!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : Sim_LAMMPS_ReaxFF_AnGoddard_2015_BC__SM_389039364091_000 Supported species : B C random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTT (Configuration in file "config-B-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)) = -177.5279698226684 2^p V(r_1,...,r_N) = -177.52796982266253 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 -2.43882370e-01 -2.07136822e+00 7.79273140e-01 | -2.43882370e-01 -2.07136822e+00 7.79273140e-01 1 9.27283641e-01 1.00359120e+00 -2.19010825e+00 | 9.27283641e-01 1.00359120e+00 -2.19010825e+00 2 1.16605578e+00 -5.37222295e-01 6.38892632e-01 | 1.16605578e+00 -5.37222295e-01 6.38892632e-01 3 -1.84945705e+00 1.60499932e+00 7.71942478e-01 | -1.84945705e+00 1.60499932e+00 7.71942478e-01 4 -2.43882370e-01 -2.07136822e+00 7.79273140e-01 | -2.43882370e-01 -2.07136822e+00 7.79273140e-01 5 9.27283641e-01 1.00359120e+00 -2.19010825e+00 | 9.27283641e-01 1.00359120e+00 -2.19010825e+00 6 1.16605578e+00 -5.37222295e-01 6.38892632e-01 | 1.16605578e+00 -5.37222295e-01 6.38892632e-01 7 -1.84945705e+00 1.60499932e+00 7.71942478e-01 | -1.84945705e+00 1.60499932e+00 7.71942478e-01 8 -2.43882370e-01 -2.07136822e+00 7.79273140e-01 | -2.43882370e-01 -2.07136822e+00 7.79273140e-01 9 9.27283641e-01 1.00359120e+00 -2.19010825e+00 | 9.27283641e-01 1.00359120e+00 -2.19010825e+00 10 1.16605578e+00 -5.37222295e-01 6.38892632e-01 | 1.16605578e+00 -5.37222295e-01 6.38892632e-01 11 -1.84945705e+00 1.60499932e+00 7.71942478e-01 | -1.84945705e+00 1.60499932e+00 7.71942478e-01 12 -2.43882370e-01 -2.07136822e+00 7.79273140e-01 | -2.43882370e-01 -2.07136822e+00 7.79273140e-01 13 9.27283641e-01 1.00359120e+00 -2.19010825e+00 | 9.27283641e-01 1.00359120e+00 -2.19010825e+00 14 1.16605578e+00 -5.37222295e-01 6.38892632e-01 | 1.16605578e+00 -5.37222295e-01 6.38892632e-01 15 -1.84945705e+00 1.60499932e+00 7.71942478e-01 | -1.84945705e+00 1.60499932e+00 7.71942478e-01 16 -2.43882370e-01 -2.07136822e+00 7.79273140e-01 | -2.43882370e-01 -2.07136822e+00 7.79273140e-01 17 9.27283641e-01 1.00359120e+00 -2.19010825e+00 | 9.27283641e-01 1.00359120e+00 -2.19010825e+00 18 1.16605578e+00 -5.37222295e-01 6.38892632e-01 | 1.16605578e+00 -5.37222295e-01 6.38892632e-01 19 -1.84945705e+00 1.60499932e+00 7.71942478e-01 | -1.84945705e+00 1.60499932e+00 7.71942478e-01 20 -2.43882370e-01 -2.07136822e+00 7.79273140e-01 | -2.43882370e-01 -2.07136822e+00 7.79273140e-01 21 9.27283641e-01 1.00359120e+00 -2.19010825e+00 | 9.27283641e-01 1.00359120e+00 -2.19010825e+00 22 1.16605578e+00 -5.37222295e-01 6.38892632e-01 | 1.16605578e+00 -5.37222295e-01 6.38892632e-01 23 -1.84945705e+00 1.60499932e+00 7.71942478e-01 | -1.84945705e+00 1.60499932e+00 7.71942478e-01 24 -2.43882370e-01 -2.07136822e+00 7.79273140e-01 | -2.43882370e-01 -2.07136822e+00 7.79273140e-01 25 9.27283641e-01 1.00359120e+00 -2.19010825e+00 | 9.27283641e-01 1.00359120e+00 -2.19010825e+00 26 1.16605578e+00 -5.37222295e-01 6.38892632e-01 | 1.16605578e+00 -5.37222295e-01 6.38892632e-01 27 -1.84945705e+00 1.60499932e+00 7.71942478e-01 | -1.84945705e+00 1.60499932e+00 7.71942478e-01 28 -2.43882370e-01 -2.07136822e+00 7.79273140e-01 | -2.43882370e-01 -2.07136822e+00 7.79273140e-01 29 9.27283641e-01 1.00359120e+00 -2.19010825e+00 | 9.27283641e-01 1.00359120e+00 -2.19010825e+00 30 1.16605578e+00 -5.37222295e-01 6.38892632e-01 | 1.16605578e+00 -5.37222295e-01 6.38892632e-01 31 -1.84945705e+00 1.60499932e+00 7.71942478e-01 | -1.84945705e+00 1.60499932e+00 7.71942478e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TTF (Configuration in file "config-B-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)) = -63.69866023309043 2^p V(r_1,...,r_N) = -63.698660233089946 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 1.09201995e+00 2.37318290e-02 8.76562443e+00 | 1.09201995e+00 2.37318290e-02 8.76562443e+00 1 -7.35987541e-01 2.84324223e-02 5.61019366e+00 | -7.35987541e-01 2.84324223e-02 5.61019366e+00 2 -1.53715412e+00 3.01087247e+00 -7.55971220e+00 | -1.53715412e+00 3.01087247e+00 -7.55971220e+00 3 1.18112170e+00 -3.06303672e+00 -6.81610588e+00 | 1.18112170e+00 -3.06303672e+00 -6.81610588e+00 4 1.09201995e+00 2.37318290e-02 8.76562443e+00 | 1.09201995e+00 2.37318290e-02 8.76562443e+00 5 -7.35987541e-01 2.84324223e-02 5.61019366e+00 | -7.35987541e-01 2.84324223e-02 5.61019366e+00 6 -1.53715412e+00 3.01087247e+00 -7.55971220e+00 | -1.53715412e+00 3.01087247e+00 -7.55971220e+00 7 1.18112170e+00 -3.06303672e+00 -6.81610588e+00 | 1.18112170e+00 -3.06303672e+00 -6.81610588e+00 8 1.09201995e+00 2.37318290e-02 8.76562443e+00 | 1.09201995e+00 2.37318290e-02 8.76562443e+00 9 -7.35987541e-01 2.84324223e-02 5.61019366e+00 | -7.35987541e-01 2.84324223e-02 5.61019366e+00 10 -1.53715412e+00 3.01087247e+00 -7.55971220e+00 | -1.53715412e+00 3.01087247e+00 -7.55971220e+00 11 1.18112170e+00 -3.06303672e+00 -6.81610588e+00 | 1.18112170e+00 -3.06303672e+00 -6.81610588e+00 12 1.09201995e+00 2.37318290e-02 8.76562443e+00 | 1.09201995e+00 2.37318290e-02 8.76562443e+00 13 -7.35987541e-01 2.84324223e-02 5.61019366e+00 | -7.35987541e-01 2.84324223e-02 5.61019366e+00 14 -1.53715412e+00 3.01087247e+00 -7.55971220e+00 | -1.53715412e+00 3.01087247e+00 -7.55971220e+00 15 1.18112170e+00 -3.06303672e+00 -6.81610588e+00 | 1.18112170e+00 -3.06303672e+00 -6.81610588e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFT (Configuration in file "config-B-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)) = -62.82488417445208 2^p V(r_1,...,r_N) = -62.82488417445197 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 -3.61465337e-01 8.06071241e+00 -4.96004339e-01 | -3.61465337e-01 8.06071241e+00 -4.96004339e-01 1 -1.58088862e+00 -7.89411185e+00 -3.80404320e+00 | -1.58088862e+00 -7.89411185e+00 -3.80404320e+00 2 8.70015902e-01 8.60780135e+00 8.72262543e-02 | 8.70015902e-01 8.60780135e+00 8.72262543e-02 3 1.07233806e+00 -8.77440190e+00 4.21282129e+00 | 1.07233806e+00 -8.77440190e+00 4.21282129e+00 4 -3.61465337e-01 8.06071241e+00 -4.96004339e-01 | -3.61465337e-01 8.06071241e+00 -4.96004339e-01 5 -1.58088862e+00 -7.89411185e+00 -3.80404320e+00 | -1.58088862e+00 -7.89411185e+00 -3.80404320e+00 6 8.70015902e-01 8.60780135e+00 8.72262543e-02 | 8.70015902e-01 8.60780135e+00 8.72262543e-02 7 1.07233806e+00 -8.77440190e+00 4.21282129e+00 | 1.07233806e+00 -8.77440190e+00 4.21282129e+00 8 -3.61465337e-01 8.06071241e+00 -4.96004339e-01 | -3.61465337e-01 8.06071241e+00 -4.96004339e-01 9 -1.58088862e+00 -7.89411185e+00 -3.80404320e+00 | -1.58088862e+00 -7.89411185e+00 -3.80404320e+00 10 8.70015902e-01 8.60780135e+00 8.72262543e-02 | 8.70015902e-01 8.60780135e+00 8.72262543e-02 11 1.07233806e+00 -8.77440190e+00 4.21282129e+00 | 1.07233806e+00 -8.77440190e+00 4.21282129e+00 12 -3.61465337e-01 8.06071241e+00 -4.96004339e-01 | -3.61465337e-01 8.06071241e+00 -4.96004339e-01 13 -1.58088862e+00 -7.89411185e+00 -3.80404320e+00 | -1.58088862e+00 -7.89411185e+00 -3.80404320e+00 14 8.70015902e-01 8.60780135e+00 8.72262543e-02 | 8.70015902e-01 8.60780135e+00 8.72262543e-02 15 1.07233806e+00 -8.77440190e+00 4.21282129e+00 | 1.07233806e+00 -8.77440190e+00 4.21282129e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = TFF (Configuration in file "config-B-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)) = -32.86664702254597 2^p V(r_1,...,r_N) = -32.866647022545955 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 3.29083790e+00 4.80438730e+00 6.98716194e+00 | 3.29083790e+00 4.80438730e+00 6.98716194e+00 1 -1.91005342e+00 -3.05066708e+00 6.49090287e+00 | -1.91005342e+00 -3.05066708e+00 6.49090287e+00 2 -1.22357769e+00 6.53391959e+00 -4.35361786e+00 | -1.22357769e+00 6.53391959e+00 -4.35361786e+00 3 -1.57206796e-01 -8.28763982e+00 -9.12444695e+00 | -1.57206796e-01 -8.28763982e+00 -9.12444695e+00 4 3.29083790e+00 4.80438730e+00 6.98716194e+00 | 3.29083790e+00 4.80438730e+00 6.98716194e+00 5 -1.91005342e+00 -3.05066708e+00 6.49090287e+00 | -1.91005342e+00 -3.05066708e+00 6.49090287e+00 6 -1.22357769e+00 6.53391959e+00 -4.35361786e+00 | -1.22357769e+00 6.53391959e+00 -4.35361786e+00 7 -1.57206796e-01 -8.28763982e+00 -9.12444695e+00 | -1.57206796e-01 -8.28763982e+00 -9.12444695e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTT (Configuration in file "config-B-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)) = -76.10560043461184 2^p V(r_1,...,r_N) = -76.10560043461123 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 9.92991597e+00 -7.55189714e-01 9.70971887e-01 | 9.92991597e+00 -7.55189714e-01 9.70971887e-01 1 -9.34579612e+00 -6.06474384e-02 4.19220565e-01 | -9.34579612e+00 -6.06474384e-02 4.19220565e-01 2 -9.51569886e+00 5.02170827e-01 -7.06350400e-01 | -9.51569886e+00 5.02170827e-01 -7.06350400e-01 3 8.93157901e+00 3.13666325e-01 -6.83842052e-01 | 8.93157901e+00 3.13666325e-01 -6.83842052e-01 4 9.92991597e+00 -7.55189714e-01 9.70971887e-01 | 9.92991597e+00 -7.55189714e-01 9.70971887e-01 5 -9.34579612e+00 -6.06474384e-02 4.19220565e-01 | -9.34579612e+00 -6.06474384e-02 4.19220565e-01 6 -9.51569886e+00 5.02170827e-01 -7.06350400e-01 | -9.51569886e+00 5.02170827e-01 -7.06350400e-01 7 8.93157901e+00 3.13666325e-01 -6.83842052e-01 | 8.93157901e+00 3.13666325e-01 -6.83842052e-01 8 9.92991597e+00 -7.55189714e-01 9.70971887e-01 | 9.92991597e+00 -7.55189714e-01 9.70971887e-01 9 -9.34579612e+00 -6.06474384e-02 4.19220565e-01 | -9.34579612e+00 -6.06474384e-02 4.19220565e-01 10 -9.51569886e+00 5.02170827e-01 -7.06350400e-01 | -9.51569886e+00 5.02170827e-01 -7.06350400e-01 11 8.93157901e+00 3.13666325e-01 -6.83842052e-01 | 8.93157901e+00 3.13666325e-01 -6.83842052e-01 12 9.92991597e+00 -7.55189714e-01 9.70971887e-01 | 9.92991597e+00 -7.55189714e-01 9.70971887e-01 13 -9.34579612e+00 -6.06474384e-02 4.19220565e-01 | -9.34579612e+00 -6.06474384e-02 4.19220565e-01 14 -9.51569886e+00 5.02170827e-01 -7.06350400e-01 | -9.51569886e+00 5.02170827e-01 -7.06350400e-01 15 8.93157901e+00 3.13666325e-01 -6.83842052e-01 | 8.93157901e+00 3.13666325e-01 -6.83842052e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FTF (Configuration in file "config-B-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)) = -34.59966574824196 2^p V(r_1,...,r_N) = -34.59966574824202 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 6.34146682e+00 2.47078401e+00 2.68869751e+00 | 6.34146682e+00 2.47078401e+00 2.68869751e+00 1 -7.25085546e+00 9.22188270e-01 8.03339118e+00 | -7.25085546e+00 9.22188270e-01 8.03339118e+00 2 -4.91846568e+00 5.98360791e-01 -7.47989769e+00 | -4.91846568e+00 5.98360791e-01 -7.47989769e+00 3 5.82785432e+00 -3.99133307e+00 -3.24219101e+00 | 5.82785432e+00 -3.99133307e+00 -3.24219101e+00 4 6.34146682e+00 2.47078401e+00 2.68869751e+00 | 6.34146682e+00 2.47078401e+00 2.68869751e+00 5 -7.25085546e+00 9.22188270e-01 8.03339118e+00 | -7.25085546e+00 9.22188270e-01 8.03339118e+00 6 -4.91846568e+00 5.98360791e-01 -7.47989769e+00 | -4.91846568e+00 5.98360791e-01 -7.47989769e+00 7 5.82785432e+00 -3.99133307e+00 -3.24219101e+00 | 5.82785432e+00 -3.99133307e+00 -3.24219101e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = B, PBC = FFT (Configuration in file "config-B-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)) = -36.99809784121617 2^p V(r_1,...,r_N) = -36.99809784121615 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 6.93449175e+00 8.20626015e+00 -2.07482876e-02 | 6.93449175e+00 8.20626015e+00 -2.07482876e-02 1 -6.93305570e+00 -7.22146358e+00 9.08152254e-01 | -6.93305570e+00 -7.22146358e+00 9.08152254e-01 2 -7.40773344e+00 6.10226593e+00 -1.06833399e+00 | -7.40773344e+00 6.10226593e+00 -1.06833399e+00 3 7.40629739e+00 -7.08706250e+00 1.80930021e-01 | 7.40629739e+00 -7.08706250e+00 1.80930021e-01 4 6.93449175e+00 8.20626015e+00 -2.07482876e-02 | 6.93449175e+00 8.20626015e+00 -2.07482876e-02 5 -6.93305570e+00 -7.22146358e+00 9.08152254e-01 | -6.93305570e+00 -7.22146358e+00 9.08152254e-01 6 -7.40773344e+00 6.10226593e+00 -1.06833399e+00 | -7.40773344e+00 6.10226593e+00 -1.06833399e+00 7 7.40629739e+00 -7.08706250e+00 1.80930021e-01 | 7.40629739e+00 -7.08706250e+00 1.80930021e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ 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)) = -69.05000005615426 2^p V(r_1,...,r_N) = -69.05000005616013 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 -4.01591579e+00 9.37091417e+00 3.30879261e+00 | -4.01591579e+00 9.37091417e+00 3.30879261e+00 1 2.22409229e+01 -3.43964331e+00 1.50678540e+01 | 2.22409229e+01 -3.43964331e+00 1.50678540e+01 2 2.65293555e+00 4.76030572e+00 -1.83142726e+01 | 2.65293555e+00 4.76030572e+00 -1.83142726e+01 3 -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 | -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 4 -4.01591579e+00 9.37091417e+00 3.30879261e+00 | -4.01591579e+00 9.37091417e+00 3.30879261e+00 5 2.22409229e+01 -3.43964331e+00 1.50678540e+01 | 2.22409229e+01 -3.43964331e+00 1.50678540e+01 6 2.65293555e+00 4.76030572e+00 -1.83142726e+01 | 2.65293555e+00 4.76030572e+00 -1.83142726e+01 7 -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 | -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 8 -4.01591579e+00 9.37091417e+00 3.30879261e+00 | -4.01591579e+00 9.37091417e+00 3.30879261e+00 9 2.22409229e+01 -3.43964331e+00 1.50678540e+01 | 2.22409229e+01 -3.43964331e+00 1.50678540e+01 10 2.65293555e+00 4.76030572e+00 -1.83142726e+01 | 2.65293555e+00 4.76030572e+00 -1.83142726e+01 11 -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 | -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 12 -4.01591579e+00 9.37091417e+00 3.30879261e+00 | -4.01591579e+00 9.37091417e+00 3.30879261e+00 13 2.22409229e+01 -3.43964331e+00 1.50678540e+01 | 2.22409229e+01 -3.43964331e+00 1.50678540e+01 14 2.65293555e+00 4.76030572e+00 -1.83142726e+01 | 2.65293555e+00 4.76030572e+00 -1.83142726e+01 15 -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 | -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 16 -4.01591579e+00 9.37091417e+00 3.30879261e+00 | -4.01591579e+00 9.37091417e+00 3.30879261e+00 17 2.22409229e+01 -3.43964331e+00 1.50678540e+01 | 2.22409229e+01 -3.43964331e+00 1.50678540e+01 18 2.65293555e+00 4.76030572e+00 -1.83142726e+01 | 2.65293555e+00 4.76030572e+00 -1.83142726e+01 19 -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 | -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 20 -4.01591579e+00 9.37091417e+00 3.30879261e+00 | -4.01591579e+00 9.37091417e+00 3.30879261e+00 21 2.22409229e+01 -3.43964331e+00 1.50678540e+01 | 2.22409229e+01 -3.43964331e+00 1.50678540e+01 22 2.65293555e+00 4.76030572e+00 -1.83142726e+01 | 2.65293555e+00 4.76030572e+00 -1.83142726e+01 23 -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 | -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 24 -4.01591579e+00 9.37091417e+00 3.30879261e+00 | -4.01591579e+00 9.37091417e+00 3.30879261e+00 25 2.22409229e+01 -3.43964331e+00 1.50678540e+01 | 2.22409229e+01 -3.43964331e+00 1.50678540e+01 26 2.65293555e+00 4.76030572e+00 -1.83142726e+01 | 2.65293555e+00 4.76030572e+00 -1.83142726e+01 27 -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 | -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 28 -4.01591579e+00 9.37091417e+00 3.30879261e+00 | -4.01591579e+00 9.37091417e+00 3.30879261e+00 29 2.22409229e+01 -3.43964331e+00 1.50678540e+01 | 2.22409229e+01 -3.43964331e+00 1.50678540e+01 30 2.65293555e+00 4.76030572e+00 -1.83142726e+01 | 2.65293555e+00 4.76030572e+00 -1.83142726e+01 31 -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 | -2.08779427e+01 -1.06915766e+01 -6.23740009e-02 ------------------------------------------------------------------------------------------------------------------------ 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)) = -59.48750640462426 2^p V(r_1,...,r_N) = -59.4875064046239 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 3.87853713e+00 -5.07711813e+00 4.87183143e+00 | 3.87853713e+00 -5.07711813e+00 4.87183143e+00 1 -4.16245614e+00 1.41384783e+01 7.10333089e+00 | -4.16245614e+00 1.41384783e+01 7.10333089e+00 2 -8.70290429e+00 -6.77070027e+00 -8.79389597e+00 | -8.70290429e+00 -6.77070027e+00 -8.79389597e+00 3 8.98682330e+00 -2.29065993e+00 -3.18126634e+00 | 8.98682330e+00 -2.29065993e+00 -3.18126634e+00 4 3.87853713e+00 -5.07711813e+00 4.87183143e+00 | 3.87853713e+00 -5.07711813e+00 4.87183143e+00 5 -4.16245614e+00 1.41384783e+01 7.10333089e+00 | -4.16245614e+00 1.41384783e+01 7.10333089e+00 6 -8.70290429e+00 -6.77070027e+00 -8.79389597e+00 | -8.70290429e+00 -6.77070027e+00 -8.79389597e+00 7 8.98682330e+00 -2.29065993e+00 -3.18126634e+00 | 8.98682330e+00 -2.29065993e+00 -3.18126634e+00 8 3.87853713e+00 -5.07711813e+00 4.87183143e+00 | 3.87853713e+00 -5.07711813e+00 4.87183143e+00 9 -4.16245614e+00 1.41384783e+01 7.10333089e+00 | -4.16245614e+00 1.41384783e+01 7.10333089e+00 10 -8.70290429e+00 -6.77070027e+00 -8.79389597e+00 | -8.70290429e+00 -6.77070027e+00 -8.79389597e+00 11 8.98682330e+00 -2.29065993e+00 -3.18126634e+00 | 8.98682330e+00 -2.29065993e+00 -3.18126634e+00 12 3.87853713e+00 -5.07711813e+00 4.87183143e+00 | 3.87853713e+00 -5.07711813e+00 4.87183143e+00 13 -4.16245614e+00 1.41384783e+01 7.10333089e+00 | -4.16245614e+00 1.41384783e+01 7.10333089e+00 14 -8.70290429e+00 -6.77070027e+00 -8.79389597e+00 | -8.70290429e+00 -6.77070027e+00 -8.79389597e+00 15 8.98682330e+00 -2.29065993e+00 -3.18126634e+00 | 8.98682330e+00 -2.29065993e+00 -3.18126634e+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)) = -38.61333381396506 2^p V(r_1,...,r_N) = -38.61333381396437 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 -4.04497373e+00 2.10138300e+00 -1.19791648e+01 | -4.04497373e+00 2.10138300e+00 -1.19791648e+01 1 7.51514811e+00 -2.08887680e+00 5.15771520e+00 | 7.51514811e+00 -2.08887680e+00 5.15771520e+00 2 -2.47376859e-01 4.10128326e+00 5.93649728e+00 | -2.47376859e-01 4.10128326e+00 5.93649728e+00 3 -3.22279752e+00 -4.11378946e+00 8.84952296e-01 | -3.22279752e+00 -4.11378946e+00 8.84952296e-01 4 -4.04497373e+00 2.10138300e+00 -1.19791648e+01 | -4.04497373e+00 2.10138300e+00 -1.19791648e+01 5 7.51514811e+00 -2.08887680e+00 5.15771520e+00 | 7.51514811e+00 -2.08887680e+00 5.15771520e+00 6 -2.47376859e-01 4.10128326e+00 5.93649728e+00 | -2.47376859e-01 4.10128326e+00 5.93649728e+00 7 -3.22279752e+00 -4.11378946e+00 8.84952296e-01 | -3.22279752e+00 -4.11378946e+00 8.84952296e-01 8 -4.04497373e+00 2.10138300e+00 -1.19791648e+01 | -4.04497373e+00 2.10138300e+00 -1.19791648e+01 9 7.51514811e+00 -2.08887680e+00 5.15771520e+00 | 7.51514811e+00 -2.08887680e+00 5.15771520e+00 10 -2.47376859e-01 4.10128326e+00 5.93649728e+00 | -2.47376859e-01 4.10128326e+00 5.93649728e+00 11 -3.22279752e+00 -4.11378946e+00 8.84952296e-01 | -3.22279752e+00 -4.11378946e+00 8.84952296e-01 12 -4.04497373e+00 2.10138300e+00 -1.19791648e+01 | -4.04497373e+00 2.10138300e+00 -1.19791648e+01 13 7.51514811e+00 -2.08887680e+00 5.15771520e+00 | 7.51514811e+00 -2.08887680e+00 5.15771520e+00 14 -2.47376859e-01 4.10128326e+00 5.93649728e+00 | -2.47376859e-01 4.10128326e+00 5.93649728e+00 15 -3.22279752e+00 -4.11378946e+00 8.84952296e-01 | -3.22279752e+00 -4.11378946e+00 8.84952296e-01 ------------------------------------------------------------------------------------------------------------------------ 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)) = -26.546875609964307 2^p V(r_1,...,r_N) = -26.54687560996437 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 -4.61279705e+00 2.28988701e+00 3.66482799e+00 | -4.61279705e+00 2.28988701e+00 3.66482799e+00 1 4.32058433e-01 -1.14337034e+01 1.02768043e+01 | 4.32058433e-01 -1.14337034e+01 1.02768043e+01 2 3.12780807e-01 9.15005586e+00 -1.15154044e+01 | 3.12780807e-01 9.15005586e+00 -1.15154044e+01 3 3.86795781e+00 -6.23943844e-03 -2.42622786e+00 | 3.86795781e+00 -6.23943844e-03 -2.42622786e+00 4 -4.61279705e+00 2.28988701e+00 3.66482799e+00 | -4.61279705e+00 2.28988701e+00 3.66482799e+00 5 4.32058433e-01 -1.14337034e+01 1.02768043e+01 | 4.32058433e-01 -1.14337034e+01 1.02768043e+01 6 3.12780807e-01 9.15005586e+00 -1.15154044e+01 | 3.12780807e-01 9.15005586e+00 -1.15154044e+01 7 3.86795781e+00 -6.23943844e-03 -2.42622786e+00 | 3.86795781e+00 -6.23943844e-03 -2.42622786e+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)) = -39.631113125576135 2^p V(r_1,...,r_N) = -39.631113125576576 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 2.78225079e+00 -4.05672455e+00 -5.05116429e+00 | 2.78225079e+00 -4.05672455e+00 -5.05116429e+00 1 -1.38766281e+00 3.74838983e+00 3.68611144e+00 | -1.38766281e+00 3.74838983e+00 3.68611144e+00 2 -2.75252790e+00 2.14653721e+00 -1.06800638e+01 | -2.75252790e+00 2.14653721e+00 -1.06800638e+01 3 1.35793993e+00 -1.83820249e+00 1.20451166e+01 | 1.35793993e+00 -1.83820249e+00 1.20451166e+01 4 2.78225079e+00 -4.05672455e+00 -5.05116429e+00 | 2.78225079e+00 -4.05672455e+00 -5.05116429e+00 5 -1.38766281e+00 3.74838983e+00 3.68611144e+00 | -1.38766281e+00 3.74838983e+00 3.68611144e+00 6 -2.75252790e+00 2.14653721e+00 -1.06800638e+01 | -2.75252790e+00 2.14653721e+00 -1.06800638e+01 7 1.35793993e+00 -1.83820249e+00 1.20451166e+01 | 1.35793993e+00 -1.83820249e+00 1.20451166e+01 8 2.78225079e+00 -4.05672455e+00 -5.05116429e+00 | 2.78225079e+00 -4.05672455e+00 -5.05116429e+00 9 -1.38766281e+00 3.74838983e+00 3.68611144e+00 | -1.38766281e+00 3.74838983e+00 3.68611144e+00 10 -2.75252790e+00 2.14653721e+00 -1.06800638e+01 | -2.75252790e+00 2.14653721e+00 -1.06800638e+01 11 1.35793993e+00 -1.83820249e+00 1.20451166e+01 | 1.35793993e+00 -1.83820249e+00 1.20451166e+01 12 2.78225079e+00 -4.05672455e+00 -5.05116429e+00 | 2.78225079e+00 -4.05672455e+00 -5.05116429e+00 13 -1.38766281e+00 3.74838983e+00 3.68611144e+00 | -1.38766281e+00 3.74838983e+00 3.68611144e+00 14 -2.75252790e+00 2.14653721e+00 -1.06800638e+01 | -2.75252790e+00 2.14653721e+00 -1.06800638e+01 15 1.35793993e+00 -1.83820249e+00 1.20451166e+01 | 1.35793993e+00 -1.83820249e+00 1.20451166e+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)) = -20.330657230625455 2^p V(r_1,...,r_N) = -20.330657230625448 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 8.67980056e+00 8.57878324e+00 3.72107556e+00 | 8.67980056e+00 8.57878324e+00 3.72107556e+00 1 -1.01299321e+01 -8.75756377e+00 6.74738440e+00 | -1.01299321e+01 -8.75756377e+00 6.74738440e+00 2 -6.52694563e+00 6.75772320e+00 -3.32864488e+00 | -6.52694563e+00 6.75772320e+00 -3.32864488e+00 3 7.97707712e+00 -6.57894267e+00 -7.13981508e+00 | 7.97707712e+00 -6.57894267e+00 -7.13981508e+00 4 8.67980056e+00 8.57878324e+00 3.72107556e+00 | 8.67980056e+00 8.57878324e+00 3.72107556e+00 5 -1.01299321e+01 -8.75756377e+00 6.74738440e+00 | -1.01299321e+01 -8.75756377e+00 6.74738440e+00 6 -6.52694563e+00 6.75772320e+00 -3.32864488e+00 | -6.52694563e+00 6.75772320e+00 -3.32864488e+00 7 7.97707712e+00 -6.57894267e+00 -7.13981508e+00 | 7.97707712e+00 -6.57894267e+00 -7.13981508e+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)) = -22.156741286136743 2^p V(r_1,...,r_N) = -22.156741286136825 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 -3.74494265e-02 4.81012107e+00 3.59322921e-01 | -3.74494265e-02 4.81012107e+00 3.59322921e-01 1 -1.18614920e+00 -4.67902492e+00 3.81497752e+00 | -1.18614920e+00 -4.67902492e+00 3.81497752e+00 2 -2.30587170e+00 6.26002254e+00 -2.10055615e+00 | -2.30587170e+00 6.26002254e+00 -2.10055615e+00 3 3.52947032e+00 -6.39111869e+00 -2.07374429e+00 | 3.52947032e+00 -6.39111869e+00 -2.07374429e+00 4 -3.74494265e-02 4.81012107e+00 3.59322921e-01 | -3.74494265e-02 4.81012107e+00 3.59322921e-01 5 -1.18614920e+00 -4.67902492e+00 3.81497752e+00 | -1.18614920e+00 -4.67902492e+00 3.81497752e+00 6 -2.30587170e+00 6.26002254e+00 -2.10055615e+00 | -2.30587170e+00 6.26002254e+00 -2.10055615e+00 7 3.52947032e+00 -6.39111869e+00 -2.07374429e+00 | 3.52947032e+00 -6.39111869e+00 -2.07374429e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C, PBC = TTT (Configuration in file "config-BC-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)) = -77.59863308341097 2^p V(r_1,...,r_N) = -77.59863308342152 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 -1.03813071e+01 1.32394178e+01 4.44258414e+00 | -1.03813071e+01 1.32394178e+01 4.44258414e+00 1 1.03838083e+01 7.64068517e+00 4.29595942e+00 | 1.03838083e+01 7.64068517e+00 4.29595942e+00 2 5.56541420e+00 -6.94005876e+00 1.08643785e+01 | 5.56541420e+00 -6.94005876e+00 1.08643785e+01 3 -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 | -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 4 -1.03813071e+01 1.32394178e+01 4.44258414e+00 | -1.03813071e+01 1.32394178e+01 4.44258414e+00 5 1.03838083e+01 7.64068517e+00 4.29595942e+00 | 1.03838083e+01 7.64068517e+00 4.29595942e+00 6 5.56541420e+00 -6.94005876e+00 1.08643785e+01 | 5.56541420e+00 -6.94005876e+00 1.08643785e+01 7 -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 | -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 8 -1.03813071e+01 1.32394178e+01 4.44258414e+00 | -1.03813071e+01 1.32394178e+01 4.44258414e+00 9 1.03838083e+01 7.64068517e+00 4.29595942e+00 | 1.03838083e+01 7.64068517e+00 4.29595942e+00 10 5.56541420e+00 -6.94005876e+00 1.08643785e+01 | 5.56541420e+00 -6.94005876e+00 1.08643785e+01 11 -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 | -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 12 -1.03813071e+01 1.32394178e+01 4.44258414e+00 | -1.03813071e+01 1.32394178e+01 4.44258414e+00 13 1.03838083e+01 7.64068517e+00 4.29595942e+00 | 1.03838083e+01 7.64068517e+00 4.29595942e+00 14 5.56541420e+00 -6.94005876e+00 1.08643785e+01 | 5.56541420e+00 -6.94005876e+00 1.08643785e+01 15 -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 | -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 16 -1.03813071e+01 1.32394178e+01 4.44258414e+00 | -1.03813071e+01 1.32394178e+01 4.44258414e+00 17 1.03838083e+01 7.64068517e+00 4.29595942e+00 | 1.03838083e+01 7.64068517e+00 4.29595942e+00 18 5.56541420e+00 -6.94005876e+00 1.08643785e+01 | 5.56541420e+00 -6.94005876e+00 1.08643785e+01 19 -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 | -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 20 -1.03813071e+01 1.32394178e+01 4.44258414e+00 | -1.03813071e+01 1.32394178e+01 4.44258414e+00 21 1.03838083e+01 7.64068517e+00 4.29595942e+00 | 1.03838083e+01 7.64068517e+00 4.29595942e+00 22 5.56541420e+00 -6.94005876e+00 1.08643785e+01 | 5.56541420e+00 -6.94005876e+00 1.08643785e+01 23 -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 | -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 24 -1.03813071e+01 1.32394178e+01 4.44258414e+00 | -1.03813071e+01 1.32394178e+01 4.44258414e+00 25 1.03838083e+01 7.64068517e+00 4.29595942e+00 | 1.03838083e+01 7.64068517e+00 4.29595942e+00 26 5.56541420e+00 -6.94005876e+00 1.08643785e+01 | 5.56541420e+00 -6.94005876e+00 1.08643785e+01 27 -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 | -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 28 -1.03813071e+01 1.32394178e+01 4.44258414e+00 | -1.03813071e+01 1.32394178e+01 4.44258414e+00 29 1.03838083e+01 7.64068517e+00 4.29595942e+00 | 1.03838083e+01 7.64068517e+00 4.29595942e+00 30 5.56541420e+00 -6.94005876e+00 1.08643785e+01 | 5.56541420e+00 -6.94005876e+00 1.08643785e+01 31 -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 | -5.56791542e+00 -1.39400442e+01 -1.96029221e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C, PBC = TTF (Configuration in file "config-BC-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)) = -26.89457017961339 2^p V(r_1,...,r_N) = -26.89457017961371 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 5.70347943e+00 6.50341168e+00 6.38455191e+00 | 5.70347943e+00 6.50341168e+00 6.38455191e+00 1 -7.04901223e+00 -4.04034760e+00 -4.81146154e+00 | -7.04901223e+00 -4.04034760e+00 -4.81146154e+00 2 1.05348378e+00 7.29404634e+00 -3.83748446e+00 | 1.05348378e+00 7.29404634e+00 -3.83748446e+00 3 2.92049015e-01 -9.75711041e+00 2.26439409e+00 | 2.92049015e-01 -9.75711041e+00 2.26439409e+00 4 5.70347943e+00 6.50341168e+00 6.38455191e+00 | 5.70347943e+00 6.50341168e+00 6.38455191e+00 5 -7.04901223e+00 -4.04034760e+00 -4.81146154e+00 | -7.04901223e+00 -4.04034760e+00 -4.81146154e+00 6 1.05348378e+00 7.29404634e+00 -3.83748446e+00 | 1.05348378e+00 7.29404634e+00 -3.83748446e+00 7 2.92049015e-01 -9.75711041e+00 2.26439409e+00 | 2.92049015e-01 -9.75711041e+00 2.26439409e+00 8 5.70347943e+00 6.50341168e+00 6.38455191e+00 | 5.70347943e+00 6.50341168e+00 6.38455191e+00 9 -7.04901223e+00 -4.04034760e+00 -4.81146154e+00 | -7.04901223e+00 -4.04034760e+00 -4.81146154e+00 10 1.05348378e+00 7.29404634e+00 -3.83748446e+00 | 1.05348378e+00 7.29404634e+00 -3.83748446e+00 11 2.92049015e-01 -9.75711041e+00 2.26439409e+00 | 2.92049015e-01 -9.75711041e+00 2.26439409e+00 12 5.70347943e+00 6.50341168e+00 6.38455191e+00 | 5.70347943e+00 6.50341168e+00 6.38455191e+00 13 -7.04901223e+00 -4.04034760e+00 -4.81146154e+00 | -7.04901223e+00 -4.04034760e+00 -4.81146154e+00 14 1.05348378e+00 7.29404634e+00 -3.83748446e+00 | 1.05348378e+00 7.29404634e+00 -3.83748446e+00 15 2.92049015e-01 -9.75711041e+00 2.26439409e+00 | 2.92049015e-01 -9.75711041e+00 2.26439409e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C, PBC = TFT (Configuration in file "config-BC-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)) = -28.89472688019689 2^p V(r_1,...,r_N) = -28.894726880197013 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 -4.85721176e+00 3.86404033e+00 2.35857186e+00 | -4.85721176e+00 3.86404033e+00 2.35857186e+00 1 2.09263366e+00 2.15144437e+00 -9.35028140e+00 | 2.09263366e+00 2.15144437e+00 -9.35028140e+00 2 -9.55060894e-02 -1.07615310e+01 -8.84101313e-01 | -9.55060894e-02 -1.07615310e+01 -8.84101313e-01 3 2.86008419e+00 4.74604627e+00 7.87581085e+00 | 2.86008419e+00 4.74604627e+00 7.87581085e+00 4 -4.85721176e+00 3.86404033e+00 2.35857186e+00 | -4.85721176e+00 3.86404033e+00 2.35857186e+00 5 2.09263366e+00 2.15144437e+00 -9.35028140e+00 | 2.09263366e+00 2.15144437e+00 -9.35028140e+00 6 -9.55060894e-02 -1.07615310e+01 -8.84101313e-01 | -9.55060894e-02 -1.07615310e+01 -8.84101313e-01 7 2.86008419e+00 4.74604627e+00 7.87581085e+00 | 2.86008419e+00 4.74604627e+00 7.87581085e+00 8 -4.85721176e+00 3.86404033e+00 2.35857186e+00 | -4.85721176e+00 3.86404033e+00 2.35857186e+00 9 2.09263366e+00 2.15144437e+00 -9.35028140e+00 | 2.09263366e+00 2.15144437e+00 -9.35028140e+00 10 -9.55060894e-02 -1.07615310e+01 -8.84101313e-01 | -9.55060894e-02 -1.07615310e+01 -8.84101313e-01 11 2.86008419e+00 4.74604627e+00 7.87581085e+00 | 2.86008419e+00 4.74604627e+00 7.87581085e+00 12 -4.85721176e+00 3.86404033e+00 2.35857186e+00 | -4.85721176e+00 3.86404033e+00 2.35857186e+00 13 2.09263366e+00 2.15144437e+00 -9.35028140e+00 | 2.09263366e+00 2.15144437e+00 -9.35028140e+00 14 -9.55060894e-02 -1.07615310e+01 -8.84101313e-01 | -9.55060894e-02 -1.07615310e+01 -8.84101313e-01 15 2.86008419e+00 4.74604627e+00 7.87581085e+00 | 2.86008419e+00 4.74604627e+00 7.87581085e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C, PBC = TFF (Configuration in file "config-BC-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)) = -21.921324313987633 2^p V(r_1,...,r_N) = -21.92132431398766 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 -8.65379694e+00 1.18094583e+01 3.11034596e+00 | -8.65379694e+00 1.18094583e+01 3.11034596e+00 1 7.24297709e+00 -1.11281331e+01 -3.56427638e+00 | 7.24297709e+00 -1.11281331e+01 -3.56427638e+00 2 -1.68915491e+01 1.63002070e+01 -1.68060023e+00 | -1.68915491e+01 1.63002070e+01 -1.68060023e+00 3 1.83023690e+01 -1.69815322e+01 2.13453064e+00 | 1.83023690e+01 -1.69815322e+01 2.13453064e+00 4 -8.65379694e+00 1.18094583e+01 3.11034596e+00 | -8.65379694e+00 1.18094583e+01 3.11034596e+00 5 7.24297709e+00 -1.11281331e+01 -3.56427638e+00 | 7.24297709e+00 -1.11281331e+01 -3.56427638e+00 6 -1.68915491e+01 1.63002070e+01 -1.68060023e+00 | -1.68915491e+01 1.63002070e+01 -1.68060023e+00 7 1.83023690e+01 -1.69815322e+01 2.13453064e+00 | 1.83023690e+01 -1.69815322e+01 2.13453064e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C, PBC = FTT (Configuration in file "config-BC-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)) = -36.452489386111544 2^p V(r_1,...,r_N) = -36.45248938611165 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 1.11159798e+00 9.58943358e+00 3.15935778e+00 | 1.11159798e+00 9.58943358e+00 3.15935778e+00 1 -5.84232899e+00 7.59813169e+00 -9.59523770e+00 | -5.84232899e+00 7.59813169e+00 -9.59523770e+00 2 -5.47681833e+00 -9.60938489e+00 -4.43054317e+00 | -5.47681833e+00 -9.60938489e+00 -4.43054317e+00 3 1.02075493e+01 -7.57818037e+00 1.08664231e+01 | 1.02075493e+01 -7.57818037e+00 1.08664231e+01 4 1.11159798e+00 9.58943358e+00 3.15935778e+00 | 1.11159798e+00 9.58943358e+00 3.15935778e+00 5 -5.84232899e+00 7.59813169e+00 -9.59523770e+00 | -5.84232899e+00 7.59813169e+00 -9.59523770e+00 6 -5.47681833e+00 -9.60938489e+00 -4.43054317e+00 | -5.47681833e+00 -9.60938489e+00 -4.43054317e+00 7 1.02075493e+01 -7.57818037e+00 1.08664231e+01 | 1.02075493e+01 -7.57818037e+00 1.08664231e+01 8 1.11159798e+00 9.58943358e+00 3.15935778e+00 | 1.11159798e+00 9.58943358e+00 3.15935778e+00 9 -5.84232899e+00 7.59813169e+00 -9.59523770e+00 | -5.84232899e+00 7.59813169e+00 -9.59523770e+00 10 -5.47681833e+00 -9.60938489e+00 -4.43054317e+00 | -5.47681833e+00 -9.60938489e+00 -4.43054317e+00 11 1.02075493e+01 -7.57818037e+00 1.08664231e+01 | 1.02075493e+01 -7.57818037e+00 1.08664231e+01 12 1.11159798e+00 9.58943358e+00 3.15935778e+00 | 1.11159798e+00 9.58943358e+00 3.15935778e+00 13 -5.84232899e+00 7.59813169e+00 -9.59523770e+00 | -5.84232899e+00 7.59813169e+00 -9.59523770e+00 14 -5.47681833e+00 -9.60938489e+00 -4.43054317e+00 | -5.47681833e+00 -9.60938489e+00 -4.43054317e+00 15 1.02075493e+01 -7.57818037e+00 1.08664231e+01 | 1.02075493e+01 -7.57818037e+00 1.08664231e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C, PBC = FTF (Configuration in file "config-BC-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -20.23000024564586 2^p V(r_1,...,r_N) = -20.230000245645883 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 4.24784939e+00 7.61133274e+00 5.77734896e+00 | 4.24784939e+00 7.61133274e+00 5.77734896e+00 1 -3.02102879e+00 -1.31902709e+01 8.71158887e+00 | -3.02102879e+00 -1.31902709e+01 8.71158887e+00 2 1.45151853e+00 3.49161735e+00 -7.61577493e+00 | 1.45151853e+00 3.49161735e+00 -7.61577493e+00 3 -2.67833913e+00 2.08732076e+00 -6.87316291e+00 | -2.67833913e+00 2.08732076e+00 -6.87316291e+00 4 4.24784939e+00 7.61133274e+00 5.77734896e+00 | 4.24784939e+00 7.61133274e+00 5.77734896e+00 5 -3.02102879e+00 -1.31902709e+01 8.71158887e+00 | -3.02102879e+00 -1.31902709e+01 8.71158887e+00 6 1.45151853e+00 3.49161735e+00 -7.61577493e+00 | 1.45151853e+00 3.49161735e+00 -7.61577493e+00 7 -2.67833913e+00 2.08732076e+00 -6.87316291e+00 | -2.67833913e+00 2.08732076e+00 -6.87316291e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = B C, PBC = FFT (Configuration in file "config-BC-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)) = -14.700063629386456 2^p V(r_1,...,r_N) = -14.700063629386475 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 -9.15102014e-01 -9.08024585e-01 3.14341962e+00 | -9.15102014e-01 -9.08024585e-01 3.14341962e+00 1 4.62932941e-01 2.34165852e+00 -4.36918183e-01 | 4.62932941e-01 2.34165852e+00 -4.36918183e-01 2 -2.52110549e+00 6.30860886e-01 2.89411396e-01 | -2.52110549e+00 6.30860886e-01 2.89411396e-01 3 2.97327457e+00 -2.06449482e+00 -2.99591283e+00 | 2.97327457e+00 -2.06449482e+00 -2.99591283e+00 4 -9.15102014e-01 -9.08024585e-01 3.14341962e+00 | -9.15102014e-01 -9.08024585e-01 3.14341962e+00 5 4.62932941e-01 2.34165852e+00 -4.36918183e-01 | 4.62932941e-01 2.34165852e+00 -4.36918183e-01 6 -2.52110549e+00 6.30860886e-01 2.89411396e-01 | -2.52110549e+00 6.30860886e-01 2.89411396e-01 7 2.97327457e+00 -2.06449482e+00 -2.99591283e+00 | 2.97327457e+00 -2.06449482e+00 -2.99591283e+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.