01 9 3.30891734e+01 -1.21085235e+01 -1.19251489e+01 | 3.30891734e+01 -1.21085235e+01 -1.19251489e+01 10 3.62107660e+01 2.12111292e+01 1.23889428e+01 | 3.62107660e+01 2.12111292e+01 1.23889428e+01 11 -3.39715042e+01 -3.16868815e+01 1.93700595e+01 | -3.39715042e+01 -3.16868815e+01 1.93700595e+01 12 -3.53284352e+01 2.25842757e+01 -1.98338534e+01 | -3.53284352e+01 2.25842757e+01 -1.98338534e+01 13 3.30891734e+01 -1.21085235e+01 -1.19251489e+01 | 3.30891734e+01 -1.21085235e+01 -1.19251489e+01 14 3.62107660e+01 2.12111292e+01 1.23889428e+01 | 3.62107660e+01 2.12111292e+01 1.23889428e+01 15 -3.39715042e+01 -3.16868815e+01 1.93700595e+01 | -3.39715042e+01 -3.16868815e+01 1.93700595e+01 ------------------------------------------------------------------------------------------------------------------------ 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)) = 73.0218351719 2^p V(r_1,...,r_N) = 73.0218351719 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 -3.31110569e+01 9.21847893e+00 -2.20097684e+01 | -3.31110569e+01 9.21847893e+00 -2.20097684e+01 1 3.41365974e+01 -1.59769108e+01 -3.07502119e+01 | 3.41365974e+01 -1.59769108e+01 -3.07502119e+01 2 2.36103580e+01 2.61317975e+00 2.01722431e+01 | 2.36103580e+01 2.61317975e+00 2.01722431e+01 3 -2.46358985e+01 4.14525212e+00 3.25877372e+01 | -2.46358985e+01 4.14525212e+00 3.25877372e+01 4 -3.31110569e+01 9.21847893e+00 -2.20097684e+01 | -3.31110569e+01 9.21847893e+00 -2.20097684e+01 5 3.41365974e+01 -1.59769108e+01 -3.07502119e+01 | 3.41365974e+01 -1.59769108e+01 -3.07502119e+01 6 2.36103580e+01 2.61317975e+00 2.01722431e+01 | 2.36103580e+01 2.61317975e+00 2.01722431e+01 7 -2.46358985e+01 4.14525212e+00 3.25877372e+01 | -2.46358985e+01 4.14525212e+00 3.25877372e+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)) = 30.17702914 2^p V(r_1,...,r_N) = 30.17702914 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 -1.13841721e+01 -2.10922137e+01 -1.35037741e+01 | -1.13841721e+01 -2.10922137e+01 -1.35037741e+01 1 1.22036160e+01 1.35361995e+01 -6.67553550e+00 | 1.22036160e+01 1.35361995e+01 -6.67553550e+00 2 1.61428834e+01 -9.99492143e+00 5.88628639e+00 | 1.61428834e+01 -9.99492143e+00 5.88628639e+00 3 -1.69623272e+01 1.75509356e+01 1.42930232e+01 | -1.69623272e+01 1.75509356e+01 1.42930232e+01 4 -1.13841721e+01 -2.10922137e+01 -1.35037741e+01 | -1.13841721e+01 -2.10922137e+01 -1.35037741e+01 5 1.22036160e+01 1.35361995e+01 -6.67553550e+00 | 1.22036160e+01 1.35361995e+01 -6.67553550e+00 6 1.61428834e+01 -9.99492143e+00 5.88628639e+00 | 1.61428834e+01 -9.99492143e+00 5.88628639e+00 7 -1.69623272e+01 1.75509356e+01 1.42930232e+01 | -1.69623272e+01 1.75509356e+01 1.42930232e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 4460.79308873 2^p V(r_1,...,r_N) = 4460.79308873 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 -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 | -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 1 4.32032712e+02 3.71685137e+02 -2.24284477e+02 | 4.32032712e+02 3.71685137e+02 -2.24284477e+02 2 7.75255877e+01 -3.47061757e+02 4.16725240e+02 | 7.75255877e+01 -3.47061757e+02 4.16725240e+02 3 -2.24881571e+02 1.94192063e+02 1.56075063e+02 | -2.24881571e+02 1.94192063e+02 1.56075063e+02 4 -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 | -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 5 4.32032712e+02 3.71685137e+02 -2.24284477e+02 | 4.32032712e+02 3.71685137e+02 -2.24284477e+02 6 7.75255877e+01 -3.47061757e+02 4.16725240e+02 | 7.75255877e+01 -3.47061757e+02 4.16725240e+02 7 -2.24881571e+02 1.94192063e+02 1.56075063e+02 | -2.24881571e+02 1.94192063e+02 1.56075063e+02 8 -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 | -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 9 4.32032712e+02 3.71685137e+02 -2.24284477e+02 | 4.32032712e+02 3.71685137e+02 -2.24284477e+02 10 7.75255877e+01 -3.47061757e+02 4.16725240e+02 | 7.75255877e+01 -3.47061757e+02 4.16725240e+02 11 -2.24881571e+02 1.94192063e+02 1.56075063e+02 | -2.24881571e+02 1.94192063e+02 1.56075063e+02 12 -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 | -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 13 4.32032712e+02 3.71685137e+02 -2.24284477e+02 | 4.32032712e+02 3.71685137e+02 -2.24284477e+02 14 7.75255877e+01 -3.47061757e+02 4.16725240e+02 | 7.75255877e+01 -3.47061757e+02 4.16725240e+02 15 -2.24881571e+02 1.94192063e+02 1.56075063e+02 | -2.24881571e+02 1.94192063e+02 1.56075063e+02 16 -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 | -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 17 4.32032712e+02 3.71685137e+02 -2.24284477e+02 | 4.32032712e+02 3.71685137e+02 -2.24284477e+02 18 7.75255877e+01 -3.47061757e+02 4.16725240e+02 | 7.75255877e+01 -3.47061757e+02 4.16725240e+02 19 -2.24881571e+02 1.94192063e+02 1.56075063e+02 | -2.24881571e+02 1.94192063e+02 1.56075063e+02 20 -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 | -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 21 4.32032712e+02 3.71685137e+02 -2.24284477e+02 | 4.32032712e+02 3.71685137e+02 -2.24284477e+02 22 7.75255877e+01 -3.47061757e+02 4.16725240e+02 | 7.75255877e+01 -3.47061757e+02 4.16725240e+02 23 -2.24881571e+02 1.94192063e+02 1.56075063e+02 | -2.24881571e+02 1.94192063e+02 1.56075063e+02 24 -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 | -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 25 4.32032712e+02 3.71685137e+02 -2.24284477e+02 | 4.32032712e+02 3.71685137e+02 -2.24284477e+02 26 7.75255877e+01 -3.47061757e+02 4.16725240e+02 | 7.75255877e+01 -3.47061757e+02 4.16725240e+02 27 -2.24881571e+02 1.94192063e+02 1.56075063e+02 | -2.24881571e+02 1.94192063e+02 1.56075063e+02 28 -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 | -2.84676729e+02 -2.18815442e+02 -3.48515826e+02 29 4.32032712e+02 3.71685137e+02 -2.24284477e+02 | 4.32032712e+02 3.71685137e+02 -2.24284477e+02 30 7.75255877e+01 -3.47061757e+02 4.16725240e+02 | 7.75255877e+01 -3.47061757e+02 4.16725240e+02 31 -2.24881571e+02 1.94192063e+02 1.56075063e+02 | -2.24881571e+02 1.94192063e+02 1.56075063e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 95.6078502366 2^p V(r_1,...,r_N) = 95.6078502366 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 5.98848421e+00 -1.87016525e+01 -2.41260358e+01 | 5.98848421e+00 -1.87016525e+01 -2.41260358e+01 1 -8.29200898e+00 1.67505981e+01 -2.35998710e+01 | -8.29200898e+00 1.67505981e+01 -2.35998710e+01 2 -2.65634011e-01 -7.04580859e+00 2.26201374e+01 | -2.65634011e-01 -7.04580859e+00 2.26201374e+01 3 2.56915879e+00 8.99686300e+00 2.51057693e+01 | 2.56915879e+00 8.99686300e+00 2.51057693e+01 4 5.98848421e+00 -1.87016525e+01 -2.41260358e+01 | 5.98848421e+00 -1.87016525e+01 -2.41260358e+01 5 -8.29200898e+00 1.67505981e+01 -2.35998710e+01 | -8.29200898e+00 1.67505981e+01 -2.35998710e+01 6 -2.65634011e-01 -7.04580859e+00 2.26201374e+01 | -2.65634011e-01 -7.04580859e+00 2.26201374e+01 7 2.56915879e+00 8.99686300e+00 2.51057693e+01 | 2.56915879e+00 8.99686300e+00 2.51057693e+01 8 5.98848421e+00 -1.87016525e+01 -2.41260358e+01 | 5.98848421e+00 -1.87016525e+01 -2.41260358e+01 9 -8.29200898e+00 1.67505981e+01 -2.35998710e+01 | -8.29200898e+00 1.67505981e+01 -2.35998710e+01 10 -2.65634011e-01 -7.04580859e+00 2.26201374e+01 | -2.65634011e-01 -7.04580859e+00 2.26201374e+01 11 2.56915879e+00 8.99686300e+00 2.51057693e+01 | 2.56915879e+00 8.99686300e+00 2.51057693e+01 12 5.98848421e+00 -1.87016525e+01 -2.41260358e+01 | 5.98848421e+00 -1.87016525e+01 -2.41260358e+01 13 -8.29200898e+00 1.67505981e+01 -2.35998710e+01 | -8.29200898e+00 1.67505981e+01 -2.35998710e+01 14 -2.65634011e-01 -7.04580859e+00 2.26201374e+01 | -2.65634011e-01 -7.04580859e+00 2.26201374e+01 15 2.56915879e+00 8.99686300e+00 2.51057693e+01 | 2.56915879e+00 8.99686300e+00 2.51057693e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 92.4246295245 2^p V(r_1,...,r_N) = 92.4246295245 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.99421723e+00 -1.79941352e+01 -8.86200900e+00 | 7.99421723e+00 -1.79941352e+01 -8.86200900e+00 1 2.07841209e+01 1.67435372e+01 1.95214643e+00 | 2.07841209e+01 1.67435372e+01 1.95214643e+00 2 -1.03519258e+01 -1.82016493e+01 8.56351418e+00 | -1.03519258e+01 -1.82016493e+01 8.56351418e+00 3 -1.84264123e+01 1.94522472e+01 -1.65365161e+00 | -1.84264123e+01 1.94522472e+01 -1.65365161e+00 4 7.99421723e+00 -1.79941352e+01 -8.86200900e+00 | 7.99421723e+00 -1.79941352e+01 -8.86200900e+00 5 2.07841209e+01 1.67435372e+01 1.95214643e+00 | 2.07841209e+01 1.67435372e+01 1.95214643e+00 6 -1.03519258e+01 -1.82016493e+01 8.56351418e+00 | -1.03519258e+01 -1.82016493e+01 8.56351418e+00 7 -1.84264123e+01 1.94522472e+01 -1.65365161e+00 | -1.84264123e+01 1.94522472e+01 -1.65365161e+00 8 7.99421723e+00 -1.79941352e+01 -8.86200900e+00 | 7.99421723e+00 -1.79941352e+01 -8.86200900e+00 9 2.07841209e+01 1.67435372e+01 1.95214643e+00 | 2.07841209e+01 1.67435372e+01 1.95214643e+00 10 -1.03519258e+01 -1.82016493e+01 8.56351418e+00 | -1.03519258e+01 -1.82016493e+01 8.56351418e+00 11 -1.84264123e+01 1.94522472e+01 -1.65365161e+00 | -1.84264123e+01 1.94522472e+01 -1.65365161e+00 12 7.99421723e+00 -1.79941352e+01 -8.86200900e+00 | 7.99421723e+00 -1.79941352e+01 -8.86200900e+00 13 2.07841209e+01 1.67435372e+01 1.95214643e+00 | 2.07841209e+01 1.67435372e+01 1.95214643e+00 14 -1.03519258e+01 -1.82016493e+01 8.56351418e+00 | -1.03519258e+01 -1.82016493e+01 8.56351418e+00 15 -1.84264123e+01 1.94522472e+01 -1.65365161e+00 | -1.84264123e+01 1.94522472e+01 -1.65365161e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = 44.9849867155 2^p V(r_1,...,r_N) = 44.9849867155 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 7.52138913e+00 -3.11406526e+01 -2.02331546e+01 | 7.52138913e+00 -3.11406526e+01 -2.02331546e+01 1 -5.15064431e+00 2.87730275e+01 -3.10350669e+01 | -5.15064431e+00 2.87730275e+01 -3.10350669e+01 2 -1.10847220e+01 -2.93929116e+01 3.26569883e+01 | -1.10847220e+01 -2.93929116e+01 3.26569883e+01 3 8.71397714e+00 3.17605367e+01 1.86112331e+01 | 8.71397714e+00 3.17605367e+01 1.86112331e+01 4 7.52138913e+00 -3.11406526e+01 -2.02331546e+01 | 7.52138913e+00 -3.11406526e+01 -2.02331546e+01 5 -5.15064431e+00 2.87730275e+01 -3.10350669e+01 | -5.15064431e+00 2.87730275e+01 -3.10350669e+01 6 -1.10847220e+01 -2.93929116e+01 3.26569883e+01 | -1.10847220e+01 -2.93929116e+01 3.26569883e+01 7 8.71397714e+00 3.17605367e+01 1.86112331e+01 | 8.71397714e+00 3.17605367e+01 1.86112331e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = 104.415443792 2^p V(r_1,...,r_N) = 104.415443792 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 -2.39639664e+01 -2.46648058e+00 -1.46542150e+01 | -2.39639664e+01 -2.46648058e+00 -1.46542150e+01 1 2.35144673e+01 2.45971013e+01 -2.54979393e+01 | 2.35144673e+01 2.45971013e+01 -2.54979393e+01 2 1.94478237e+01 -2.36675115e+01 2.88878233e+01 | 1.94478237e+01 -2.36675115e+01 2.88878233e+01 3 -1.89983245e+01 1.53689074e+00 1.12643310e+01 | -1.89983245e+01 1.53689074e+00 1.12643310e+01 4 -2.39639664e+01 -2.46648058e+00 -1.46542150e+01 | -2.39639664e+01 -2.46648058e+00 -1.46542150e+01 5 2.35144673e+01 2.45971013e+01 -2.54979393e+01 | 2.35144673e+01 2.45971013e+01 -2.54979393e+01 6 1.94478237e+01 -2.36675115e+01 2.88878233e+01 | 1.94478237e+01 -2.36675115e+01 2.88878233e+01 7 -1.89983245e+01 1.53689074e+00 1.12643310e+01 | -1.89983245e+01 1.53689074e+00 1.12643310e+01 8 -2.39639664e+01 -2.46648058e+00 -1.46542150e+01 | -2.39639664e+01 -2.46648058e+00 -1.46542150e+01 9 2.35144673e+01 2.45971013e+01 -2.54979393e+01 | 2.35144673e+01 2.45971013e+01 -2.54979393e+01 10 1.94478237e+01 -2.36675115e+01 2.88878233e+01 | 1.94478237e+01 -2.36675115e+01 2.88878233e+01 11 -1.89983245e+01 1.53689074e+00 1.12643310e+01 | -1.89983245e+01 1.53689074e+00 1.12643310e+01 12 -2.39639664e+01 -2.46648058e+00 -1.46542150e+01 | -2.39639664e+01 -2.46648058e+00 -1.46542150e+01 13 2.35144673e+01 2.45971013e+01 -2.54979393e+01 | 2.35144673e+01 2.45971013e+01 -2.54979393e+01 14 1.94478237e+01 -2.36675115e+01 2.88878233e+01 | 1.94478237e+01 -2.36675115e+01 2.88878233e+01 15 -1.89983245e+01 1.53689074e+00 1.12643310e+01 | -1.89983245e+01 1.53689074e+00 1.12643310e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 155.344015458 2^p V(r_1,...,r_N) = 155.344015458 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 -6.02475988e+01 3.45167858e+01 -5.67296649e+01 | -6.02475988e+01 3.45167858e+01 -5.67296649e+01 1 5.04956388e+01 -3.22551607e+00 -4.97810030e+01 | 5.04956388e+01 -3.22551607e+00 -4.97810030e+01 2 5.63078389e+01 4.91926017e+00 4.52884610e+01 | 5.63078389e+01 4.91926017e+00 4.52884610e+01 3 -4.65558788e+01 -3.62105298e+01 6.12222069e+01 | -4.65558788e+01 -3.62105298e+01 6.12222069e+01 4 -6.02475988e+01 3.45167858e+01 -5.67296649e+01 | -6.02475988e+01 3.45167858e+01 -5.67296649e+01 5 5.04956388e+01 -3.22551607e+00 -4.97810030e+01 | 5.04956388e+01 -3.22551607e+00 -4.97810030e+01 6 5.63078389e+01 4.91926017e+00 4.52884610e+01 | 5.63078389e+01 4.91926017e+00 4.52884610e+01 7 -4.65558788e+01 -3.62105298e+01 6.12222069e+01 | -4.65558788e+01 -3.62105298e+01 6.12222069e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 30.5190053324 2^p V(r_1,...,r_N) = 30.5190053324 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 -2.97587749e+01 -2.30289293e+01 -9.88710376e+00 | -2.97587749e+01 -2.30289293e+01 -9.88710376e+00 1 2.75027148e+01 2.17040496e+01 -4.68029216e+00 | 2.75027148e+01 2.17040496e+01 -4.68029216e+00 2 2.27406739e+01 -2.49707382e+01 4.02345227e+00 | 2.27406739e+01 -2.49707382e+01 4.02345227e+00 3 -2.04846138e+01 2.62956180e+01 1.05439436e+01 | -2.04846138e+01 2.62956180e+01 1.05439436e+01 4 -2.97587749e+01 -2.30289293e+01 -9.88710376e+00 | -2.97587749e+01 -2.30289293e+01 -9.88710376e+00 5 2.75027148e+01 2.17040496e+01 -4.68029216e+00 | 2.75027148e+01 2.17040496e+01 -4.68029216e+00 6 2.27406739e+01 -2.49707382e+01 4.02345227e+00 | 2.27406739e+01 -2.49707382e+01 4.02345227e+00 7 -2.04846138e+01 2.62956180e+01 1.05439436e+01 | -2.04846138e+01 2.62956180e+01 1.05439436e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mg Zr, PBC = TTT (Configuration in file "config-CuMgZr-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)) = 3072.25955342 2^p V(r_1,...,r_N) = 3072.25955342 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 -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 | -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 1 4.38138869e+02 1.71598318e+02 -2.39636152e+02 | 4.38138869e+02 1.71598318e+02 -2.39636152e+02 2 1.22879834e+02 -1.05128324e+02 1.43588189e+02 | 1.22879834e+02 -1.05128324e+02 1.43588189e+02 3 -1.74872053e+02 1.72022769e+02 5.30301662e+02 | -1.74872053e+02 1.72022769e+02 5.30301662e+02 4 -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 | -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 5 4.38138869e+02 1.71598318e+02 -2.39636152e+02 | 4.38138869e+02 1.71598318e+02 -2.39636152e+02 6 1.22879834e+02 -1.05128324e+02 1.43588189e+02 | 1.22879834e+02 -1.05128324e+02 1.43588189e+02 7 -1.74872053e+02 1.72022769e+02 5.30301662e+02 | -1.74872053e+02 1.72022769e+02 5.30301662e+02 8 -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 | -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 9 4.38138869e+02 1.71598318e+02 -2.39636152e+02 | 4.38138869e+02 1.71598318e+02 -2.39636152e+02 10 1.22879834e+02 -1.05128324e+02 1.43588189e+02 | 1.22879834e+02 -1.05128324e+02 1.43588189e+02 11 -1.74872053e+02 1.72022769e+02 5.30301662e+02 | -1.74872053e+02 1.72022769e+02 5.30301662e+02 12 -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 | -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 13 4.38138869e+02 1.71598318e+02 -2.39636152e+02 | 4.38138869e+02 1.71598318e+02 -2.39636152e+02 14 1.22879834e+02 -1.05128324e+02 1.43588189e+02 | 1.22879834e+02 -1.05128324e+02 1.43588189e+02 15 -1.74872053e+02 1.72022769e+02 5.30301662e+02 | -1.74872053e+02 1.72022769e+02 5.30301662e+02 16 -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 | -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 17 4.38138869e+02 1.71598318e+02 -2.39636152e+02 | 4.38138869e+02 1.71598318e+02 -2.39636152e+02 18 1.22879834e+02 -1.05128324e+02 1.43588189e+02 | 1.22879834e+02 -1.05128324e+02 1.43588189e+02 19 -1.74872053e+02 1.72022769e+02 5.30301662e+02 | -1.74872053e+02 1.72022769e+02 5.30301662e+02 20 -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 | -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 21 4.38138869e+02 1.71598318e+02 -2.39636152e+02 | 4.38138869e+02 1.71598318e+02 -2.39636152e+02 22 1.22879834e+02 -1.05128324e+02 1.43588189e+02 | 1.22879834e+02 -1.05128324e+02 1.43588189e+02 23 -1.74872053e+02 1.72022769e+02 5.30301662e+02 | -1.74872053e+02 1.72022769e+02 5.30301662e+02 24 -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 | -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 25 4.38138869e+02 1.71598318e+02 -2.39636152e+02 | 4.38138869e+02 1.71598318e+02 -2.39636152e+02 26 1.22879834e+02 -1.05128324e+02 1.43588189e+02 | 1.22879834e+02 -1.05128324e+02 1.43588189e+02 27 -1.74872053e+02 1.72022769e+02 5.30301662e+02 | -1.74872053e+02 1.72022769e+02 5.30301662e+02 28 -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 | -3.86146650e+02 -2.38492763e+02 -4.34253699e+02 29 4.38138869e+02 1.71598318e+02 -2.39636152e+02 | 4.38138869e+02 1.71598318e+02 -2.39636152e+02 30 1.22879834e+02 -1.05128324e+02 1.43588189e+02 | 1.22879834e+02 -1.05128324e+02 1.43588189e+02 31 -1.74872053e+02 1.72022769e+02 5.30301662e+02 | -1.74872053e+02 1.72022769e+02 5.30301662e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mg Zr, PBC = TTF (Configuration in file "config-CuMgZr-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)) = 137.888926899 2^p V(r_1,...,r_N) = 137.888926899 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 -1.94934967e+01 1.29821001e+01 -2.83930027e+01 | -1.94934967e+01 1.29821001e+01 -2.83930027e+01 1 1.82025960e+01 1.97811685e+01 -5.32797644e+01 | 1.82025960e+01 1.97811685e+01 -5.32797644e+01 2 2.93663101e+01 -4.28219607e+01 4.63609804e+01 | 2.93663101e+01 -4.28219607e+01 4.63609804e+01 3 -2.80754095e+01 1.00586922e+01 3.53117867e+01 | -2.80754095e+01 1.00586922e+01 3.53117867e+01 4 -1.94934967e+01 1.29821001e+01 -2.83930027e+01 | -1.94934967e+01 1.29821001e+01 -2.83930027e+01 5 1.82025960e+01 1.97811685e+01 -5.32797644e+01 | 1.82025960e+01 1.97811685e+01 -5.32797644e+01 6 2.93663101e+01 -4.28219607e+01 4.63609804e+01 | 2.93663101e+01 -4.28219607e+01 4.63609804e+01 7 -2.80754095e+01 1.00586922e+01 3.53117867e+01 | -2.80754095e+01 1.00586922e+01 3.53117867e+01 8 -1.94934967e+01 1.29821001e+01 -2.83930027e+01 | -1.94934967e+01 1.29821001e+01 -2.83930027e+01 9 1.82025960e+01 1.97811685e+01 -5.32797644e+01 | 1.82025960e+01 1.97811685e+01 -5.32797644e+01 10 2.93663101e+01 -4.28219607e+01 4.63609804e+01 | 2.93663101e+01 -4.28219607e+01 4.63609804e+01 11 -2.80754095e+01 1.00586922e+01 3.53117867e+01 | -2.80754095e+01 1.00586922e+01 3.53117867e+01 12 -1.94934967e+01 1.29821001e+01 -2.83930027e+01 | -1.94934967e+01 1.29821001e+01 -2.83930027e+01 13 1.82025960e+01 1.97811685e+01 -5.32797644e+01 | 1.82025960e+01 1.97811685e+01 -5.32797644e+01 14 2.93663101e+01 -4.28219607e+01 4.63609804e+01 | 2.93663101e+01 -4.28219607e+01 4.63609804e+01 15 -2.80754095e+01 1.00586922e+01 3.53117867e+01 | -2.80754095e+01 1.00586922e+01 3.53117867e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mg Zr, PBC = TFT (Configuration in file "config-CuMgZr-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)) = 89.7477056788 2^p V(r_1,...,r_N) = 89.7477056788 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 -5.14954835e+00 -2.05717392e+01 -7.53123148e+00 | -5.14954835e+00 -2.05717392e+01 -7.53123148e+00 1 2.15881431e+01 2.83623623e+01 -2.16012196e+01 | 2.15881431e+01 2.83623623e+01 -2.16012196e+01 2 2.47928430e+01 -4.19016836e+01 1.27964184e+01 | 2.47928430e+01 -4.19016836e+01 1.27964184e+01 3 -4.12314378e+01 3.41110605e+01 1.63360327e+01 | -4.12314378e+01 3.41110605e+01 1.63360327e+01 4 -5.14954835e+00 -2.05717392e+01 -7.53123148e+00 | -5.14954835e+00 -2.05717392e+01 -7.53123148e+00 5 2.15881431e+01 2.83623623e+01 -2.16012196e+01 | 2.15881431e+01 2.83623623e+01 -2.16012196e+01 6 2.47928430e+01 -4.19016836e+01 1.27964184e+01 | 2.47928430e+01 -4.19016836e+01 1.27964184e+01 7 -4.12314378e+01 3.41110605e+01 1.63360327e+01 | -4.12314378e+01 3.41110605e+01 1.63360327e+01 8 -5.14954835e+00 -2.05717392e+01 -7.53123148e+00 | -5.14954835e+00 -2.05717392e+01 -7.53123148e+00 9 2.15881431e+01 2.83623623e+01 -2.16012196e+01 | 2.15881431e+01 2.83623623e+01 -2.16012196e+01 10 2.47928430e+01 -4.19016836e+01 1.27964184e+01 | 2.47928430e+01 -4.19016836e+01 1.27964184e+01 11 -4.12314378e+01 3.41110605e+01 1.63360327e+01 | -4.12314378e+01 3.41110605e+01 1.63360327e+01 12 -5.14954835e+00 -2.05717392e+01 -7.53123148e+00 | -5.14954835e+00 -2.05717392e+01 -7.53123148e+00 13 2.15881431e+01 2.83623623e+01 -2.16012196e+01 | 2.15881431e+01 2.83623623e+01 -2.16012196e+01 14 2.47928430e+01 -4.19016836e+01 1.27964184e+01 | 2.47928430e+01 -4.19016836e+01 1.27964184e+01 15 -4.12314378e+01 3.41110605e+01 1.63360327e+01 | -4.12314378e+01 3.41110605e+01 1.63360327e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mg Zr, PBC = TFF (Configuration in file "config-CuMgZr-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)) = 45.8367020073 2^p V(r_1,...,r_N) = 45.8367020073 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 -1.22174458e+01 -1.99859463e+01 -9.38011552e+00 | -1.22174458e+01 -1.99859463e+01 -9.38011552e+00 1 1.38889293e+01 2.07846207e+01 -1.41196649e+01 | 1.38889293e+01 2.07846207e+01 -1.41196649e+01 2 5.87659826e+01 -6.30871771e+01 2.28307205e+00 | 5.87659826e+01 -6.30871771e+01 2.28307205e+00 3 -6.04374660e+01 6.22885027e+01 2.12167084e+01 | -6.04374660e+01 6.22885027e+01 2.12167084e+01 4 -1.22174458e+01 -1.99859463e+01 -9.38011552e+00 | -1.22174458e+01 -1.99859463e+01 -9.38011552e+00 5 1.38889293e+01 2.07846207e+01 -1.41196649e+01 | 1.38889293e+01 2.07846207e+01 -1.41196649e+01 6 5.87659826e+01 -6.30871771e+01 2.28307205e+00 | 5.87659826e+01 -6.30871771e+01 2.28307205e+00 7 -6.04374660e+01 6.22885027e+01 2.12167084e+01 | -6.04374660e+01 6.22885027e+01 2.12167084e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mg Zr, PBC = FTT (Configuration in file "config-CuMgZr-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)) = 85.3236483374 2^p V(r_1,...,r_N) = 85.3236483374 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 -1.35481330e+01 -7.03173043e+00 -6.94831663e+00 | -1.35481330e+01 -7.03173043e+00 -6.94831663e+00 1 2.97524283e+01 1.53877738e+01 -2.65208003e+01 | 2.97524283e+01 1.53877738e+01 -2.65208003e+01 2 2.26011469e+01 -2.26311885e+01 1.93267258e+01 | 2.26011469e+01 -2.26311885e+01 1.93267258e+01 3 -3.88054422e+01 1.42751451e+01 1.41423912e+01 | -3.88054422e+01 1.42751451e+01 1.41423912e+01 4 -1.35481330e+01 -7.03173043e+00 -6.94831663e+00 | -1.35481330e+01 -7.03173043e+00 -6.94831663e+00 5 2.97524283e+01 1.53877738e+01 -2.65208003e+01 | 2.97524283e+01 1.53877738e+01 -2.65208003e+01 6 2.26011469e+01 -2.26311885e+01 1.93267258e+01 | 2.26011469e+01 -2.26311885e+01 1.93267258e+01 7 -3.88054422e+01 1.42751451e+01 1.41423912e+01 | -3.88054422e+01 1.42751451e+01 1.41423912e+01 8 -1.35481330e+01 -7.03173043e+00 -6.94831663e+00 | -1.35481330e+01 -7.03173043e+00 -6.94831663e+00 9 2.97524283e+01 1.53877738e+01 -2.65208003e+01 | 2.97524283e+01 1.53877738e+01 -2.65208003e+01 10 2.26011469e+01 -2.26311885e+01 1.93267258e+01 | 2.26011469e+01 -2.26311885e+01 1.93267258e+01 11 -3.88054422e+01 1.42751451e+01 1.41423912e+01 | -3.88054422e+01 1.42751451e+01 1.41423912e+01 12 -1.35481330e+01 -7.03173043e+00 -6.94831663e+00 | -1.35481330e+01 -7.03173043e+00 -6.94831663e+00 13 2.97524283e+01 1.53877738e+01 -2.65208003e+01 | 2.97524283e+01 1.53877738e+01 -2.65208003e+01 14 2.26011469e+01 -2.26311885e+01 1.93267258e+01 | 2.26011469e+01 -2.26311885e+01 1.93267258e+01 15 -3.88054422e+01 1.42751451e+01 1.41423912e+01 | -3.88054422e+01 1.42751451e+01 1.41423912e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mg Zr, PBC = FTF (Configuration in file "config-CuMgZr-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)) = 35.3320125221 2^p V(r_1,...,r_N) = 35.3320125221 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 -2.27127412e+01 4.74065753e+00 -2.58535748e+01 | -2.27127412e+01 4.74065753e+00 -2.58535748e+01 1 2.28563785e+01 -3.51925615e+00 -1.57244467e+01 | 2.28563785e+01 -3.51925615e+00 -1.57244467e+01 2 3.53417182e+01 1.90903408e+01 1.78180233e+01 | 3.53417182e+01 1.90903408e+01 1.78180233e+01 3 -3.54853555e+01 -2.03117422e+01 2.37599982e+01 | -3.54853555e+01 -2.03117422e+01 2.37599982e+01 4 -2.27127412e+01 4.74065753e+00 -2.58535748e+01 | -2.27127412e+01 4.74065753e+00 -2.58535748e+01 5 2.28563785e+01 -3.51925615e+00 -1.57244467e+01 | 2.28563785e+01 -3.51925615e+00 -1.57244467e+01 6 3.53417182e+01 1.90903408e+01 1.78180233e+01 | 3.53417182e+01 1.90903408e+01 1.78180233e+01 7 -3.54853555e+01 -2.03117422e+01 2.37599982e+01 | -3.54853555e+01 -2.03117422e+01 2.37599982e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cu Mg Zr, PBC = FFT (Configuration in file "config-CuMgZr-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)) = 59.7147471084 2^p V(r_1,...,r_N) = 59.7147471084 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 -3.21382803e+01 -5.54249682e+01 -5.42602905e+01 | -3.21382803e+01 -5.54249682e+01 -5.42602905e+01 1 3.75334678e+01 2.46708396e+01 -1.23083915e+01 | 3.75334678e+01 2.46708396e+01 -1.23083915e+01 2 1.24326466e+01 -1.95375964e+01 6.98961987e+00 | 1.24326466e+01 -1.95375964e+01 6.98961987e+00 3 -1.78278341e+01 5.02917250e+01 5.95790622e+01 | -1.78278341e+01 5.02917250e+01 5.95790622e+01 4 -3.21382803e+01 -5.54249682e+01 -5.42602905e+01 | -3.21382803e+01 -5.54249682e+01 -5.42602905e+01 5 3.75334678e+01 2.46708396e+01 -1.23083915e+01 | 3.75334678e+01 2.46708396e+01 -1.23083915e+01 6 1.24326466e+01 -1.95375964e+01 6.98961987e+00 | 1.24326466e+01 -1.95375964e+01 6.98961987e+00 7 -1.78278341e+01 5.02917250e+01 5.95790622e+01 | -1.78278341e+01 5.02917250e+01 5.95790622e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: P Comment: Periodic boundary conditions were correctly supported for all configurations that the model was able to compute.