!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_NouranianTschoppGwaltney_2014_CH__MO_354152387712_001 Supported species : C H random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = -237.03849167414288 2^p V(r_1,...,r_N) = -237.03849167414273 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 -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 | -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 1 5.38586530e+00 6.56848150e+00 -3.68092095e+00 | 5.38586530e+00 6.56848150e+00 -3.68092095e+00 2 -6.98975674e-01 7.01951324e+00 -1.45712496e+00 | -6.98975674e-01 7.01951324e+00 -1.45712496e+00 3 8.04931732e+00 -1.19365177e+01 1.07210752e+01 | 8.04931732e+00 -1.19365177e+01 1.07210752e+01 4 -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 | -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 5 5.38586530e+00 6.56848150e+00 -3.68092095e+00 | 5.38586530e+00 6.56848150e+00 -3.68092095e+00 6 -6.98975674e-01 7.01951324e+00 -1.45712496e+00 | -6.98975674e-01 7.01951324e+00 -1.45712496e+00 7 8.04931732e+00 -1.19365177e+01 1.07210752e+01 | 8.04931732e+00 -1.19365177e+01 1.07210752e+01 8 -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 | -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 9 5.38586530e+00 6.56848150e+00 -3.68092095e+00 | 5.38586530e+00 6.56848150e+00 -3.68092095e+00 10 -6.98975674e-01 7.01951324e+00 -1.45712496e+00 | -6.98975674e-01 7.01951324e+00 -1.45712496e+00 11 8.04931732e+00 -1.19365177e+01 1.07210752e+01 | 8.04931732e+00 -1.19365177e+01 1.07210752e+01 12 -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 | -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 13 5.38586530e+00 6.56848150e+00 -3.68092095e+00 | 5.38586530e+00 6.56848150e+00 -3.68092095e+00 14 -6.98975674e-01 7.01951324e+00 -1.45712496e+00 | -6.98975674e-01 7.01951324e+00 -1.45712496e+00 15 8.04931732e+00 -1.19365177e+01 1.07210752e+01 | 8.04931732e+00 -1.19365177e+01 1.07210752e+01 16 -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 | -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 17 5.38586530e+00 6.56848150e+00 -3.68092095e+00 | 5.38586530e+00 6.56848150e+00 -3.68092095e+00 18 -6.98975674e-01 7.01951324e+00 -1.45712496e+00 | -6.98975674e-01 7.01951324e+00 -1.45712496e+00 19 8.04931732e+00 -1.19365177e+01 1.07210752e+01 | 8.04931732e+00 -1.19365177e+01 1.07210752e+01 20 -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 | -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 21 5.38586530e+00 6.56848150e+00 -3.68092095e+00 | 5.38586530e+00 6.56848150e+00 -3.68092095e+00 22 -6.98975674e-01 7.01951324e+00 -1.45712496e+00 | -6.98975674e-01 7.01951324e+00 -1.45712496e+00 23 8.04931732e+00 -1.19365177e+01 1.07210752e+01 | 8.04931732e+00 -1.19365177e+01 1.07210752e+01 24 -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 | -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 25 5.38586530e+00 6.56848150e+00 -3.68092095e+00 | 5.38586530e+00 6.56848150e+00 -3.68092095e+00 26 -6.98975674e-01 7.01951324e+00 -1.45712496e+00 | -6.98975674e-01 7.01951324e+00 -1.45712496e+00 27 8.04931732e+00 -1.19365177e+01 1.07210752e+01 | 8.04931732e+00 -1.19365177e+01 1.07210752e+01 28 -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 | -1.27362069e+01 -1.65147704e+00 -5.58302931e+00 29 5.38586530e+00 6.56848150e+00 -3.68092095e+00 | 5.38586530e+00 6.56848150e+00 -3.68092095e+00 30 -6.98975674e-01 7.01951324e+00 -1.45712496e+00 | -6.98975674e-01 7.01951324e+00 -1.45712496e+00 31 8.04931732e+00 -1.19365177e+01 1.07210752e+01 | 8.04931732e+00 -1.19365177e+01 1.07210752e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = -88.46572416716663 2^p V(r_1,...,r_N) = -88.46572416716664 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 -2.13382791e+00 1.44315611e+00 5.52074247e-02 | -2.13382791e+00 1.44315611e+00 5.52074247e-02 1 2.28229651e+00 -1.08807459e+00 1.48926117e+00 | 2.28229651e+00 -1.08807459e+00 1.48926117e+00 2 7.11419063e-01 -2.78573135e+00 1.75637712e+00 | 7.11419063e-01 -2.78573135e+00 1.75637712e+00 3 -8.59887663e-01 2.43064983e+00 -3.30084572e+00 | -8.59887663e-01 2.43064983e+00 -3.30084572e+00 4 -2.13382791e+00 1.44315611e+00 5.52074247e-02 | -2.13382791e+00 1.44315611e+00 5.52074247e-02 5 2.28229651e+00 -1.08807459e+00 1.48926117e+00 | 2.28229651e+00 -1.08807459e+00 1.48926117e+00 6 7.11419063e-01 -2.78573135e+00 1.75637712e+00 | 7.11419063e-01 -2.78573135e+00 1.75637712e+00 7 -8.59887663e-01 2.43064983e+00 -3.30084572e+00 | -8.59887663e-01 2.43064983e+00 -3.30084572e+00 8 -2.13382791e+00 1.44315611e+00 5.52074247e-02 | -2.13382791e+00 1.44315611e+00 5.52074247e-02 9 2.28229651e+00 -1.08807459e+00 1.48926117e+00 | 2.28229651e+00 -1.08807459e+00 1.48926117e+00 10 7.11419063e-01 -2.78573135e+00 1.75637712e+00 | 7.11419063e-01 -2.78573135e+00 1.75637712e+00 11 -8.59887663e-01 2.43064983e+00 -3.30084572e+00 | -8.59887663e-01 2.43064983e+00 -3.30084572e+00 12 -2.13382791e+00 1.44315611e+00 5.52074247e-02 | -2.13382791e+00 1.44315611e+00 5.52074247e-02 13 2.28229651e+00 -1.08807459e+00 1.48926117e+00 | 2.28229651e+00 -1.08807459e+00 1.48926117e+00 14 7.11419063e-01 -2.78573135e+00 1.75637712e+00 | 7.11419063e-01 -2.78573135e+00 1.75637712e+00 15 -8.59887663e-01 2.43064983e+00 -3.30084572e+00 | -8.59887663e-01 2.43064983e+00 -3.30084572e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = -99.2396171240608 2^p V(r_1,...,r_N) = -99.23961712406081 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 4.62948265e+00 1.59457437e+00 -1.64399903e+01 | 4.62948265e+00 1.59457437e+00 -1.64399903e+01 1 -1.96781123e+01 -7.46424217e+00 1.48062444e+01 | -1.96781123e+01 -7.46424217e+00 1.48062444e+01 2 3.34717038e+00 6.04602106e+00 -2.95339134e+00 | 3.34717038e+00 6.04602106e+00 -2.95339134e+00 3 1.17014593e+01 -1.76353259e-01 4.58713725e+00 | 1.17014593e+01 -1.76353259e-01 4.58713725e+00 4 4.62948265e+00 1.59457437e+00 -1.64399903e+01 | 4.62948265e+00 1.59457437e+00 -1.64399903e+01 5 -1.96781123e+01 -7.46424217e+00 1.48062444e+01 | -1.96781123e+01 -7.46424217e+00 1.48062444e+01 6 3.34717038e+00 6.04602106e+00 -2.95339134e+00 | 3.34717038e+00 6.04602106e+00 -2.95339134e+00 7 1.17014593e+01 -1.76353259e-01 4.58713725e+00 | 1.17014593e+01 -1.76353259e-01 4.58713725e+00 8 4.62948265e+00 1.59457437e+00 -1.64399903e+01 | 4.62948265e+00 1.59457437e+00 -1.64399903e+01 9 -1.96781123e+01 -7.46424217e+00 1.48062444e+01 | -1.96781123e+01 -7.46424217e+00 1.48062444e+01 10 3.34717038e+00 6.04602106e+00 -2.95339134e+00 | 3.34717038e+00 6.04602106e+00 -2.95339134e+00 11 1.17014593e+01 -1.76353259e-01 4.58713725e+00 | 1.17014593e+01 -1.76353259e-01 4.58713725e+00 12 4.62948265e+00 1.59457437e+00 -1.64399903e+01 | 4.62948265e+00 1.59457437e+00 -1.64399903e+01 13 -1.96781123e+01 -7.46424217e+00 1.48062444e+01 | -1.96781123e+01 -7.46424217e+00 1.48062444e+01 14 3.34717038e+00 6.04602106e+00 -2.95339134e+00 | 3.34717038e+00 6.04602106e+00 -2.95339134e+00 15 1.17014593e+01 -1.76353259e-01 4.58713725e+00 | 1.17014593e+01 -1.76353259e-01 4.58713725e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = -31.92430376120756 2^p V(r_1,...,r_N) = -31.92430376120756 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 -2.50681998e+01 8.43606445e+00 7.11839312e+00 | -2.50681998e+01 8.43606445e+00 7.11839312e+00 1 1.25000929e+00 -9.80763785e+00 -3.90789534e+00 | 1.25000929e+00 -9.80763785e+00 -3.90789534e+00 2 1.79219271e+00 -4.35408290e+00 -9.45395870e+00 | 1.79219271e+00 -4.35408290e+00 -9.45395870e+00 3 2.20259978e+01 5.72565630e+00 6.24346092e+00 | 2.20259978e+01 5.72565630e+00 6.24346092e+00 4 -2.50681998e+01 8.43606445e+00 7.11839312e+00 | -2.50681998e+01 8.43606445e+00 7.11839312e+00 5 1.25000929e+00 -9.80763785e+00 -3.90789534e+00 | 1.25000929e+00 -9.80763785e+00 -3.90789534e+00 6 1.79219271e+00 -4.35408290e+00 -9.45395870e+00 | 1.79219271e+00 -4.35408290e+00 -9.45395870e+00 7 2.20259978e+01 5.72565630e+00 6.24346092e+00 | 2.20259978e+01 5.72565630e+00 6.24346092e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = -91.7981987695137 2^p V(r_1,...,r_N) = -91.7981987695137 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 -4.27170588e+00 -4.53898515e+00 -2.19525151e+00 | -4.27170588e+00 -4.53898515e+00 -2.19525151e+00 1 1.03167153e+01 -2.14202600e+00 -1.53706258e+01 | 1.03167153e+01 -2.14202600e+00 -1.53706258e+01 2 -1.29412217e+01 -3.73818927e+00 6.37539557e+00 | -1.29412217e+01 -3.73818927e+00 6.37539557e+00 3 6.89621222e+00 1.04192004e+01 1.11904817e+01 | 6.89621222e+00 1.04192004e+01 1.11904817e+01 4 -4.27170588e+00 -4.53898515e+00 -2.19525151e+00 | -4.27170588e+00 -4.53898515e+00 -2.19525151e+00 5 1.03167153e+01 -2.14202600e+00 -1.53706258e+01 | 1.03167153e+01 -2.14202600e+00 -1.53706258e+01 6 -1.29412217e+01 -3.73818927e+00 6.37539557e+00 | -1.29412217e+01 -3.73818927e+00 6.37539557e+00 7 6.89621222e+00 1.04192004e+01 1.11904817e+01 | 6.89621222e+00 1.04192004e+01 1.11904817e+01 8 -4.27170588e+00 -4.53898515e+00 -2.19525151e+00 | -4.27170588e+00 -4.53898515e+00 -2.19525151e+00 9 1.03167153e+01 -2.14202600e+00 -1.53706258e+01 | 1.03167153e+01 -2.14202600e+00 -1.53706258e+01 10 -1.29412217e+01 -3.73818927e+00 6.37539557e+00 | -1.29412217e+01 -3.73818927e+00 6.37539557e+00 11 6.89621222e+00 1.04192004e+01 1.11904817e+01 | 6.89621222e+00 1.04192004e+01 1.11904817e+01 12 -4.27170588e+00 -4.53898515e+00 -2.19525151e+00 | -4.27170588e+00 -4.53898515e+00 -2.19525151e+00 13 1.03167153e+01 -2.14202600e+00 -1.53706258e+01 | 1.03167153e+01 -2.14202600e+00 -1.53706258e+01 14 -1.29412217e+01 -3.73818927e+00 6.37539557e+00 | -1.29412217e+01 -3.73818927e+00 6.37539557e+00 15 6.89621222e+00 1.04192004e+01 1.11904817e+01 | 6.89621222e+00 1.04192004e+01 1.11904817e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = -47.38630123343481 2^p V(r_1,...,r_N) = -47.38630123343482 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 -3.57682055e+00 1.34740310e+01 9.66750525e+00 | -3.57682055e+00 1.34740310e+01 9.66750525e+00 1 4.65480121e+00 3.98196914e+00 -7.27962503e+00 | 4.65480121e+00 3.98196914e+00 -7.27962503e+00 2 -8.10415407e-01 -5.50984808e+00 5.97267075e+00 | -8.10415407e-01 -5.50984808e+00 5.97267075e+00 3 -2.67565252e-01 -1.19461521e+01 -8.36055097e+00 | -2.67565252e-01 -1.19461521e+01 -8.36055097e+00 4 -3.57682055e+00 1.34740310e+01 9.66750525e+00 | -3.57682055e+00 1.34740310e+01 9.66750525e+00 5 4.65480121e+00 3.98196914e+00 -7.27962503e+00 | 4.65480121e+00 3.98196914e+00 -7.27962503e+00 6 -8.10415407e-01 -5.50984808e+00 5.97267075e+00 | -8.10415407e-01 -5.50984808e+00 5.97267075e+00 7 -2.67565252e-01 -1.19461521e+01 -8.36055097e+00 | -2.67565252e-01 -1.19461521e+01 -8.36055097e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = -29.893086405215286 2^p V(r_1,...,r_N) = -29.893086405215293 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 4.48310347e-01 -1.55717479e+01 5.41142040e+00 | 4.48310347e-01 -1.55717479e+01 5.41142040e+00 1 -1.97656087e+00 1.45823016e+01 -6.36087368e+00 | -1.97656087e+00 1.45823016e+01 -6.36087368e+00 2 -1.14412326e+01 -6.00517243e-01 -7.39475637e+00 | -1.14412326e+01 -6.00517243e-01 -7.39475637e+00 3 1.29694831e+01 1.58996353e+00 8.34420965e+00 | 1.29694831e+01 1.58996353e+00 8.34420965e+00 4 4.48310347e-01 -1.55717479e+01 5.41142040e+00 | 4.48310347e-01 -1.55717479e+01 5.41142040e+00 5 -1.97656087e+00 1.45823016e+01 -6.36087368e+00 | -1.97656087e+00 1.45823016e+01 -6.36087368e+00 6 -1.14412326e+01 -6.00517243e-01 -7.39475637e+00 | -1.14412326e+01 -6.00517243e-01 -7.39475637e+00 7 1.29694831e+01 1.58996353e+00 8.34420965e+00 | 1.29694831e+01 1.58996353e+00 8.34420965e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = -41.39222438395559 2^p V(r_1,...,r_N) = -41.39222438395562 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 -6.66184437e-02 3.69191609e-01 1.01981227e-01 | -6.66184437e-02 3.69191609e-01 1.01981227e-01 1 2.49894483e-01 -3.11575389e-01 2.06414373e-01 | 2.49894483e-01 -3.11575389e-01 2.06414373e-01 2 1.90865251e-01 1.07642434e-01 -6.53256474e-02 | 1.90865251e-01 1.07642434e-01 -6.53256474e-02 3 -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 | -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 4 -6.66184437e-02 3.69191609e-01 1.01981227e-01 | -6.66184437e-02 3.69191609e-01 1.01981227e-01 5 2.49894483e-01 -3.11575389e-01 2.06414373e-01 | 2.49894483e-01 -3.11575389e-01 2.06414373e-01 6 1.90865251e-01 1.07642434e-01 -6.53256474e-02 | 1.90865251e-01 1.07642434e-01 -6.53256474e-02 7 -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 | -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 8 -6.66184437e-02 3.69191609e-01 1.01981227e-01 | -6.66184437e-02 3.69191609e-01 1.01981227e-01 9 2.49894483e-01 -3.11575389e-01 2.06414373e-01 | 2.49894483e-01 -3.11575389e-01 2.06414373e-01 10 1.90865251e-01 1.07642434e-01 -6.53256474e-02 | 1.90865251e-01 1.07642434e-01 -6.53256474e-02 11 -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 | -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 12 -6.66184437e-02 3.69191609e-01 1.01981227e-01 | -6.66184437e-02 3.69191609e-01 1.01981227e-01 13 2.49894483e-01 -3.11575389e-01 2.06414373e-01 | 2.49894483e-01 -3.11575389e-01 2.06414373e-01 14 1.90865251e-01 1.07642434e-01 -6.53256474e-02 | 1.90865251e-01 1.07642434e-01 -6.53256474e-02 15 -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 | -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 16 -6.66184437e-02 3.69191609e-01 1.01981227e-01 | -6.66184437e-02 3.69191609e-01 1.01981227e-01 17 2.49894483e-01 -3.11575389e-01 2.06414373e-01 | 2.49894483e-01 -3.11575389e-01 2.06414373e-01 18 1.90865251e-01 1.07642434e-01 -6.53256474e-02 | 1.90865251e-01 1.07642434e-01 -6.53256474e-02 19 -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 | -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 20 -6.66184437e-02 3.69191609e-01 1.01981227e-01 | -6.66184437e-02 3.69191609e-01 1.01981227e-01 21 2.49894483e-01 -3.11575389e-01 2.06414373e-01 | 2.49894483e-01 -3.11575389e-01 2.06414373e-01 22 1.90865251e-01 1.07642434e-01 -6.53256474e-02 | 1.90865251e-01 1.07642434e-01 -6.53256474e-02 23 -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 | -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 24 -6.66184437e-02 3.69191609e-01 1.01981227e-01 | -6.66184437e-02 3.69191609e-01 1.01981227e-01 25 2.49894483e-01 -3.11575389e-01 2.06414373e-01 | 2.49894483e-01 -3.11575389e-01 2.06414373e-01 26 1.90865251e-01 1.07642434e-01 -6.53256474e-02 | 1.90865251e-01 1.07642434e-01 -6.53256474e-02 27 -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 | -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 28 -6.66184437e-02 3.69191609e-01 1.01981227e-01 | -6.66184437e-02 3.69191609e-01 1.01981227e-01 29 2.49894483e-01 -3.11575389e-01 2.06414373e-01 | 2.49894483e-01 -3.11575389e-01 2.06414373e-01 30 1.90865251e-01 1.07642434e-01 -6.53256474e-02 | 1.90865251e-01 1.07642434e-01 -6.53256474e-02 31 -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 | -3.74141290e-01 -1.65258654e-01 -2.43069952e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -20.009875959943567 2^p V(r_1,...,r_N) = -20.009875959943532 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 3.60482659e-01 -5.24170414e-01 1.32877351e+00 | 3.60482659e-01 -5.24170414e-01 1.32877351e+00 1 -2.88539501e-01 3.20999782e-01 1.47429582e+00 | -2.88539501e-01 3.20999782e-01 1.47429582e+00 2 -3.19763988e-01 -3.40763273e-01 -1.69244922e+00 | -3.19763988e-01 -3.40763273e-01 -1.69244922e+00 3 2.47820831e-01 5.43933904e-01 -1.11062011e+00 | 2.47820831e-01 5.43933904e-01 -1.11062011e+00 4 3.60482659e-01 -5.24170414e-01 1.32877351e+00 | 3.60482659e-01 -5.24170414e-01 1.32877351e+00 5 -2.88539501e-01 3.20999782e-01 1.47429582e+00 | -2.88539501e-01 3.20999782e-01 1.47429582e+00 6 -3.19763988e-01 -3.40763273e-01 -1.69244922e+00 | -3.19763988e-01 -3.40763273e-01 -1.69244922e+00 7 2.47820831e-01 5.43933904e-01 -1.11062011e+00 | 2.47820831e-01 5.43933904e-01 -1.11062011e+00 8 3.60482659e-01 -5.24170414e-01 1.32877351e+00 | 3.60482659e-01 -5.24170414e-01 1.32877351e+00 9 -2.88539501e-01 3.20999782e-01 1.47429582e+00 | -2.88539501e-01 3.20999782e-01 1.47429582e+00 10 -3.19763988e-01 -3.40763273e-01 -1.69244922e+00 | -3.19763988e-01 -3.40763273e-01 -1.69244922e+00 11 2.47820831e-01 5.43933904e-01 -1.11062011e+00 | 2.47820831e-01 5.43933904e-01 -1.11062011e+00 12 3.60482659e-01 -5.24170414e-01 1.32877351e+00 | 3.60482659e-01 -5.24170414e-01 1.32877351e+00 13 -2.88539501e-01 3.20999782e-01 1.47429582e+00 | -2.88539501e-01 3.20999782e-01 1.47429582e+00 14 -3.19763988e-01 -3.40763273e-01 -1.69244922e+00 | -3.19763988e-01 -3.40763273e-01 -1.69244922e+00 15 2.47820831e-01 5.43933904e-01 -1.11062011e+00 | 2.47820831e-01 5.43933904e-01 -1.11062011e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = -22.238950605818818 2^p V(r_1,...,r_N) = -22.238950605818815 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 -5.27129033e-01 1.19857261e+00 5.53785347e-01 | -5.27129033e-01 1.19857261e+00 5.53785347e-01 1 -4.23256296e-02 -1.42242711e+00 2.33106388e-01 | -4.23256296e-02 -1.42242711e+00 2.33106388e-01 2 8.41059641e-01 1.37837023e+00 -5.23072106e-01 | 8.41059641e-01 1.37837023e+00 -5.23072106e-01 3 -2.71604978e-01 -1.15451572e+00 -2.63819628e-01 | -2.71604978e-01 -1.15451572e+00 -2.63819628e-01 4 -5.27129033e-01 1.19857261e+00 5.53785347e-01 | -5.27129033e-01 1.19857261e+00 5.53785347e-01 5 -4.23256296e-02 -1.42242711e+00 2.33106388e-01 | -4.23256296e-02 -1.42242711e+00 2.33106388e-01 6 8.41059641e-01 1.37837023e+00 -5.23072106e-01 | 8.41059641e-01 1.37837023e+00 -5.23072106e-01 7 -2.71604978e-01 -1.15451572e+00 -2.63819628e-01 | -2.71604978e-01 -1.15451572e+00 -2.63819628e-01 8 -5.27129033e-01 1.19857261e+00 5.53785347e-01 | -5.27129033e-01 1.19857261e+00 5.53785347e-01 9 -4.23256296e-02 -1.42242711e+00 2.33106388e-01 | -4.23256296e-02 -1.42242711e+00 2.33106388e-01 10 8.41059641e-01 1.37837023e+00 -5.23072106e-01 | 8.41059641e-01 1.37837023e+00 -5.23072106e-01 11 -2.71604978e-01 -1.15451572e+00 -2.63819628e-01 | -2.71604978e-01 -1.15451572e+00 -2.63819628e-01 12 -5.27129033e-01 1.19857261e+00 5.53785347e-01 | -5.27129033e-01 1.19857261e+00 5.53785347e-01 13 -4.23256296e-02 -1.42242711e+00 2.33106388e-01 | -4.23256296e-02 -1.42242711e+00 2.33106388e-01 14 8.41059641e-01 1.37837023e+00 -5.23072106e-01 | 8.41059641e-01 1.37837023e+00 -5.23072106e-01 15 -2.71604978e-01 -1.15451572e+00 -2.63819628e-01 | -2.71604978e-01 -1.15451572e+00 -2.63819628e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-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)) = -8.003566432826602 2^p V(r_1,...,r_N) = -8.003566432826606 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 -5.61650185e-01 1.66848561e+00 1.43793663e+00 | -5.61650185e-01 1.66848561e+00 1.43793663e+00 1 6.28185710e-01 -1.39596682e+00 1.02548957e+00 | 6.28185710e-01 -1.39596682e+00 1.02548957e+00 2 2.10405665e-01 1.27291035e+00 -1.41539017e+00 | 2.10405665e-01 1.27291035e+00 -1.41539017e+00 3 -2.76941190e-01 -1.54542914e+00 -1.04803604e+00 | -2.76941190e-01 -1.54542914e+00 -1.04803604e+00 4 -5.61650185e-01 1.66848561e+00 1.43793663e+00 | -5.61650185e-01 1.66848561e+00 1.43793663e+00 5 6.28185710e-01 -1.39596682e+00 1.02548957e+00 | 6.28185710e-01 -1.39596682e+00 1.02548957e+00 6 2.10405665e-01 1.27291035e+00 -1.41539017e+00 | 2.10405665e-01 1.27291035e+00 -1.41539017e+00 7 -2.76941190e-01 -1.54542914e+00 -1.04803604e+00 | -2.76941190e-01 -1.54542914e+00 -1.04803604e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = -21.61206634612212 2^p V(r_1,...,r_N) = -21.612066346122138 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 1.13674690e+00 1.61102509e-01 1.31899950e+00 | 1.13674690e+00 1.61102509e-01 1.31899950e+00 1 -9.15364287e-01 8.63320070e-02 6.63337017e-01 | -9.15364287e-01 8.63320070e-02 6.63337017e-01 2 -1.11729438e+00 5.13630391e-01 -4.94453618e-01 | -1.11729438e+00 5.13630391e-01 -4.94453618e-01 3 8.95911772e-01 -7.61064908e-01 -1.48788290e+00 | 8.95911772e-01 -7.61064908e-01 -1.48788290e+00 4 1.13674690e+00 1.61102509e-01 1.31899950e+00 | 1.13674690e+00 1.61102509e-01 1.31899950e+00 5 -9.15364287e-01 8.63320070e-02 6.63337017e-01 | -9.15364287e-01 8.63320070e-02 6.63337017e-01 6 -1.11729438e+00 5.13630391e-01 -4.94453618e-01 | -1.11729438e+00 5.13630391e-01 -4.94453618e-01 7 8.95911772e-01 -7.61064908e-01 -1.48788290e+00 | 8.95911772e-01 -7.61064908e-01 -1.48788290e+00 8 1.13674690e+00 1.61102509e-01 1.31899950e+00 | 1.13674690e+00 1.61102509e-01 1.31899950e+00 9 -9.15364287e-01 8.63320070e-02 6.63337017e-01 | -9.15364287e-01 8.63320070e-02 6.63337017e-01 10 -1.11729438e+00 5.13630391e-01 -4.94453618e-01 | -1.11729438e+00 5.13630391e-01 -4.94453618e-01 11 8.95911772e-01 -7.61064908e-01 -1.48788290e+00 | 8.95911772e-01 -7.61064908e-01 -1.48788290e+00 12 1.13674690e+00 1.61102509e-01 1.31899950e+00 | 1.13674690e+00 1.61102509e-01 1.31899950e+00 13 -9.15364287e-01 8.63320070e-02 6.63337017e-01 | -9.15364287e-01 8.63320070e-02 6.63337017e-01 14 -1.11729438e+00 5.13630391e-01 -4.94453618e-01 | -1.11729438e+00 5.13630391e-01 -4.94453618e-01 15 8.95911772e-01 -7.61064908e-01 -1.48788290e+00 | 8.95911772e-01 -7.61064908e-01 -1.48788290e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -9.643976158483449 2^p V(r_1,...,r_N) = -9.643976158483444 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 2.02899162e+00 -5.13904092e-01 1.48748246e+00 | 2.02899162e+00 -5.13904092e-01 1.48748246e+00 1 -1.41709916e+00 6.80301700e-01 1.36342614e+00 | -1.41709916e+00 6.80301700e-01 1.36342614e+00 2 -1.66500195e+00 -5.44579143e-01 -1.13601958e+00 | -1.66500195e+00 -5.44579143e-01 -1.13601958e+00 3 1.05310948e+00 3.78181536e-01 -1.71488902e+00 | 1.05310948e+00 3.78181536e-01 -1.71488902e+00 4 2.02899162e+00 -5.13904092e-01 1.48748246e+00 | 2.02899162e+00 -5.13904092e-01 1.48748246e+00 5 -1.41709916e+00 6.80301700e-01 1.36342614e+00 | -1.41709916e+00 6.80301700e-01 1.36342614e+00 6 -1.66500195e+00 -5.44579143e-01 -1.13601958e+00 | -1.66500195e+00 -5.44579143e-01 -1.13601958e+00 7 1.05310948e+00 3.78181536e-01 -1.71488902e+00 | 1.05310948e+00 3.78181536e-01 -1.71488902e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = -8.910549424179543 2^p V(r_1,...,r_N) = -8.91054942417954 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 1.59091086e+00 1.14372954e+00 -2.03475441e-01 | 1.59091086e+00 1.14372954e+00 -2.03475441e-01 1 -1.65809292e+00 -1.65358851e+00 2.37545740e-01 | -1.65809292e+00 -1.65358851e+00 2.37545740e-01 2 -1.40329026e+00 1.28690952e+00 -3.90304574e-01 | -1.40329026e+00 1.28690952e+00 -3.90304574e-01 3 1.47047232e+00 -7.77050551e-01 3.56234275e-01 | 1.47047232e+00 -7.77050551e-01 3.56234275e-01 4 1.59091086e+00 1.14372954e+00 -2.03475441e-01 | 1.59091086e+00 1.14372954e+00 -2.03475441e-01 5 -1.65809292e+00 -1.65358851e+00 2.37545740e-01 | -1.65809292e+00 -1.65358851e+00 2.37545740e-01 6 -1.40329026e+00 1.28690952e+00 -3.90304574e-01 | -1.40329026e+00 1.28690952e+00 -3.90304574e-01 7 1.47047232e+00 -7.77050551e-01 3.56234275e-01 | 1.47047232e+00 -7.77050551e-01 3.56234275e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = TTT (Configuration in file "config-CH-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)) = -111.6476928912164 2^p V(r_1,...,r_N) = -111.64769289121634 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 -7.40512570e+00 6.58856870e+00 -2.00458106e+00 | -7.40512570e+00 6.58856870e+00 -2.00458106e+00 1 3.77816517e+00 1.01605789e+00 2.11485470e+00 | 3.77816517e+00 1.01605789e+00 2.11485470e+00 2 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 | 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 3 -1.61367368e+00 -4.12697402e+00 2.27835122e+00 | -1.61367368e+00 -4.12697402e+00 2.27835122e+00 4 -7.40512570e+00 6.58856870e+00 -2.00458106e+00 | -7.40512570e+00 6.58856870e+00 -2.00458106e+00 5 3.77816517e+00 1.01605789e+00 2.11485470e+00 | 3.77816517e+00 1.01605789e+00 2.11485470e+00 6 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 | 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 7 -1.61367368e+00 -4.12697402e+00 2.27835122e+00 | -1.61367368e+00 -4.12697402e+00 2.27835122e+00 8 -7.40512570e+00 6.58856870e+00 -2.00458106e+00 | -7.40512570e+00 6.58856870e+00 -2.00458106e+00 9 3.77816517e+00 1.01605789e+00 2.11485470e+00 | 3.77816517e+00 1.01605789e+00 2.11485470e+00 10 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 | 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 11 -1.61367368e+00 -4.12697402e+00 2.27835122e+00 | -1.61367368e+00 -4.12697402e+00 2.27835122e+00 12 -7.40512570e+00 6.58856870e+00 -2.00458106e+00 | -7.40512570e+00 6.58856870e+00 -2.00458106e+00 13 3.77816517e+00 1.01605789e+00 2.11485470e+00 | 3.77816517e+00 1.01605789e+00 2.11485470e+00 14 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 | 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 15 -1.61367368e+00 -4.12697402e+00 2.27835122e+00 | -1.61367368e+00 -4.12697402e+00 2.27835122e+00 16 -7.40512570e+00 6.58856870e+00 -2.00458106e+00 | -7.40512570e+00 6.58856870e+00 -2.00458106e+00 17 3.77816517e+00 1.01605789e+00 2.11485470e+00 | 3.77816517e+00 1.01605789e+00 2.11485470e+00 18 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 | 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 19 -1.61367368e+00 -4.12697402e+00 2.27835122e+00 | -1.61367368e+00 -4.12697402e+00 2.27835122e+00 20 -7.40512570e+00 6.58856870e+00 -2.00458106e+00 | -7.40512570e+00 6.58856870e+00 -2.00458106e+00 21 3.77816517e+00 1.01605789e+00 2.11485470e+00 | 3.77816517e+00 1.01605789e+00 2.11485470e+00 22 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 | 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 23 -1.61367368e+00 -4.12697402e+00 2.27835122e+00 | -1.61367368e+00 -4.12697402e+00 2.27835122e+00 24 -7.40512570e+00 6.58856870e+00 -2.00458106e+00 | -7.40512570e+00 6.58856870e+00 -2.00458106e+00 25 3.77816517e+00 1.01605789e+00 2.11485470e+00 | 3.77816517e+00 1.01605789e+00 2.11485470e+00 26 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 | 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 27 -1.61367368e+00 -4.12697402e+00 2.27835122e+00 | -1.61367368e+00 -4.12697402e+00 2.27835122e+00 28 -7.40512570e+00 6.58856870e+00 -2.00458106e+00 | -7.40512570e+00 6.58856870e+00 -2.00458106e+00 29 3.77816517e+00 1.01605789e+00 2.11485470e+00 | 3.77816517e+00 1.01605789e+00 2.11485470e+00 30 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 | 5.24063421e+00 -3.47765257e+00 -2.38862487e+00 31 -1.61367368e+00 -4.12697402e+00 2.27835122e+00 | -1.61367368e+00 -4.12697402e+00 2.27835122e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = TTF (Configuration in file "config-CH-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)) = -56.73356672134813 2^p V(r_1,...,r_N) = -56.733566721348105 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 2.54534339e-01 -6.83934770e+00 -6.56186392e+00 | 2.54534339e-01 -6.83934770e+00 -6.56186392e+00 1 -2.48060146e+00 1.04627877e+01 -5.63209471e+00 | -2.48060146e+00 1.04627877e+01 -5.63209471e+00 2 1.41770229e-01 -9.12844073e-03 -1.44118158e+00 | 1.41770229e-01 -9.12844073e-03 -1.44118158e+00 3 2.08429689e+00 -3.61431161e+00 1.36351402e+01 | 2.08429689e+00 -3.61431161e+00 1.36351402e+01 4 2.54534339e-01 -6.83934770e+00 -6.56186392e+00 | 2.54534339e-01 -6.83934770e+00 -6.56186392e+00 5 -2.48060146e+00 1.04627877e+01 -5.63209471e+00 | -2.48060146e+00 1.04627877e+01 -5.63209471e+00 6 1.41770229e-01 -9.12844073e-03 -1.44118158e+00 | 1.41770229e-01 -9.12844073e-03 -1.44118158e+00 7 2.08429689e+00 -3.61431161e+00 1.36351402e+01 | 2.08429689e+00 -3.61431161e+00 1.36351402e+01 8 2.54534339e-01 -6.83934770e+00 -6.56186392e+00 | 2.54534339e-01 -6.83934770e+00 -6.56186392e+00 9 -2.48060146e+00 1.04627877e+01 -5.63209471e+00 | -2.48060146e+00 1.04627877e+01 -5.63209471e+00 10 1.41770229e-01 -9.12844073e-03 -1.44118158e+00 | 1.41770229e-01 -9.12844073e-03 -1.44118158e+00 11 2.08429689e+00 -3.61431161e+00 1.36351402e+01 | 2.08429689e+00 -3.61431161e+00 1.36351402e+01 12 2.54534339e-01 -6.83934770e+00 -6.56186392e+00 | 2.54534339e-01 -6.83934770e+00 -6.56186392e+00 13 -2.48060146e+00 1.04627877e+01 -5.63209471e+00 | -2.48060146e+00 1.04627877e+01 -5.63209471e+00 14 1.41770229e-01 -9.12844073e-03 -1.44118158e+00 | 1.41770229e-01 -9.12844073e-03 -1.44118158e+00 15 2.08429689e+00 -3.61431161e+00 1.36351402e+01 | 2.08429689e+00 -3.61431161e+00 1.36351402e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = TFT (Configuration in file "config-CH-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)) = -43.640800607323186 2^p V(r_1,...,r_N) = -43.64080060732324 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 -1.83373938e+00 3.03010807e+00 -8.60345970e-01 | -1.83373938e+00 3.03010807e+00 -8.60345970e-01 1 3.37576683e+00 -3.11052095e+00 -5.72205155e-01 | 3.37576683e+00 -3.11052095e+00 -5.72205155e-01 2 -5.70160768e-01 -1.95957104e+00 2.19313249e+00 | -5.70160768e-01 -1.95957104e+00 2.19313249e+00 3 -9.71866682e-01 2.03998393e+00 -7.60581366e-01 | -9.71866682e-01 2.03998393e+00 -7.60581366e-01 4 -1.83373938e+00 3.03010807e+00 -8.60345970e-01 | -1.83373938e+00 3.03010807e+00 -8.60345970e-01 5 3.37576683e+00 -3.11052095e+00 -5.72205155e-01 | 3.37576683e+00 -3.11052095e+00 -5.72205155e-01 6 -5.70160768e-01 -1.95957104e+00 2.19313249e+00 | -5.70160768e-01 -1.95957104e+00 2.19313249e+00 7 -9.71866682e-01 2.03998393e+00 -7.60581366e-01 | -9.71866682e-01 2.03998393e+00 -7.60581366e-01 8 -1.83373938e+00 3.03010807e+00 -8.60345970e-01 | -1.83373938e+00 3.03010807e+00 -8.60345970e-01 9 3.37576683e+00 -3.11052095e+00 -5.72205155e-01 | 3.37576683e+00 -3.11052095e+00 -5.72205155e-01 10 -5.70160768e-01 -1.95957104e+00 2.19313249e+00 | -5.70160768e-01 -1.95957104e+00 2.19313249e+00 11 -9.71866682e-01 2.03998393e+00 -7.60581366e-01 | -9.71866682e-01 2.03998393e+00 -7.60581366e-01 12 -1.83373938e+00 3.03010807e+00 -8.60345970e-01 | -1.83373938e+00 3.03010807e+00 -8.60345970e-01 13 3.37576683e+00 -3.11052095e+00 -5.72205155e-01 | 3.37576683e+00 -3.11052095e+00 -5.72205155e-01 14 -5.70160768e-01 -1.95957104e+00 2.19313249e+00 | -5.70160768e-01 -1.95957104e+00 2.19313249e+00 15 -9.71866682e-01 2.03998393e+00 -7.60581366e-01 | -9.71866682e-01 2.03998393e+00 -7.60581366e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = TFF (Configuration in file "config-CH-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)) = -21.107943586673514 2^p V(r_1,...,r_N) = -21.107943586673507 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 9.31259271e-01 8.95881124e+00 -3.37606214e+00 | 9.31259271e-01 8.95881124e+00 -3.37606214e+00 1 -4.62394317e+00 -1.11484920e+00 -1.15480331e+00 | -4.62394317e+00 -1.11484920e+00 -1.15480331e+00 2 3.71636879e+00 -9.48829053e+00 7.79822501e+00 | 3.71636879e+00 -9.48829053e+00 7.79822501e+00 3 -2.36848885e-02 1.64432849e+00 -3.26735956e+00 | -2.36848885e-02 1.64432849e+00 -3.26735956e+00 4 9.31259271e-01 8.95881124e+00 -3.37606214e+00 | 9.31259271e-01 8.95881124e+00 -3.37606214e+00 5 -4.62394317e+00 -1.11484920e+00 -1.15480331e+00 | -4.62394317e+00 -1.11484920e+00 -1.15480331e+00 6 3.71636879e+00 -9.48829053e+00 7.79822501e+00 | 3.71636879e+00 -9.48829053e+00 7.79822501e+00 7 -2.36848885e-02 1.64432849e+00 -3.26735956e+00 | -2.36848885e-02 1.64432849e+00 -3.26735956e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = FTT (Configuration in file "config-CH-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)) = -48.497698003018414 2^p V(r_1,...,r_N) = -48.49769800301843 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 -4.56541578e+00 -1.61551220e+01 1.00951050e+01 | -4.56541578e+00 -1.61551220e+01 1.00951050e+01 1 -1.21832004e+01 8.42043831e+00 -1.20883475e+01 | -1.21832004e+01 8.42043831e+00 -1.20883475e+01 2 4.25506654e+00 -5.53012812e+00 2.62732803e+00 | 4.25506654e+00 -5.53012812e+00 2.62732803e+00 3 1.24935496e+01 1.32648118e+01 -6.34085541e-01 | 1.24935496e+01 1.32648118e+01 -6.34085541e-01 4 -4.56541578e+00 -1.61551220e+01 1.00951050e+01 | -4.56541578e+00 -1.61551220e+01 1.00951050e+01 5 -1.21832004e+01 8.42043831e+00 -1.20883475e+01 | -1.21832004e+01 8.42043831e+00 -1.20883475e+01 6 4.25506654e+00 -5.53012812e+00 2.62732803e+00 | 4.25506654e+00 -5.53012812e+00 2.62732803e+00 7 1.24935496e+01 1.32648118e+01 -6.34085541e-01 | 1.24935496e+01 1.32648118e+01 -6.34085541e-01 8 -4.56541578e+00 -1.61551220e+01 1.00951050e+01 | -4.56541578e+00 -1.61551220e+01 1.00951050e+01 9 -1.21832004e+01 8.42043831e+00 -1.20883475e+01 | -1.21832004e+01 8.42043831e+00 -1.20883475e+01 10 4.25506654e+00 -5.53012812e+00 2.62732803e+00 | 4.25506654e+00 -5.53012812e+00 2.62732803e+00 11 1.24935496e+01 1.32648118e+01 -6.34085541e-01 | 1.24935496e+01 1.32648118e+01 -6.34085541e-01 12 -4.56541578e+00 -1.61551220e+01 1.00951050e+01 | -4.56541578e+00 -1.61551220e+01 1.00951050e+01 13 -1.21832004e+01 8.42043831e+00 -1.20883475e+01 | -1.21832004e+01 8.42043831e+00 -1.20883475e+01 14 4.25506654e+00 -5.53012812e+00 2.62732803e+00 | 4.25506654e+00 -5.53012812e+00 2.62732803e+00 15 1.24935496e+01 1.32648118e+01 -6.34085541e-01 | 1.24935496e+01 1.32648118e+01 -6.34085541e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = FTF (Configuration in file "config-CH-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)) = -23.338726354999565 2^p V(r_1,...,r_N) = -23.338726354999565 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 -5.48123326e+00 6.00779822e+00 -8.18552010e+00 | -5.48123326e+00 6.00779822e+00 -8.18552010e+00 1 1.30614175e+00 -2.38700514e+00 -2.44272263e+00 | 1.30614175e+00 -2.38700514e+00 -2.44272263e+00 2 -6.42642018e+00 -7.22413109e+00 4.24715639e+00 | -6.42642018e+00 -7.22413109e+00 4.24715639e+00 3 1.06015117e+01 3.60333801e+00 6.38108634e+00 | 1.06015117e+01 3.60333801e+00 6.38108634e+00 4 -5.48123326e+00 6.00779822e+00 -8.18552010e+00 | -5.48123326e+00 6.00779822e+00 -8.18552010e+00 5 1.30614175e+00 -2.38700514e+00 -2.44272263e+00 | 1.30614175e+00 -2.38700514e+00 -2.44272263e+00 6 -6.42642018e+00 -7.22413109e+00 4.24715639e+00 | -6.42642018e+00 -7.22413109e+00 4.24715639e+00 7 1.06015117e+01 3.60333801e+00 6.38108634e+00 | 1.06015117e+01 3.60333801e+00 6.38108634e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = FFT (Configuration in file "config-CH-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)) = -22.062802939499356 2^p V(r_1,...,r_N) = -22.062802939499363 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 -3.73824417e+00 -1.81093126e+00 -3.22234853e+00 | -3.73824417e+00 -1.81093126e+00 -3.22234853e+00 1 -1.44352902e-01 -3.43966951e-01 5.17961330e-01 | -1.44352902e-01 -3.43966951e-01 5.17961330e-01 2 -6.24449749e-01 3.56302399e+00 1.38672810e+00 | -6.24449749e-01 3.56302399e+00 1.38672810e+00 3 4.50704682e+00 -1.40812578e+00 1.31765911e+00 | 4.50704682e+00 -1.40812578e+00 1.31765911e+00 4 -3.73824417e+00 -1.81093126e+00 -3.22234853e+00 | -3.73824417e+00 -1.81093126e+00 -3.22234853e+00 5 -1.44352902e-01 -3.43966951e-01 5.17961330e-01 | -1.44352902e-01 -3.43966951e-01 5.17961330e-01 6 -6.24449749e-01 3.56302399e+00 1.38672810e+00 | -6.24449749e-01 3.56302399e+00 1.38672810e+00 7 4.50704682e+00 -1.40812578e+00 1.31765911e+00 | 4.50704682e+00 -1.40812578e+00 1.31765911e+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.