!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_JangSeolLee_2019_CaZnMg__MO_708495328010_001 Supported species : Ca Mg Zn random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTT (Configuration in file "config-Ca-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)) = 1052.467168064489 2^p V(r_1,...,r_N) = 1052.4671680644892 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 8.33469825e+00 3.73374029e+00 8.45317396e+00 | 8.33469825e+00 3.73374029e+00 8.45317396e+00 1 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 | 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 2 -1.50331469e+01 -5.80661470e+00 1.26108604e+01 | -1.50331469e+01 -5.80661470e+00 1.26108604e+01 3 -1.02016371e+00 7.80921729e+00 -2.02875722e+00 | -1.02016371e+00 7.80921729e+00 -2.02875722e+00 4 8.33469825e+00 3.73374029e+00 8.45317396e+00 | 8.33469825e+00 3.73374029e+00 8.45317396e+00 5 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 | 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 6 -1.50331469e+01 -5.80661470e+00 1.26108604e+01 | -1.50331469e+01 -5.80661470e+00 1.26108604e+01 7 -1.02016371e+00 7.80921729e+00 -2.02875722e+00 | -1.02016371e+00 7.80921729e+00 -2.02875722e+00 8 8.33469825e+00 3.73374029e+00 8.45317396e+00 | 8.33469825e+00 3.73374029e+00 8.45317396e+00 9 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 | 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 10 -1.50331469e+01 -5.80661470e+00 1.26108604e+01 | -1.50331469e+01 -5.80661470e+00 1.26108604e+01 11 -1.02016371e+00 7.80921729e+00 -2.02875722e+00 | -1.02016371e+00 7.80921729e+00 -2.02875722e+00 12 8.33469825e+00 3.73374029e+00 8.45317396e+00 | 8.33469825e+00 3.73374029e+00 8.45317396e+00 13 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 | 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 14 -1.50331469e+01 -5.80661470e+00 1.26108604e+01 | -1.50331469e+01 -5.80661470e+00 1.26108604e+01 15 -1.02016371e+00 7.80921729e+00 -2.02875722e+00 | -1.02016371e+00 7.80921729e+00 -2.02875722e+00 16 8.33469825e+00 3.73374029e+00 8.45317396e+00 | 8.33469825e+00 3.73374029e+00 8.45317396e+00 17 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 | 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 18 -1.50331469e+01 -5.80661470e+00 1.26108604e+01 | -1.50331469e+01 -5.80661470e+00 1.26108604e+01 19 -1.02016371e+00 7.80921729e+00 -2.02875722e+00 | -1.02016371e+00 7.80921729e+00 -2.02875722e+00 20 8.33469825e+00 3.73374029e+00 8.45317396e+00 | 8.33469825e+00 3.73374029e+00 8.45317396e+00 21 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 | 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 22 -1.50331469e+01 -5.80661470e+00 1.26108604e+01 | -1.50331469e+01 -5.80661470e+00 1.26108604e+01 23 -1.02016371e+00 7.80921729e+00 -2.02875722e+00 | -1.02016371e+00 7.80921729e+00 -2.02875722e+00 24 8.33469825e+00 3.73374029e+00 8.45317396e+00 | 8.33469825e+00 3.73374029e+00 8.45317396e+00 25 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 | 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 26 -1.50331469e+01 -5.80661470e+00 1.26108604e+01 | -1.50331469e+01 -5.80661470e+00 1.26108604e+01 27 -1.02016371e+00 7.80921729e+00 -2.02875722e+00 | -1.02016371e+00 7.80921729e+00 -2.02875722e+00 28 8.33469825e+00 3.73374029e+00 8.45317396e+00 | 8.33469825e+00 3.73374029e+00 8.45317396e+00 29 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 | 7.71861232e+00 -5.73634288e+00 -1.90352772e+01 30 -1.50331469e+01 -5.80661470e+00 1.26108604e+01 | -1.50331469e+01 -5.80661470e+00 1.26108604e+01 31 -1.02016371e+00 7.80921729e+00 -2.02875722e+00 | -1.02016371e+00 7.80921729e+00 -2.02875722e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TTF (Configuration in file "config-Ca-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)) = 324.2511015646287 2^p V(r_1,...,r_N) = 324.25110156462864 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 -8.51168521e+00 -3.97621984e+00 -4.70815123e+01 | -8.51168521e+00 -3.97621984e+00 -4.70815123e+01 1 3.41484082e-01 -5.91279659e+00 -2.52256616e+01 | 3.41484082e-01 -5.91279659e+00 -2.52256616e+01 2 5.57448387e+00 1.92420886e+00 2.91849247e+01 | 5.57448387e+00 1.92420886e+00 2.91849247e+01 3 2.59571725e+00 7.96480757e+00 4.31222491e+01 | 2.59571725e+00 7.96480757e+00 4.31222491e+01 4 -8.51168521e+00 -3.97621984e+00 -4.70815123e+01 | -8.51168521e+00 -3.97621984e+00 -4.70815123e+01 5 3.41484082e-01 -5.91279659e+00 -2.52256616e+01 | 3.41484082e-01 -5.91279659e+00 -2.52256616e+01 6 5.57448387e+00 1.92420886e+00 2.91849247e+01 | 5.57448387e+00 1.92420886e+00 2.91849247e+01 7 2.59571725e+00 7.96480757e+00 4.31222491e+01 | 2.59571725e+00 7.96480757e+00 4.31222491e+01 8 -8.51168521e+00 -3.97621984e+00 -4.70815123e+01 | -8.51168521e+00 -3.97621984e+00 -4.70815123e+01 9 3.41484082e-01 -5.91279659e+00 -2.52256616e+01 | 3.41484082e-01 -5.91279659e+00 -2.52256616e+01 10 5.57448387e+00 1.92420886e+00 2.91849247e+01 | 5.57448387e+00 1.92420886e+00 2.91849247e+01 11 2.59571725e+00 7.96480757e+00 4.31222491e+01 | 2.59571725e+00 7.96480757e+00 4.31222491e+01 12 -8.51168521e+00 -3.97621984e+00 -4.70815123e+01 | -8.51168521e+00 -3.97621984e+00 -4.70815123e+01 13 3.41484082e-01 -5.91279659e+00 -2.52256616e+01 | 3.41484082e-01 -5.91279659e+00 -2.52256616e+01 14 5.57448387e+00 1.92420886e+00 2.91849247e+01 | 5.57448387e+00 1.92420886e+00 2.91849247e+01 15 2.59571725e+00 7.96480757e+00 4.31222491e+01 | 2.59571725e+00 7.96480757e+00 4.31222491e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFT (Configuration in file "config-Ca-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)) = 414.1476799191663 2^p V(r_1,...,r_N) = 414.14767991916625 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 2.30162466e+01 -3.73881581e+01 -1.34956382e+01 | 2.30162466e+01 -3.73881581e+01 -1.34956382e+01 1 -8.60652450e+00 5.11960237e+01 -9.59635554e+00 | -8.60652450e+00 5.11960237e+01 -9.59635554e+00 2 -1.70680306e+01 -4.49639155e+01 5.15408981e-01 | -1.70680306e+01 -4.49639155e+01 5.15408981e-01 3 2.65830850e+00 3.11560499e+01 2.25765847e+01 | 2.65830850e+00 3.11560499e+01 2.25765847e+01 4 2.30162466e+01 -3.73881581e+01 -1.34956382e+01 | 2.30162466e+01 -3.73881581e+01 -1.34956382e+01 5 -8.60652450e+00 5.11960237e+01 -9.59635554e+00 | -8.60652450e+00 5.11960237e+01 -9.59635554e+00 6 -1.70680306e+01 -4.49639155e+01 5.15408981e-01 | -1.70680306e+01 -4.49639155e+01 5.15408981e-01 7 2.65830850e+00 3.11560499e+01 2.25765847e+01 | 2.65830850e+00 3.11560499e+01 2.25765847e+01 8 2.30162466e+01 -3.73881581e+01 -1.34956382e+01 | 2.30162466e+01 -3.73881581e+01 -1.34956382e+01 9 -8.60652450e+00 5.11960237e+01 -9.59635554e+00 | -8.60652450e+00 5.11960237e+01 -9.59635554e+00 10 -1.70680306e+01 -4.49639155e+01 5.15408981e-01 | -1.70680306e+01 -4.49639155e+01 5.15408981e-01 11 2.65830850e+00 3.11560499e+01 2.25765847e+01 | 2.65830850e+00 3.11560499e+01 2.25765847e+01 12 2.30162466e+01 -3.73881581e+01 -1.34956382e+01 | 2.30162466e+01 -3.73881581e+01 -1.34956382e+01 13 -8.60652450e+00 5.11960237e+01 -9.59635554e+00 | -8.60652450e+00 5.11960237e+01 -9.59635554e+00 14 -1.70680306e+01 -4.49639155e+01 5.15408981e-01 | -1.70680306e+01 -4.49639155e+01 5.15408981e-01 15 2.65830850e+00 3.11560499e+01 2.25765847e+01 | 2.65830850e+00 3.11560499e+01 2.25765847e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = TFF (Configuration in file "config-Ca-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)) = 153.36394199572032 2^p V(r_1,...,r_N) = 153.36394199572032 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 -3.17075188e+01 -2.94902468e+01 -3.05941066e+01 | -3.17075188e+01 -2.94902468e+01 -3.05941066e+01 1 1.66987596e+01 4.60588352e+01 -3.33045021e+01 | 1.66987596e+01 4.60588352e+01 -3.33045021e+01 2 2.59993893e+01 -3.90048861e+01 5.00715189e+01 | 2.59993893e+01 -3.90048861e+01 5.00715189e+01 3 -1.09906301e+01 2.24362977e+01 1.38270897e+01 | -1.09906301e+01 2.24362977e+01 1.38270897e+01 4 -3.17075188e+01 -2.94902468e+01 -3.05941066e+01 | -3.17075188e+01 -2.94902468e+01 -3.05941066e+01 5 1.66987596e+01 4.60588352e+01 -3.33045021e+01 | 1.66987596e+01 4.60588352e+01 -3.33045021e+01 6 2.59993893e+01 -3.90048861e+01 5.00715189e+01 | 2.59993893e+01 -3.90048861e+01 5.00715189e+01 7 -1.09906301e+01 2.24362977e+01 1.38270897e+01 | -1.09906301e+01 2.24362977e+01 1.38270897e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTT (Configuration in file "config-Ca-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)) = 363.6553414155317 2^p V(r_1,...,r_N) = 363.65534141553184 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 -4.03579358e+01 1.63693631e+00 -2.66528436e+00 | -4.03579358e+01 1.63693631e+00 -2.66528436e+00 1 3.74340195e+01 -2.19949415e+00 -2.40218872e+00 | 3.74340195e+01 -2.19949415e+00 -2.40218872e+00 2 4.23727737e+01 2.90324027e+00 9.65659213e-01 | 4.23727737e+01 2.90324027e+00 9.65659213e-01 3 -3.94488575e+01 -2.34068243e+00 4.10181386e+00 | -3.94488575e+01 -2.34068243e+00 4.10181386e+00 4 -4.03579358e+01 1.63693631e+00 -2.66528436e+00 | -4.03579358e+01 1.63693631e+00 -2.66528436e+00 5 3.74340195e+01 -2.19949415e+00 -2.40218872e+00 | 3.74340195e+01 -2.19949415e+00 -2.40218872e+00 6 4.23727737e+01 2.90324027e+00 9.65659213e-01 | 4.23727737e+01 2.90324027e+00 9.65659213e-01 7 -3.94488575e+01 -2.34068243e+00 4.10181386e+00 | -3.94488575e+01 -2.34068243e+00 4.10181386e+00 8 -4.03579358e+01 1.63693631e+00 -2.66528436e+00 | -4.03579358e+01 1.63693631e+00 -2.66528436e+00 9 3.74340195e+01 -2.19949415e+00 -2.40218872e+00 | 3.74340195e+01 -2.19949415e+00 -2.40218872e+00 10 4.23727737e+01 2.90324027e+00 9.65659213e-01 | 4.23727737e+01 2.90324027e+00 9.65659213e-01 11 -3.94488575e+01 -2.34068243e+00 4.10181386e+00 | -3.94488575e+01 -2.34068243e+00 4.10181386e+00 12 -4.03579358e+01 1.63693631e+00 -2.66528436e+00 | -4.03579358e+01 1.63693631e+00 -2.66528436e+00 13 3.74340195e+01 -2.19949415e+00 -2.40218872e+00 | 3.74340195e+01 -2.19949415e+00 -2.40218872e+00 14 4.23727737e+01 2.90324027e+00 9.65659213e-01 | 4.23727737e+01 2.90324027e+00 9.65659213e-01 15 -3.94488575e+01 -2.34068243e+00 4.10181386e+00 | -3.94488575e+01 -2.34068243e+00 4.10181386e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FTF (Configuration in file "config-Ca-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)) = 189.42679536330903 2^p V(r_1,...,r_N) = 189.42679536330903 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 -4.23645152e+01 -1.71857638e+01 -5.22361199e+01 | -4.23645152e+01 -1.71857638e+01 -5.22361199e+01 1 3.67556119e+01 2.26061680e+01 -3.37994243e+01 | 3.67556119e+01 2.26061680e+01 -3.37994243e+01 2 6.05255790e+01 -2.88471130e+01 4.25824472e+01 | 6.05255790e+01 -2.88471130e+01 4.25824472e+01 3 -5.49166757e+01 2.34267088e+01 4.34530970e+01 | -5.49166757e+01 2.34267088e+01 4.34530970e+01 4 -4.23645152e+01 -1.71857638e+01 -5.22361199e+01 | -4.23645152e+01 -1.71857638e+01 -5.22361199e+01 5 3.67556119e+01 2.26061680e+01 -3.37994243e+01 | 3.67556119e+01 2.26061680e+01 -3.37994243e+01 6 6.05255790e+01 -2.88471130e+01 4.25824472e+01 | 6.05255790e+01 -2.88471130e+01 4.25824472e+01 7 -5.49166757e+01 2.34267088e+01 4.34530970e+01 | -5.49166757e+01 2.34267088e+01 4.34530970e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ca, PBC = FFT (Configuration in file "config-Ca-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)) = 134.48822218165967 2^p V(r_1,...,r_N) = 134.4882221816597 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 -3.15914562e+01 -3.76844296e+01 8.12365518e+00 | -3.15914562e+01 -3.76844296e+01 8.12365518e+00 1 3.41696200e+01 4.46076076e+01 1.44574855e+01 | 3.41696200e+01 4.46076076e+01 1.44574855e+01 2 2.34695428e+01 -3.74301657e+01 -1.70256381e+01 | 2.34695428e+01 -3.74301657e+01 -1.70256381e+01 3 -2.60477066e+01 3.05069878e+01 -5.55550253e+00 | -2.60477066e+01 3.05069878e+01 -5.55550253e+00 4 -3.15914562e+01 -3.76844296e+01 8.12365518e+00 | -3.15914562e+01 -3.76844296e+01 8.12365518e+00 5 3.41696200e+01 4.46076076e+01 1.44574855e+01 | 3.41696200e+01 4.46076076e+01 1.44574855e+01 6 2.34695428e+01 -3.74301657e+01 -1.70256381e+01 | 2.34695428e+01 -3.74301657e+01 -1.70256381e+01 7 -2.60477066e+01 3.05069878e+01 -5.55550253e+00 | -2.60477066e+01 3.05069878e+01 -5.55550253e+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)) = 343.258868958331 2^p V(r_1,...,r_N) = 343.2588689583311 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 -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 | -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 1 1.34715418e+01 1.09009887e+01 -7.19140982e+00 | 1.34715418e+01 1.09009887e+01 -7.19140982e+00 2 1.23231194e+01 -4.71032200e+00 8.01125086e+00 | 1.23231194e+01 -4.71032200e+00 8.01125086e+00 3 -1.15853780e+01 1.79060296e+00 6.23983847e+00 | -1.15853780e+01 1.79060296e+00 6.23983847e+00 4 -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 | -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 5 1.34715418e+01 1.09009887e+01 -7.19140982e+00 | 1.34715418e+01 1.09009887e+01 -7.19140982e+00 6 1.23231194e+01 -4.71032200e+00 8.01125086e+00 | 1.23231194e+01 -4.71032200e+00 8.01125086e+00 7 -1.15853780e+01 1.79060296e+00 6.23983847e+00 | -1.15853780e+01 1.79060296e+00 6.23983847e+00 8 -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 | -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 9 1.34715418e+01 1.09009887e+01 -7.19140982e+00 | 1.34715418e+01 1.09009887e+01 -7.19140982e+00 10 1.23231194e+01 -4.71032200e+00 8.01125086e+00 | 1.23231194e+01 -4.71032200e+00 8.01125086e+00 11 -1.15853780e+01 1.79060296e+00 6.23983847e+00 | -1.15853780e+01 1.79060296e+00 6.23983847e+00 12 -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 | -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 13 1.34715418e+01 1.09009887e+01 -7.19140982e+00 | 1.34715418e+01 1.09009887e+01 -7.19140982e+00 14 1.23231194e+01 -4.71032200e+00 8.01125086e+00 | 1.23231194e+01 -4.71032200e+00 8.01125086e+00 15 -1.15853780e+01 1.79060296e+00 6.23983847e+00 | -1.15853780e+01 1.79060296e+00 6.23983847e+00 16 -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 | -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 17 1.34715418e+01 1.09009887e+01 -7.19140982e+00 | 1.34715418e+01 1.09009887e+01 -7.19140982e+00 18 1.23231194e+01 -4.71032200e+00 8.01125086e+00 | 1.23231194e+01 -4.71032200e+00 8.01125086e+00 19 -1.15853780e+01 1.79060296e+00 6.23983847e+00 | -1.15853780e+01 1.79060296e+00 6.23983847e+00 20 -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 | -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 21 1.34715418e+01 1.09009887e+01 -7.19140982e+00 | 1.34715418e+01 1.09009887e+01 -7.19140982e+00 22 1.23231194e+01 -4.71032200e+00 8.01125086e+00 | 1.23231194e+01 -4.71032200e+00 8.01125086e+00 23 -1.15853780e+01 1.79060296e+00 6.23983847e+00 | -1.15853780e+01 1.79060296e+00 6.23983847e+00 24 -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 | -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 25 1.34715418e+01 1.09009887e+01 -7.19140982e+00 | 1.34715418e+01 1.09009887e+01 -7.19140982e+00 26 1.23231194e+01 -4.71032200e+00 8.01125086e+00 | 1.23231194e+01 -4.71032200e+00 8.01125086e+00 27 -1.15853780e+01 1.79060296e+00 6.23983847e+00 | -1.15853780e+01 1.79060296e+00 6.23983847e+00 28 -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 | -1.42092833e+01 -7.98126968e+00 -7.05967951e+00 29 1.34715418e+01 1.09009887e+01 -7.19140982e+00 | 1.34715418e+01 1.09009887e+01 -7.19140982e+00 30 1.23231194e+01 -4.71032200e+00 8.01125086e+00 | 1.23231194e+01 -4.71032200e+00 8.01125086e+00 31 -1.15853780e+01 1.79060296e+00 6.23983847e+00 | -1.15853780e+01 1.79060296e+00 6.23983847e+00 ------------------------------------------------------------------------------------------------------------------------ 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)) = 169.2477676698902 2^p V(r_1,...,r_N) = 169.24776766989032 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 8.09432966e+00 1.04671346e+01 -2.14142529e+01 | 8.09432966e+00 1.04671346e+01 -2.14142529e+01 1 -1.10650652e+01 -1.00895313e+01 -2.50921604e+01 | -1.10650652e+01 -1.00895313e+01 -2.50921604e+01 2 -1.83295754e+01 2.19923656e+01 2.63742214e+01 | -1.83295754e+01 2.19923656e+01 2.63742214e+01 3 2.13003110e+01 -2.23699688e+01 2.01321919e+01 | 2.13003110e+01 -2.23699688e+01 2.01321919e+01 4 8.09432966e+00 1.04671346e+01 -2.14142529e+01 | 8.09432966e+00 1.04671346e+01 -2.14142529e+01 5 -1.10650652e+01 -1.00895313e+01 -2.50921604e+01 | -1.10650652e+01 -1.00895313e+01 -2.50921604e+01 6 -1.83295754e+01 2.19923656e+01 2.63742214e+01 | -1.83295754e+01 2.19923656e+01 2.63742214e+01 7 2.13003110e+01 -2.23699688e+01 2.01321919e+01 | 2.13003110e+01 -2.23699688e+01 2.01321919e+01 8 8.09432966e+00 1.04671346e+01 -2.14142529e+01 | 8.09432966e+00 1.04671346e+01 -2.14142529e+01 9 -1.10650652e+01 -1.00895313e+01 -2.50921604e+01 | -1.10650652e+01 -1.00895313e+01 -2.50921604e+01 10 -1.83295754e+01 2.19923656e+01 2.63742214e+01 | -1.83295754e+01 2.19923656e+01 2.63742214e+01 11 2.13003110e+01 -2.23699688e+01 2.01321919e+01 | 2.13003110e+01 -2.23699688e+01 2.01321919e+01 12 8.09432966e+00 1.04671346e+01 -2.14142529e+01 | 8.09432966e+00 1.04671346e+01 -2.14142529e+01 13 -1.10650652e+01 -1.00895313e+01 -2.50921604e+01 | -1.10650652e+01 -1.00895313e+01 -2.50921604e+01 14 -1.83295754e+01 2.19923656e+01 2.63742214e+01 | -1.83295754e+01 2.19923656e+01 2.63742214e+01 15 2.13003110e+01 -2.23699688e+01 2.01321919e+01 | 2.13003110e+01 -2.23699688e+01 2.01321919e+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)) = 146.95178891103495 2^p V(r_1,...,r_N) = 146.95178891103504 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.03004628e+00 -2.34220202e+01 1.27195586e+01 | -9.03004628e+00 -2.34220202e+01 1.27195586e+01 1 1.08142602e+01 1.98783072e+01 1.42121373e+01 | 1.08142602e+01 1.98783072e+01 1.42121373e+01 2 7.75787201e+00 -2.22455816e+01 -1.17355731e+01 | 7.75787201e+00 -2.22455816e+01 -1.17355731e+01 3 -9.54208590e+00 2.57892946e+01 -1.51961228e+01 | -9.54208590e+00 2.57892946e+01 -1.51961228e+01 4 -9.03004628e+00 -2.34220202e+01 1.27195586e+01 | -9.03004628e+00 -2.34220202e+01 1.27195586e+01 5 1.08142602e+01 1.98783072e+01 1.42121373e+01 | 1.08142602e+01 1.98783072e+01 1.42121373e+01 6 7.75787201e+00 -2.22455816e+01 -1.17355731e+01 | 7.75787201e+00 -2.22455816e+01 -1.17355731e+01 7 -9.54208590e+00 2.57892946e+01 -1.51961228e+01 | -9.54208590e+00 2.57892946e+01 -1.51961228e+01 8 -9.03004628e+00 -2.34220202e+01 1.27195586e+01 | -9.03004628e+00 -2.34220202e+01 1.27195586e+01 9 1.08142602e+01 1.98783072e+01 1.42121373e+01 | 1.08142602e+01 1.98783072e+01 1.42121373e+01 10 7.75787201e+00 -2.22455816e+01 -1.17355731e+01 | 7.75787201e+00 -2.22455816e+01 -1.17355731e+01 11 -9.54208590e+00 2.57892946e+01 -1.51961228e+01 | -9.54208590e+00 2.57892946e+01 -1.51961228e+01 12 -9.03004628e+00 -2.34220202e+01 1.27195586e+01 | -9.03004628e+00 -2.34220202e+01 1.27195586e+01 13 1.08142602e+01 1.98783072e+01 1.42121373e+01 | 1.08142602e+01 1.98783072e+01 1.42121373e+01 14 7.75787201e+00 -2.22455816e+01 -1.17355731e+01 | 7.75787201e+00 -2.22455816e+01 -1.17355731e+01 15 -9.54208590e+00 2.57892946e+01 -1.51961228e+01 | -9.54208590e+00 2.57892946e+01 -1.51961228e+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)) = 46.515924443037115 2^p V(r_1,...,r_N) = 46.51592444303711 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 6.17679584e+00 -1.42439145e+01 -1.40572928e+01 | 6.17679584e+00 -1.42439145e+01 -1.40572928e+01 1 7.29754495e-01 2.39295501e+01 -1.77220698e+01 | 7.29754495e-01 2.39295501e+01 -1.77220698e+01 2 -3.26517745e+00 -2.01225083e+01 2.05936729e+01 | -3.26517745e+00 -2.01225083e+01 2.05936729e+01 3 -3.64137288e+00 1.04368728e+01 1.11856897e+01 | -3.64137288e+00 1.04368728e+01 1.11856897e+01 4 6.17679584e+00 -1.42439145e+01 -1.40572928e+01 | 6.17679584e+00 -1.42439145e+01 -1.40572928e+01 5 7.29754495e-01 2.39295501e+01 -1.77220698e+01 | 7.29754495e-01 2.39295501e+01 -1.77220698e+01 6 -3.26517745e+00 -2.01225083e+01 2.05936729e+01 | -3.26517745e+00 -2.01225083e+01 2.05936729e+01 7 -3.64137288e+00 1.04368728e+01 1.11856897e+01 | -3.64137288e+00 1.04368728e+01 1.11856897e+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)) = 101.71872958391903 2^p V(r_1,...,r_N) = 101.718729583919 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 -1.71640462e+01 -6.97648719e+00 -6.42212381e+00 | -1.71640462e+01 -6.97648719e+00 -6.42212381e+00 1 1.57293803e+01 8.58834728e+00 -8.83743211e+00 | 1.57293803e+01 8.58834728e+00 -8.83743211e+00 2 1.59242744e+01 -7.12597124e+00 9.08627193e+00 | 1.59242744e+01 -7.12597124e+00 9.08627193e+00 3 -1.44896085e+01 5.51411115e+00 6.17328399e+00 | -1.44896085e+01 5.51411115e+00 6.17328399e+00 4 -1.71640462e+01 -6.97648719e+00 -6.42212381e+00 | -1.71640462e+01 -6.97648719e+00 -6.42212381e+00 5 1.57293803e+01 8.58834728e+00 -8.83743211e+00 | 1.57293803e+01 8.58834728e+00 -8.83743211e+00 6 1.59242744e+01 -7.12597124e+00 9.08627193e+00 | 1.59242744e+01 -7.12597124e+00 9.08627193e+00 7 -1.44896085e+01 5.51411115e+00 6.17328399e+00 | -1.44896085e+01 5.51411115e+00 6.17328399e+00 8 -1.71640462e+01 -6.97648719e+00 -6.42212381e+00 | -1.71640462e+01 -6.97648719e+00 -6.42212381e+00 9 1.57293803e+01 8.58834728e+00 -8.83743211e+00 | 1.57293803e+01 8.58834728e+00 -8.83743211e+00 10 1.59242744e+01 -7.12597124e+00 9.08627193e+00 | 1.59242744e+01 -7.12597124e+00 9.08627193e+00 11 -1.44896085e+01 5.51411115e+00 6.17328399e+00 | -1.44896085e+01 5.51411115e+00 6.17328399e+00 12 -1.71640462e+01 -6.97648719e+00 -6.42212381e+00 | -1.71640462e+01 -6.97648719e+00 -6.42212381e+00 13 1.57293803e+01 8.58834728e+00 -8.83743211e+00 | 1.57293803e+01 8.58834728e+00 -8.83743211e+00 14 1.59242744e+01 -7.12597124e+00 9.08627193e+00 | 1.59242744e+01 -7.12597124e+00 9.08627193e+00 15 -1.44896085e+01 5.51411115e+00 6.17328399e+00 | -1.44896085e+01 5.51411115e+00 6.17328399e+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)) = 57.159983561673705 2^p V(r_1,...,r_N) = 57.159983561673684 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 -1.72502291e+01 4.21071935e+00 -1.90310599e+01 | -1.72502291e+01 4.21071935e+00 -1.90310599e+01 1 1.87810236e+01 1.18894899e+00 -1.70316386e+01 | 1.87810236e+01 1.18894899e+00 -1.70316386e+01 2 1.70756685e+01 -1.20575293e+00 1.84093632e+01 | 1.70756685e+01 -1.20575293e+00 1.84093632e+01 3 -1.86064630e+01 -4.19391541e+00 1.76533353e+01 | -1.86064630e+01 -4.19391541e+00 1.76533353e+01 4 -1.72502291e+01 4.21071935e+00 -1.90310599e+01 | -1.72502291e+01 4.21071935e+00 -1.90310599e+01 5 1.87810236e+01 1.18894899e+00 -1.70316386e+01 | 1.87810236e+01 1.18894899e+00 -1.70316386e+01 6 1.70756685e+01 -1.20575293e+00 1.84093632e+01 | 1.70756685e+01 -1.20575293e+00 1.84093632e+01 7 -1.86064630e+01 -4.19391541e+00 1.76533353e+01 | -1.86064630e+01 -4.19391541e+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)) = 38.328313990845274 2^p V(r_1,...,r_N) = 38.328313990845295 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 -1.47876580e+01 -1.65134231e+01 3.70620927e+00 | -1.47876580e+01 -1.65134231e+01 3.70620927e+00 1 1.65675092e+01 1.44179554e+01 4.97018097e+00 | 1.65675092e+01 1.44179554e+01 4.97018097e+00 2 1.20759628e+01 -1.05818725e+01 -4.10364111e+00 | 1.20759628e+01 -1.05818725e+01 -4.10364111e+00 3 -1.38558139e+01 1.26773402e+01 -4.57274912e+00 | -1.38558139e+01 1.26773402e+01 -4.57274912e+00 4 -1.47876580e+01 -1.65134231e+01 3.70620927e+00 | -1.47876580e+01 -1.65134231e+01 3.70620927e+00 5 1.65675092e+01 1.44179554e+01 4.97018097e+00 | 1.65675092e+01 1.44179554e+01 4.97018097e+00 6 1.20759628e+01 -1.05818725e+01 -4.10364111e+00 | 1.20759628e+01 -1.05818725e+01 -4.10364111e+00 7 -1.38558139e+01 1.26773402e+01 -4.57274912e+00 | -1.38558139e+01 1.26773402e+01 -4.57274912e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTT (Configuration in file "config-Zn-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)) = 504.5151935913649 2^p V(r_1,...,r_N) = 504.51519359136506 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 -8.73790009e+01 7.66213551e+01 2.05317513e+01 | -8.73790009e+01 7.66213551e+01 2.05317513e+01 1 7.09251181e+01 -9.16726203e+01 1.10224908e+01 | 7.09251181e+01 -9.16726203e+01 1.10224908e+01 2 3.41196152e+01 3.84459881e+01 -4.07929845e+01 | 3.41196152e+01 3.84459881e+01 -4.07929845e+01 3 -1.76657324e+01 -2.33947229e+01 9.23874241e+00 | -1.76657324e+01 -2.33947229e+01 9.23874241e+00 4 -8.73790009e+01 7.66213551e+01 2.05317513e+01 | -8.73790009e+01 7.66213551e+01 2.05317513e+01 5 7.09251181e+01 -9.16726203e+01 1.10224908e+01 | 7.09251181e+01 -9.16726203e+01 1.10224908e+01 6 3.41196152e+01 3.84459881e+01 -4.07929845e+01 | 3.41196152e+01 3.84459881e+01 -4.07929845e+01 7 -1.76657324e+01 -2.33947229e+01 9.23874241e+00 | -1.76657324e+01 -2.33947229e+01 9.23874241e+00 8 -8.73790009e+01 7.66213551e+01 2.05317513e+01 | -8.73790009e+01 7.66213551e+01 2.05317513e+01 9 7.09251181e+01 -9.16726203e+01 1.10224908e+01 | 7.09251181e+01 -9.16726203e+01 1.10224908e+01 10 3.41196152e+01 3.84459881e+01 -4.07929845e+01 | 3.41196152e+01 3.84459881e+01 -4.07929845e+01 11 -1.76657324e+01 -2.33947229e+01 9.23874241e+00 | -1.76657324e+01 -2.33947229e+01 9.23874241e+00 12 -8.73790009e+01 7.66213551e+01 2.05317513e+01 | -8.73790009e+01 7.66213551e+01 2.05317513e+01 13 7.09251181e+01 -9.16726203e+01 1.10224908e+01 | 7.09251181e+01 -9.16726203e+01 1.10224908e+01 14 3.41196152e+01 3.84459881e+01 -4.07929845e+01 | 3.41196152e+01 3.84459881e+01 -4.07929845e+01 15 -1.76657324e+01 -2.33947229e+01 9.23874241e+00 | -1.76657324e+01 -2.33947229e+01 9.23874241e+00 16 -8.73790009e+01 7.66213551e+01 2.05317513e+01 | -8.73790009e+01 7.66213551e+01 2.05317513e+01 17 7.09251181e+01 -9.16726203e+01 1.10224908e+01 | 7.09251181e+01 -9.16726203e+01 1.10224908e+01 18 3.41196152e+01 3.84459881e+01 -4.07929845e+01 | 3.41196152e+01 3.84459881e+01 -4.07929845e+01 19 -1.76657324e+01 -2.33947229e+01 9.23874241e+00 | -1.76657324e+01 -2.33947229e+01 9.23874241e+00 20 -8.73790009e+01 7.66213551e+01 2.05317513e+01 | -8.73790009e+01 7.66213551e+01 2.05317513e+01 21 7.09251181e+01 -9.16726203e+01 1.10224908e+01 | 7.09251181e+01 -9.16726203e+01 1.10224908e+01 22 3.41196152e+01 3.84459881e+01 -4.07929845e+01 | 3.41196152e+01 3.84459881e+01 -4.07929845e+01 23 -1.76657324e+01 -2.33947229e+01 9.23874241e+00 | -1.76657324e+01 -2.33947229e+01 9.23874241e+00 24 -8.73790009e+01 7.66213551e+01 2.05317513e+01 | -8.73790009e+01 7.66213551e+01 2.05317513e+01 25 7.09251181e+01 -9.16726203e+01 1.10224908e+01 | 7.09251181e+01 -9.16726203e+01 1.10224908e+01 26 3.41196152e+01 3.84459881e+01 -4.07929845e+01 | 3.41196152e+01 3.84459881e+01 -4.07929845e+01 27 -1.76657324e+01 -2.33947229e+01 9.23874241e+00 | -1.76657324e+01 -2.33947229e+01 9.23874241e+00 28 -8.73790009e+01 7.66213551e+01 2.05317513e+01 | -8.73790009e+01 7.66213551e+01 2.05317513e+01 29 7.09251181e+01 -9.16726203e+01 1.10224908e+01 | 7.09251181e+01 -9.16726203e+01 1.10224908e+01 30 3.41196152e+01 3.84459881e+01 -4.07929845e+01 | 3.41196152e+01 3.84459881e+01 -4.07929845e+01 31 -1.76657324e+01 -2.33947229e+01 9.23874241e+00 | -1.76657324e+01 -2.33947229e+01 9.23874241e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TTF (Configuration in file "config-Zn-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)) = 79.5122581084325 2^p V(r_1,...,r_N) = 79.51225810843248 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 -8.51221709e+00 2.54573979e+01 -2.16562653e+01 | -8.51221709e+00 2.54573979e+01 -2.16562653e+01 1 7.80591625e+00 -1.46013213e+01 -1.88810996e+01 | 7.80591625e+00 -1.46013213e+01 -1.88810996e+01 2 -9.31865090e+00 -3.09437486e+00 1.63501185e+01 | -9.31865090e+00 -3.09437486e+00 1.63501185e+01 3 1.00249517e+01 -7.76170181e+00 2.41872464e+01 | 1.00249517e+01 -7.76170181e+00 2.41872464e+01 4 -8.51221709e+00 2.54573979e+01 -2.16562653e+01 | -8.51221709e+00 2.54573979e+01 -2.16562653e+01 5 7.80591625e+00 -1.46013213e+01 -1.88810996e+01 | 7.80591625e+00 -1.46013213e+01 -1.88810996e+01 6 -9.31865090e+00 -3.09437486e+00 1.63501185e+01 | -9.31865090e+00 -3.09437486e+00 1.63501185e+01 7 1.00249517e+01 -7.76170181e+00 2.41872464e+01 | 1.00249517e+01 -7.76170181e+00 2.41872464e+01 8 -8.51221709e+00 2.54573979e+01 -2.16562653e+01 | -8.51221709e+00 2.54573979e+01 -2.16562653e+01 9 7.80591625e+00 -1.46013213e+01 -1.88810996e+01 | 7.80591625e+00 -1.46013213e+01 -1.88810996e+01 10 -9.31865090e+00 -3.09437486e+00 1.63501185e+01 | -9.31865090e+00 -3.09437486e+00 1.63501185e+01 11 1.00249517e+01 -7.76170181e+00 2.41872464e+01 | 1.00249517e+01 -7.76170181e+00 2.41872464e+01 12 -8.51221709e+00 2.54573979e+01 -2.16562653e+01 | -8.51221709e+00 2.54573979e+01 -2.16562653e+01 13 7.80591625e+00 -1.46013213e+01 -1.88810996e+01 | 7.80591625e+00 -1.46013213e+01 -1.88810996e+01 14 -9.31865090e+00 -3.09437486e+00 1.63501185e+01 | -9.31865090e+00 -3.09437486e+00 1.63501185e+01 15 1.00249517e+01 -7.76170181e+00 2.41872464e+01 | 1.00249517e+01 -7.76170181e+00 2.41872464e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFT (Configuration in file "config-Zn-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)) = 114.47124465214043 2^p V(r_1,...,r_N) = 114.47124465214034 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 -2.52603807e+01 -1.82953138e+01 -8.56051545e+00 | -2.52603807e+01 -1.82953138e+01 -8.56051545e+00 1 -2.20983026e+01 2.17349069e+01 2.80467416e+01 | -2.20983026e+01 2.17349069e+01 2.80467416e+01 2 1.98691455e+01 -2.32577398e+01 3.13828476e+00 | 1.98691455e+01 -2.32577398e+01 3.13828476e+00 3 2.74895378e+01 1.98181467e+01 -2.26245109e+01 | 2.74895378e+01 1.98181467e+01 -2.26245109e+01 4 -2.52603807e+01 -1.82953138e+01 -8.56051545e+00 | -2.52603807e+01 -1.82953138e+01 -8.56051545e+00 5 -2.20983026e+01 2.17349069e+01 2.80467416e+01 | -2.20983026e+01 2.17349069e+01 2.80467416e+01 6 1.98691455e+01 -2.32577398e+01 3.13828476e+00 | 1.98691455e+01 -2.32577398e+01 3.13828476e+00 7 2.74895378e+01 1.98181467e+01 -2.26245109e+01 | 2.74895378e+01 1.98181467e+01 -2.26245109e+01 8 -2.52603807e+01 -1.82953138e+01 -8.56051545e+00 | -2.52603807e+01 -1.82953138e+01 -8.56051545e+00 9 -2.20983026e+01 2.17349069e+01 2.80467416e+01 | -2.20983026e+01 2.17349069e+01 2.80467416e+01 10 1.98691455e+01 -2.32577398e+01 3.13828476e+00 | 1.98691455e+01 -2.32577398e+01 3.13828476e+00 11 2.74895378e+01 1.98181467e+01 -2.26245109e+01 | 2.74895378e+01 1.98181467e+01 -2.26245109e+01 12 -2.52603807e+01 -1.82953138e+01 -8.56051545e+00 | -2.52603807e+01 -1.82953138e+01 -8.56051545e+00 13 -2.20983026e+01 2.17349069e+01 2.80467416e+01 | -2.20983026e+01 2.17349069e+01 2.80467416e+01 14 1.98691455e+01 -2.32577398e+01 3.13828476e+00 | 1.98691455e+01 -2.32577398e+01 3.13828476e+00 15 2.74895378e+01 1.98181467e+01 -2.26245109e+01 | 2.74895378e+01 1.98181467e+01 -2.26245109e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = TFF (Configuration in file "config-Zn-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)) = 54.71876017422529 2^p V(r_1,...,r_N) = 54.71876017422529 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 -1.00640321e+01 -2.35540259e+01 -3.27963249e+01 | -1.00640321e+01 -2.35540259e+01 -3.27963249e+01 1 8.76452176e+00 1.87679278e+01 -2.02871403e+01 | 8.76452176e+00 1.87679278e+01 -2.02871403e+01 2 3.90663610e+01 -4.71241253e+01 2.20376786e+01 | 3.90663610e+01 -4.71241253e+01 2.20376786e+01 3 -3.77668507e+01 5.19102234e+01 3.10457866e+01 | -3.77668507e+01 5.19102234e+01 3.10457866e+01 4 -1.00640321e+01 -2.35540259e+01 -3.27963249e+01 | -1.00640321e+01 -2.35540259e+01 -3.27963249e+01 5 8.76452176e+00 1.87679278e+01 -2.02871403e+01 | 8.76452176e+00 1.87679278e+01 -2.02871403e+01 6 3.90663610e+01 -4.71241253e+01 2.20376786e+01 | 3.90663610e+01 -4.71241253e+01 2.20376786e+01 7 -3.77668507e+01 5.19102234e+01 3.10457866e+01 | -3.77668507e+01 5.19102234e+01 3.10457866e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTT (Configuration in file "config-Zn-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)) = 177.5515627513592 2^p V(r_1,...,r_N) = 177.5515627513593 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 -3.92981268e+01 -3.23913050e+01 -2.34924270e+01 | -3.92981268e+01 -3.23913050e+01 -2.34924270e+01 1 8.13904983e+01 2.55234045e+01 -3.64835340e+01 | 8.13904983e+01 2.55234045e+01 -3.64835340e+01 2 2.17207009e+01 -8.78625578e+00 -6.86125327e+00 | 2.17207009e+01 -8.78625578e+00 -6.86125327e+00 3 -6.38130723e+01 1.56541563e+01 6.68372143e+01 | -6.38130723e+01 1.56541563e+01 6.68372143e+01 4 -3.92981268e+01 -3.23913050e+01 -2.34924270e+01 | -3.92981268e+01 -3.23913050e+01 -2.34924270e+01 5 8.13904983e+01 2.55234045e+01 -3.64835340e+01 | 8.13904983e+01 2.55234045e+01 -3.64835340e+01 6 2.17207009e+01 -8.78625578e+00 -6.86125327e+00 | 2.17207009e+01 -8.78625578e+00 -6.86125327e+00 7 -6.38130723e+01 1.56541563e+01 6.68372143e+01 | -6.38130723e+01 1.56541563e+01 6.68372143e+01 8 -3.92981268e+01 -3.23913050e+01 -2.34924270e+01 | -3.92981268e+01 -3.23913050e+01 -2.34924270e+01 9 8.13904983e+01 2.55234045e+01 -3.64835340e+01 | 8.13904983e+01 2.55234045e+01 -3.64835340e+01 10 2.17207009e+01 -8.78625578e+00 -6.86125327e+00 | 2.17207009e+01 -8.78625578e+00 -6.86125327e+00 11 -6.38130723e+01 1.56541563e+01 6.68372143e+01 | -6.38130723e+01 1.56541563e+01 6.68372143e+01 12 -3.92981268e+01 -3.23913050e+01 -2.34924270e+01 | -3.92981268e+01 -3.23913050e+01 -2.34924270e+01 13 8.13904983e+01 2.55234045e+01 -3.64835340e+01 | 8.13904983e+01 2.55234045e+01 -3.64835340e+01 14 2.17207009e+01 -8.78625578e+00 -6.86125327e+00 | 2.17207009e+01 -8.78625578e+00 -6.86125327e+00 15 -6.38130723e+01 1.56541563e+01 6.68372143e+01 | -6.38130723e+01 1.56541563e+01 6.68372143e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FTF (Configuration in file "config-Zn-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)) = 41.84555839830894 2^p V(r_1,...,r_N) = 41.845558398308974 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 -3.80257423e+01 2.32656596e+01 -1.51339759e+01 | -3.80257423e+01 2.32656596e+01 -1.51339759e+01 1 3.84660255e+01 -1.71912738e+01 -1.73772020e+01 | 3.84660255e+01 -1.71912738e+01 -1.73772020e+01 2 1.58383551e+01 5.43335175e+00 1.03275655e+01 | 1.58383551e+01 5.43335175e+00 1.03275655e+01 3 -1.62786383e+01 -1.15077376e+01 2.21836124e+01 | -1.62786383e+01 -1.15077376e+01 2.21836124e+01 4 -3.80257423e+01 2.32656596e+01 -1.51339759e+01 | -3.80257423e+01 2.32656596e+01 -1.51339759e+01 5 3.84660255e+01 -1.71912738e+01 -1.73772020e+01 | 3.84660255e+01 -1.71912738e+01 -1.73772020e+01 6 1.58383551e+01 5.43335175e+00 1.03275655e+01 | 1.58383551e+01 5.43335175e+00 1.03275655e+01 7 -1.62786383e+01 -1.15077376e+01 2.21836124e+01 | -1.62786383e+01 -1.15077376e+01 2.21836124e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zn, PBC = FFT (Configuration in file "config-Zn-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)) = 52.595060924273774 2^p V(r_1,...,r_N) = 52.59506092427379 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 -2.61083483e+01 -2.08383632e+01 -1.40916440e+01 | -2.61083483e+01 -2.08383632e+01 -1.40916440e+01 1 2.78291187e+01 3.50417411e+01 -2.97435125e+01 | 2.78291187e+01 3.50417411e+01 -2.97435125e+01 2 3.03025359e+01 -4.94099479e+01 2.90429107e+01 | 3.03025359e+01 -4.94099479e+01 2.90429107e+01 3 -3.20233063e+01 3.52065701e+01 1.47922457e+01 | -3.20233063e+01 3.52065701e+01 1.47922457e+01 4 -2.61083483e+01 -2.08383632e+01 -1.40916440e+01 | -2.61083483e+01 -2.08383632e+01 -1.40916440e+01 5 2.78291187e+01 3.50417411e+01 -2.97435125e+01 | 2.78291187e+01 3.50417411e+01 -2.97435125e+01 6 3.03025359e+01 -4.94099479e+01 2.90429107e+01 | 3.03025359e+01 -4.94099479e+01 2.90429107e+01 7 -3.20233063e+01 3.52065701e+01 1.47922457e+01 | -3.20233063e+01 3.52065701e+01 1.47922457e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Mg Zn, PBC = TTT (Configuration in file "config-CaMgZn-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)) = 497.0010827909581 2^p V(r_1,...,r_N) = 497.0010827909586 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 -3.08187595e+00 5.33452635e+00 -1.70290693e+01 | -3.08187595e+00 5.33452635e+00 -1.70290693e+01 1 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 | 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 2 7.56773386e+00 9.78796802e+00 7.81296219e+00 | 7.56773386e+00 9.78796802e+00 7.81296219e+00 3 -5.19185218e+00 -1.44166126e+01 2.49774356e+01 | -5.19185218e+00 -1.44166126e+01 2.49774356e+01 4 -3.08187595e+00 5.33452635e+00 -1.70290693e+01 | -3.08187595e+00 5.33452635e+00 -1.70290693e+01 5 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 | 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 6 7.56773386e+00 9.78796802e+00 7.81296219e+00 | 7.56773386e+00 9.78796802e+00 7.81296219e+00 7 -5.19185218e+00 -1.44166126e+01 2.49774356e+01 | -5.19185218e+00 -1.44166126e+01 2.49774356e+01 8 -3.08187595e+00 5.33452635e+00 -1.70290693e+01 | -3.08187595e+00 5.33452635e+00 -1.70290693e+01 9 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 | 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 10 7.56773386e+00 9.78796802e+00 7.81296219e+00 | 7.56773386e+00 9.78796802e+00 7.81296219e+00 11 -5.19185218e+00 -1.44166126e+01 2.49774356e+01 | -5.19185218e+00 -1.44166126e+01 2.49774356e+01 12 -3.08187595e+00 5.33452635e+00 -1.70290693e+01 | -3.08187595e+00 5.33452635e+00 -1.70290693e+01 13 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 | 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 14 7.56773386e+00 9.78796802e+00 7.81296219e+00 | 7.56773386e+00 9.78796802e+00 7.81296219e+00 15 -5.19185218e+00 -1.44166126e+01 2.49774356e+01 | -5.19185218e+00 -1.44166126e+01 2.49774356e+01 16 -3.08187595e+00 5.33452635e+00 -1.70290693e+01 | -3.08187595e+00 5.33452635e+00 -1.70290693e+01 17 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 | 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 18 7.56773386e+00 9.78796802e+00 7.81296219e+00 | 7.56773386e+00 9.78796802e+00 7.81296219e+00 19 -5.19185218e+00 -1.44166126e+01 2.49774356e+01 | -5.19185218e+00 -1.44166126e+01 2.49774356e+01 20 -3.08187595e+00 5.33452635e+00 -1.70290693e+01 | -3.08187595e+00 5.33452635e+00 -1.70290693e+01 21 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 | 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 22 7.56773386e+00 9.78796802e+00 7.81296219e+00 | 7.56773386e+00 9.78796802e+00 7.81296219e+00 23 -5.19185218e+00 -1.44166126e+01 2.49774356e+01 | -5.19185218e+00 -1.44166126e+01 2.49774356e+01 24 -3.08187595e+00 5.33452635e+00 -1.70290693e+01 | -3.08187595e+00 5.33452635e+00 -1.70290693e+01 25 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 | 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 26 7.56773386e+00 9.78796802e+00 7.81296219e+00 | 7.56773386e+00 9.78796802e+00 7.81296219e+00 27 -5.19185218e+00 -1.44166126e+01 2.49774356e+01 | -5.19185218e+00 -1.44166126e+01 2.49774356e+01 28 -3.08187595e+00 5.33452635e+00 -1.70290693e+01 | -3.08187595e+00 5.33452635e+00 -1.70290693e+01 29 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 | 7.05994269e-01 -7.05881787e-01 -1.57613285e+01 30 7.56773386e+00 9.78796802e+00 7.81296219e+00 | 7.56773386e+00 9.78796802e+00 7.81296219e+00 31 -5.19185218e+00 -1.44166126e+01 2.49774356e+01 | -5.19185218e+00 -1.44166126e+01 2.49774356e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Mg Zn, PBC = TTF (Configuration in file "config-CaMgZn-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)) = 179.27212748656203 2^p V(r_1,...,r_N) = 179.27212748656194 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 -6.24203368e+00 7.52666505e+00 -1.96012113e+01 | -6.24203368e+00 7.52666505e+00 -1.96012113e+01 1 -3.91523671e-01 8.47574003e-02 -2.60133836e+01 | -3.91523671e-01 8.47574003e-02 -2.60133836e+01 2 2.31574409e+01 -9.42228364e+00 2.83690923e+01 | 2.31574409e+01 -9.42228364e+00 2.83690923e+01 3 -1.65238836e+01 1.81086119e+00 1.72455026e+01 | -1.65238836e+01 1.81086119e+00 1.72455026e+01 4 -6.24203368e+00 7.52666505e+00 -1.96012113e+01 | -6.24203368e+00 7.52666505e+00 -1.96012113e+01 5 -3.91523671e-01 8.47574003e-02 -2.60133836e+01 | -3.91523671e-01 8.47574003e-02 -2.60133836e+01 6 2.31574409e+01 -9.42228364e+00 2.83690923e+01 | 2.31574409e+01 -9.42228364e+00 2.83690923e+01 7 -1.65238836e+01 1.81086119e+00 1.72455026e+01 | -1.65238836e+01 1.81086119e+00 1.72455026e+01 8 -6.24203368e+00 7.52666505e+00 -1.96012113e+01 | -6.24203368e+00 7.52666505e+00 -1.96012113e+01 9 -3.91523671e-01 8.47574003e-02 -2.60133836e+01 | -3.91523671e-01 8.47574003e-02 -2.60133836e+01 10 2.31574409e+01 -9.42228364e+00 2.83690923e+01 | 2.31574409e+01 -9.42228364e+00 2.83690923e+01 11 -1.65238836e+01 1.81086119e+00 1.72455026e+01 | -1.65238836e+01 1.81086119e+00 1.72455026e+01 12 -6.24203368e+00 7.52666505e+00 -1.96012113e+01 | -6.24203368e+00 7.52666505e+00 -1.96012113e+01 13 -3.91523671e-01 8.47574003e-02 -2.60133836e+01 | -3.91523671e-01 8.47574003e-02 -2.60133836e+01 14 2.31574409e+01 -9.42228364e+00 2.83690923e+01 | 2.31574409e+01 -9.42228364e+00 2.83690923e+01 15 -1.65238836e+01 1.81086119e+00 1.72455026e+01 | -1.65238836e+01 1.81086119e+00 1.72455026e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Mg Zn, PBC = TFT (Configuration in file "config-CaMgZn-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)) = 170.86245258702556 2^p V(r_1,...,r_N) = 170.86245258702556 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 -3.92336162e+00 -2.87580732e+01 -1.79035111e+01 | -3.92336162e+00 -2.87580732e+01 -1.79035111e+01 1 -4.77431755e+00 2.65502554e+01 -9.54721380e+00 | -4.77431755e+00 2.65502554e+01 -9.54721380e+00 2 6.26635036e+00 -1.01097320e+01 9.27792152e+00 | 6.26635036e+00 -1.01097320e+01 9.27792152e+00 3 2.43132880e+00 1.23175498e+01 1.81728034e+01 | 2.43132880e+00 1.23175498e+01 1.81728034e+01 4 -3.92336162e+00 -2.87580732e+01 -1.79035111e+01 | -3.92336162e+00 -2.87580732e+01 -1.79035111e+01 5 -4.77431755e+00 2.65502554e+01 -9.54721380e+00 | -4.77431755e+00 2.65502554e+01 -9.54721380e+00 6 6.26635036e+00 -1.01097320e+01 9.27792152e+00 | 6.26635036e+00 -1.01097320e+01 9.27792152e+00 7 2.43132880e+00 1.23175498e+01 1.81728034e+01 | 2.43132880e+00 1.23175498e+01 1.81728034e+01 8 -3.92336162e+00 -2.87580732e+01 -1.79035111e+01 | -3.92336162e+00 -2.87580732e+01 -1.79035111e+01 9 -4.77431755e+00 2.65502554e+01 -9.54721380e+00 | -4.77431755e+00 2.65502554e+01 -9.54721380e+00 10 6.26635036e+00 -1.01097320e+01 9.27792152e+00 | 6.26635036e+00 -1.01097320e+01 9.27792152e+00 11 2.43132880e+00 1.23175498e+01 1.81728034e+01 | 2.43132880e+00 1.23175498e+01 1.81728034e+01 12 -3.92336162e+00 -2.87580732e+01 -1.79035111e+01 | -3.92336162e+00 -2.87580732e+01 -1.79035111e+01 13 -4.77431755e+00 2.65502554e+01 -9.54721380e+00 | -4.77431755e+00 2.65502554e+01 -9.54721380e+00 14 6.26635036e+00 -1.01097320e+01 9.27792152e+00 | 6.26635036e+00 -1.01097320e+01 9.27792152e+00 15 2.43132880e+00 1.23175498e+01 1.81728034e+01 | 2.43132880e+00 1.23175498e+01 1.81728034e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Mg Zn, PBC = TFF (Configuration in file "config-CaMgZn-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)) = 84.76353263702626 2^p V(r_1,...,r_N) = 84.76353263702626 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 -6.36600449e+00 -3.62714037e+01 -2.20945112e+01 | -6.36600449e+00 -3.62714037e+01 -2.20945112e+01 1 1.08184570e+01 2.83463645e+01 -2.91508762e+01 | 1.08184570e+01 2.83463645e+01 -2.91508762e+01 2 1.90639606e+00 -7.73901630e+00 2.75589389e+01 | 1.90639606e+00 -7.73901630e+00 2.75589389e+01 3 -6.35884861e+00 1.56640556e+01 2.36864485e+01 | -6.35884861e+00 1.56640556e+01 2.36864485e+01 4 -6.36600449e+00 -3.62714037e+01 -2.20945112e+01 | -6.36600449e+00 -3.62714037e+01 -2.20945112e+01 5 1.08184570e+01 2.83463645e+01 -2.91508762e+01 | 1.08184570e+01 2.83463645e+01 -2.91508762e+01 6 1.90639606e+00 -7.73901630e+00 2.75589389e+01 | 1.90639606e+00 -7.73901630e+00 2.75589389e+01 7 -6.35884861e+00 1.56640556e+01 2.36864485e+01 | -6.35884861e+00 1.56640556e+01 2.36864485e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Mg Zn, PBC = FTT (Configuration in file "config-CaMgZn-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)) = 197.01221889930343 2^p V(r_1,...,r_N) = 197.01221889930338 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 -1.49498666e+01 -6.92531083e+00 -1.54077728e+01 | -1.49498666e+01 -6.92531083e+00 -1.54077728e+01 1 2.27716418e+01 -4.03982412e-01 -2.06788536e+01 | 2.27716418e+01 -4.03982412e-01 -2.06788536e+01 2 2.67674067e+01 -6.43078808e+00 1.75401003e+01 | 2.67674067e+01 -6.43078808e+00 1.75401003e+01 3 -3.45891819e+01 1.37600813e+01 1.85465262e+01 | -3.45891819e+01 1.37600813e+01 1.85465262e+01 4 -1.49498666e+01 -6.92531083e+00 -1.54077728e+01 | -1.49498666e+01 -6.92531083e+00 -1.54077728e+01 5 2.27716418e+01 -4.03982412e-01 -2.06788536e+01 | 2.27716418e+01 -4.03982412e-01 -2.06788536e+01 6 2.67674067e+01 -6.43078808e+00 1.75401003e+01 | 2.67674067e+01 -6.43078808e+00 1.75401003e+01 7 -3.45891819e+01 1.37600813e+01 1.85465262e+01 | -3.45891819e+01 1.37600813e+01 1.85465262e+01 8 -1.49498666e+01 -6.92531083e+00 -1.54077728e+01 | -1.49498666e+01 -6.92531083e+00 -1.54077728e+01 9 2.27716418e+01 -4.03982412e-01 -2.06788536e+01 | 2.27716418e+01 -4.03982412e-01 -2.06788536e+01 10 2.67674067e+01 -6.43078808e+00 1.75401003e+01 | 2.67674067e+01 -6.43078808e+00 1.75401003e+01 11 -3.45891819e+01 1.37600813e+01 1.85465262e+01 | -3.45891819e+01 1.37600813e+01 1.85465262e+01 12 -1.49498666e+01 -6.92531083e+00 -1.54077728e+01 | -1.49498666e+01 -6.92531083e+00 -1.54077728e+01 13 2.27716418e+01 -4.03982412e-01 -2.06788536e+01 | 2.27716418e+01 -4.03982412e-01 -2.06788536e+01 14 2.67674067e+01 -6.43078808e+00 1.75401003e+01 | 2.67674067e+01 -6.43078808e+00 1.75401003e+01 15 -3.45891819e+01 1.37600813e+01 1.85465262e+01 | -3.45891819e+01 1.37600813e+01 1.85465262e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Mg Zn, PBC = FTF (Configuration in file "config-CaMgZn-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 101.0742571507987 2^p V(r_1,...,r_N) = 101.07425715079869 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -9.62681814e+00 -3.41105665e+01 -2.50643443e+01 | -9.62681814e+00 -3.41105665e+01 -2.50643443e+01 1 1.83976118e+01 1.54183216e+00 -5.68260173e+01 | 1.83976118e+01 1.54183216e+00 -5.68260173e+01 2 9.19253882e+00 3.25606521e+01 5.66492000e+01 | 9.19253882e+00 3.25606521e+01 5.66492000e+01 3 -1.79633325e+01 8.08217262e-03 2.52411616e+01 | -1.79633325e+01 8.08217262e-03 2.52411616e+01 4 -9.62681814e+00 -3.41105665e+01 -2.50643443e+01 | -9.62681814e+00 -3.41105665e+01 -2.50643443e+01 5 1.83976118e+01 1.54183216e+00 -5.68260173e+01 | 1.83976118e+01 1.54183216e+00 -5.68260173e+01 6 9.19253882e+00 3.25606521e+01 5.66492000e+01 | 9.19253882e+00 3.25606521e+01 5.66492000e+01 7 -1.79633325e+01 8.08217262e-03 2.52411616e+01 | -1.79633325e+01 8.08217262e-03 2.52411616e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ca Mg Zn, PBC = FFT (Configuration in file "config-CaMgZn-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)) = 50.476838379197154 2^p V(r_1,...,r_N) = 50.47683837919717 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 -1.65413136e+01 -2.90490923e+01 -5.65327559e+00 | -1.65413136e+01 -2.90490923e+01 -5.65327559e+00 1 1.38234857e+01 2.04148420e+00 7.19132211e+00 | 1.38234857e+01 2.04148420e+00 7.19132211e+00 2 1.47409118e+01 1.43044237e-01 -8.56226628e+00 | 1.47409118e+01 1.43044237e-01 -8.56226628e+00 3 -1.20230839e+01 2.68645639e+01 7.02421976e+00 | -1.20230839e+01 2.68645639e+01 7.02421976e+00 4 -1.65413136e+01 -2.90490923e+01 -5.65327559e+00 | -1.65413136e+01 -2.90490923e+01 -5.65327559e+00 5 1.38234857e+01 2.04148420e+00 7.19132211e+00 | 1.38234857e+01 2.04148420e+00 7.19132211e+00 6 1.47409118e+01 1.43044237e-01 -8.56226628e+00 | 1.47409118e+01 1.43044237e-01 -8.56226628e+00 7 -1.20230839e+01 2.68645639e+01 7.02421976e+00 | -1.20230839e+01 2.68645639e+01 7.02421976e+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.