!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : IMD_EAM_Schopf_AlNiCo_A__MO_122703700223_002 Supported species : Al Co Ni random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTT (Configuration in file "config-Al-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)) = 1705.92528176 2^p V(r_1,...,r_N) = 1705.92528176 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 -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 | -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 1 1.92561500e+02 4.94893511e+01 -1.24480240e+02 | 1.92561500e+02 4.94893511e+01 -1.24480240e+02 2 7.58109669e+01 -1.37286256e+02 1.58707171e+02 | 7.58109669e+01 -1.37286256e+02 1.58707171e+02 3 -1.15694448e+02 1.27299338e+02 5.68782928e+01 | -1.15694448e+02 1.27299338e+02 5.68782928e+01 4 -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 | -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 5 1.92561500e+02 4.94893511e+01 -1.24480240e+02 | 1.92561500e+02 4.94893511e+01 -1.24480240e+02 6 7.58109669e+01 -1.37286256e+02 1.58707171e+02 | 7.58109669e+01 -1.37286256e+02 1.58707171e+02 7 -1.15694448e+02 1.27299338e+02 5.68782928e+01 | -1.15694448e+02 1.27299338e+02 5.68782928e+01 8 -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 | -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 9 1.92561500e+02 4.94893511e+01 -1.24480240e+02 | 1.92561500e+02 4.94893511e+01 -1.24480240e+02 10 7.58109669e+01 -1.37286256e+02 1.58707171e+02 | 7.58109669e+01 -1.37286256e+02 1.58707171e+02 11 -1.15694448e+02 1.27299338e+02 5.68782928e+01 | -1.15694448e+02 1.27299338e+02 5.68782928e+01 12 -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 | -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 13 1.92561500e+02 4.94893511e+01 -1.24480240e+02 | 1.92561500e+02 4.94893511e+01 -1.24480240e+02 14 7.58109669e+01 -1.37286256e+02 1.58707171e+02 | 7.58109669e+01 -1.37286256e+02 1.58707171e+02 15 -1.15694448e+02 1.27299338e+02 5.68782928e+01 | -1.15694448e+02 1.27299338e+02 5.68782928e+01 16 -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 | -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 17 1.92561500e+02 4.94893511e+01 -1.24480240e+02 | 1.92561500e+02 4.94893511e+01 -1.24480240e+02 18 7.58109669e+01 -1.37286256e+02 1.58707171e+02 | 7.58109669e+01 -1.37286256e+02 1.58707171e+02 19 -1.15694448e+02 1.27299338e+02 5.68782928e+01 | -1.15694448e+02 1.27299338e+02 5.68782928e+01 20 -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 | -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 21 1.92561500e+02 4.94893511e+01 -1.24480240e+02 | 1.92561500e+02 4.94893511e+01 -1.24480240e+02 22 7.58109669e+01 -1.37286256e+02 1.58707171e+02 | 7.58109669e+01 -1.37286256e+02 1.58707171e+02 23 -1.15694448e+02 1.27299338e+02 5.68782928e+01 | -1.15694448e+02 1.27299338e+02 5.68782928e+01 24 -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 | -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 25 1.92561500e+02 4.94893511e+01 -1.24480240e+02 | 1.92561500e+02 4.94893511e+01 -1.24480240e+02 26 7.58109669e+01 -1.37286256e+02 1.58707171e+02 | 7.58109669e+01 -1.37286256e+02 1.58707171e+02 27 -1.15694448e+02 1.27299338e+02 5.68782928e+01 | -1.15694448e+02 1.27299338e+02 5.68782928e+01 28 -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 | -1.52678019e+02 -3.95024331e+01 -9.11052237e+01 29 1.92561500e+02 4.94893511e+01 -1.24480240e+02 | 1.92561500e+02 4.94893511e+01 -1.24480240e+02 30 7.58109669e+01 -1.37286256e+02 1.58707171e+02 | 7.58109669e+01 -1.37286256e+02 1.58707171e+02 31 -1.15694448e+02 1.27299338e+02 5.68782928e+01 | -1.15694448e+02 1.27299338e+02 5.68782928e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TTF (Configuration in file "config-Al-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)) = 175.970963536 2^p V(r_1,...,r_N) = 175.970963536 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 -1.35095928e+01 -5.15951543e+01 -5.34236395e+01 | -1.35095928e+01 -5.15951543e+01 -5.34236395e+01 1 1.07902623e+01 3.56959687e+01 -4.31710082e+01 | 1.07902623e+01 3.56959687e+01 -4.31710082e+01 2 5.52905595e+00 -2.98834912e+01 4.27213851e+01 | 5.52905595e+00 -2.98834912e+01 4.27213851e+01 3 -2.80972546e+00 4.57826768e+01 5.38732626e+01 | -2.80972546e+00 4.57826768e+01 5.38732626e+01 4 -1.35095928e+01 -5.15951543e+01 -5.34236395e+01 | -1.35095928e+01 -5.15951543e+01 -5.34236395e+01 5 1.07902623e+01 3.56959687e+01 -4.31710082e+01 | 1.07902623e+01 3.56959687e+01 -4.31710082e+01 6 5.52905595e+00 -2.98834912e+01 4.27213851e+01 | 5.52905595e+00 -2.98834912e+01 4.27213851e+01 7 -2.80972546e+00 4.57826768e+01 5.38732626e+01 | -2.80972546e+00 4.57826768e+01 5.38732626e+01 8 -1.35095928e+01 -5.15951543e+01 -5.34236395e+01 | -1.35095928e+01 -5.15951543e+01 -5.34236395e+01 9 1.07902623e+01 3.56959687e+01 -4.31710082e+01 | 1.07902623e+01 3.56959687e+01 -4.31710082e+01 10 5.52905595e+00 -2.98834912e+01 4.27213851e+01 | 5.52905595e+00 -2.98834912e+01 4.27213851e+01 11 -2.80972546e+00 4.57826768e+01 5.38732626e+01 | -2.80972546e+00 4.57826768e+01 5.38732626e+01 12 -1.35095928e+01 -5.15951543e+01 -5.34236395e+01 | -1.35095928e+01 -5.15951543e+01 -5.34236395e+01 13 1.07902623e+01 3.56959687e+01 -4.31710082e+01 | 1.07902623e+01 3.56959687e+01 -4.31710082e+01 14 5.52905595e+00 -2.98834912e+01 4.27213851e+01 | 5.52905595e+00 -2.98834912e+01 4.27213851e+01 15 -2.80972546e+00 4.57826768e+01 5.38732626e+01 | -2.80972546e+00 4.57826768e+01 5.38732626e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFT (Configuration in file "config-Al-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)) = 155.596329991 2^p V(r_1,...,r_N) = 155.596329991 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 -2.91647666e+01 -4.26261218e+01 -2.89661567e+01 | -2.91647666e+01 -4.26261218e+01 -2.89661567e+01 1 3.56148598e+01 4.71503941e+01 -4.21866703e+01 | 3.56148598e+01 4.71503941e+01 -4.21866703e+01 2 3.29159164e+01 -4.07275957e+01 3.44757619e+01 | 3.29159164e+01 -4.07275957e+01 3.44757619e+01 3 -3.93660097e+01 3.62033234e+01 3.66770651e+01 | -3.93660097e+01 3.62033234e+01 3.66770651e+01 4 -2.91647666e+01 -4.26261218e+01 -2.89661567e+01 | -2.91647666e+01 -4.26261218e+01 -2.89661567e+01 5 3.56148598e+01 4.71503941e+01 -4.21866703e+01 | 3.56148598e+01 4.71503941e+01 -4.21866703e+01 6 3.29159164e+01 -4.07275957e+01 3.44757619e+01 | 3.29159164e+01 -4.07275957e+01 3.44757619e+01 7 -3.93660097e+01 3.62033234e+01 3.66770651e+01 | -3.93660097e+01 3.62033234e+01 3.66770651e+01 8 -2.91647666e+01 -4.26261218e+01 -2.89661567e+01 | -2.91647666e+01 -4.26261218e+01 -2.89661567e+01 9 3.56148598e+01 4.71503941e+01 -4.21866703e+01 | 3.56148598e+01 4.71503941e+01 -4.21866703e+01 10 3.29159164e+01 -4.07275957e+01 3.44757619e+01 | 3.29159164e+01 -4.07275957e+01 3.44757619e+01 11 -3.93660097e+01 3.62033234e+01 3.66770651e+01 | -3.93660097e+01 3.62033234e+01 3.66770651e+01 12 -2.91647666e+01 -4.26261218e+01 -2.89661567e+01 | -2.91647666e+01 -4.26261218e+01 -2.89661567e+01 13 3.56148598e+01 4.71503941e+01 -4.21866703e+01 | 3.56148598e+01 4.71503941e+01 -4.21866703e+01 14 3.29159164e+01 -4.07275957e+01 3.44757619e+01 | 3.29159164e+01 -4.07275957e+01 3.44757619e+01 15 -3.93660097e+01 3.62033234e+01 3.66770651e+01 | -3.93660097e+01 3.62033234e+01 3.66770651e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = TFF (Configuration in file "config-Al-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)) = 26.8177603355 2^p V(r_1,...,r_N) = 26.8177603355 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 -1.01203846e+01 -9.05470048e+00 -1.83261639e+01 | -1.01203846e+01 -9.05470048e+00 -1.83261639e+01 1 1.49490384e+01 9.21653425e+00 -2.06342217e+01 | 1.49490384e+01 9.21653425e+00 -2.06342217e+01 2 9.40238775e+00 -5.65798198e+00 1.70147100e+01 | 9.40238775e+00 -5.65798198e+00 1.70147100e+01 3 -1.42310416e+01 5.49614821e+00 2.19456756e+01 | -1.42310416e+01 5.49614821e+00 2.19456756e+01 4 -1.01203846e+01 -9.05470048e+00 -1.83261639e+01 | -1.01203846e+01 -9.05470048e+00 -1.83261639e+01 5 1.49490384e+01 9.21653425e+00 -2.06342217e+01 | 1.49490384e+01 9.21653425e+00 -2.06342217e+01 6 9.40238775e+00 -5.65798198e+00 1.70147100e+01 | 9.40238775e+00 -5.65798198e+00 1.70147100e+01 7 -1.42310416e+01 5.49614821e+00 2.19456756e+01 | -1.42310416e+01 5.49614821e+00 2.19456756e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTT (Configuration in file "config-Al-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)) = 118.880844167 2^p V(r_1,...,r_N) = 118.880844167 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 -3.30221470e+01 -2.08156825e+01 -2.32499582e+01 | -3.30221470e+01 -2.08156825e+01 -2.32499582e+01 1 3.35378993e+01 3.19267359e+01 -3.56651709e+01 | 3.35378993e+01 3.19267359e+01 -3.56651709e+01 2 3.24172976e+01 -3.12775104e+01 3.45674848e+01 | 3.24172976e+01 -3.12775104e+01 3.45674848e+01 3 -3.29330498e+01 2.01664570e+01 2.43476442e+01 | -3.29330498e+01 2.01664570e+01 2.43476442e+01 4 -3.30221470e+01 -2.08156825e+01 -2.32499582e+01 | -3.30221470e+01 -2.08156825e+01 -2.32499582e+01 5 3.35378993e+01 3.19267359e+01 -3.56651709e+01 | 3.35378993e+01 3.19267359e+01 -3.56651709e+01 6 3.24172976e+01 -3.12775104e+01 3.45674848e+01 | 3.24172976e+01 -3.12775104e+01 3.45674848e+01 7 -3.29330498e+01 2.01664570e+01 2.43476442e+01 | -3.29330498e+01 2.01664570e+01 2.43476442e+01 8 -3.30221470e+01 -2.08156825e+01 -2.32499582e+01 | -3.30221470e+01 -2.08156825e+01 -2.32499582e+01 9 3.35378993e+01 3.19267359e+01 -3.56651709e+01 | 3.35378993e+01 3.19267359e+01 -3.56651709e+01 10 3.24172976e+01 -3.12775104e+01 3.45674848e+01 | 3.24172976e+01 -3.12775104e+01 3.45674848e+01 11 -3.29330498e+01 2.01664570e+01 2.43476442e+01 | -3.29330498e+01 2.01664570e+01 2.43476442e+01 12 -3.30221470e+01 -2.08156825e+01 -2.32499582e+01 | -3.30221470e+01 -2.08156825e+01 -2.32499582e+01 13 3.35378993e+01 3.19267359e+01 -3.56651709e+01 | 3.35378993e+01 3.19267359e+01 -3.56651709e+01 14 3.24172976e+01 -3.12775104e+01 3.45674848e+01 | 3.24172976e+01 -3.12775104e+01 3.45674848e+01 15 -3.29330498e+01 2.01664570e+01 2.43476442e+01 | -3.29330498e+01 2.01664570e+01 2.43476442e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FTF (Configuration in file "config-Al-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)) = 45.6410238666 2^p V(r_1,...,r_N) = 45.6410238666 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 -1.58060761e+01 -2.21781480e+01 -2.81883713e+01 | -1.58060761e+01 -2.21781480e+01 -2.81883713e+01 1 1.31295854e+01 1.30673197e+01 -2.65460577e+01 | 1.31295854e+01 1.30673197e+01 -2.65460577e+01 2 1.18589046e+01 -1.47968701e+01 2.20875820e+01 | 1.18589046e+01 -1.47968701e+01 2.20875820e+01 3 -9.18241390e+00 2.39076985e+01 3.26468470e+01 | -9.18241390e+00 2.39076985e+01 3.26468470e+01 4 -1.58060761e+01 -2.21781480e+01 -2.81883713e+01 | -1.58060761e+01 -2.21781480e+01 -2.81883713e+01 5 1.31295854e+01 1.30673197e+01 -2.65460577e+01 | 1.31295854e+01 1.30673197e+01 -2.65460577e+01 6 1.18589046e+01 -1.47968701e+01 2.20875820e+01 | 1.18589046e+01 -1.47968701e+01 2.20875820e+01 7 -9.18241390e+00 2.39076985e+01 3.26468470e+01 | -9.18241390e+00 2.39076985e+01 3.26468470e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Al, PBC = FFT (Configuration in file "config-Al-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)) = 47.1002137178 2^p V(r_1,...,r_N) = 47.1002137178 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 -3.08485247e+01 -3.32758261e+01 -4.38790832e+00 | -3.08485247e+01 -3.32758261e+01 -4.38790832e+00 1 3.48018505e+01 3.27911558e+01 -3.70207684e+00 | 3.48018505e+01 3.27911558e+01 -3.70207684e+00 2 1.41967433e+01 -1.73389478e+01 -4.56302020e+00 | 1.41967433e+01 -1.73389478e+01 -4.56302020e+00 3 -1.81500691e+01 1.78236181e+01 1.26530054e+01 | -1.81500691e+01 1.78236181e+01 1.26530054e+01 4 -3.08485247e+01 -3.32758261e+01 -4.38790832e+00 | -3.08485247e+01 -3.32758261e+01 -4.38790832e+00 5 3.48018505e+01 3.27911558e+01 -3.70207684e+00 | 3.48018505e+01 3.27911558e+01 -3.70207684e+00 6 1.41967433e+01 -1.73389478e+01 -4.56302020e+00 | 1.41967433e+01 -1.73389478e+01 -4.56302020e+00 7 -1.81500691e+01 1.78236181e+01 1.26530054e+01 | -1.81500691e+01 1.78236181e+01 1.26530054e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTT (Configuration in file "config-Co-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)) = 383.276387114 2^p V(r_1,...,r_N) = 383.276387114 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 -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 | -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 1 1.13504234e+02 1.13306275e+02 -1.31000336e+02 | 1.13504234e+02 1.13306275e+02 -1.31000336e+02 2 1.22391189e+02 -1.51430241e+02 1.11365557e+02 | 1.22391189e+02 -1.51430241e+02 1.11365557e+02 3 -9.72347290e+01 2.18592729e+02 1.03499482e+02 | -9.72347290e+01 2.18592729e+02 1.03499482e+02 4 -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 | -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 5 1.13504234e+02 1.13306275e+02 -1.31000336e+02 | 1.13504234e+02 1.13306275e+02 -1.31000336e+02 6 1.22391189e+02 -1.51430241e+02 1.11365557e+02 | 1.22391189e+02 -1.51430241e+02 1.11365557e+02 7 -9.72347290e+01 2.18592729e+02 1.03499482e+02 | -9.72347290e+01 2.18592729e+02 1.03499482e+02 8 -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 | -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 9 1.13504234e+02 1.13306275e+02 -1.31000336e+02 | 1.13504234e+02 1.13306275e+02 -1.31000336e+02 10 1.22391189e+02 -1.51430241e+02 1.11365557e+02 | 1.22391189e+02 -1.51430241e+02 1.11365557e+02 11 -9.72347290e+01 2.18592729e+02 1.03499482e+02 | -9.72347290e+01 2.18592729e+02 1.03499482e+02 12 -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 | -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 13 1.13504234e+02 1.13306275e+02 -1.31000336e+02 | 1.13504234e+02 1.13306275e+02 -1.31000336e+02 14 1.22391189e+02 -1.51430241e+02 1.11365557e+02 | 1.22391189e+02 -1.51430241e+02 1.11365557e+02 15 -9.72347290e+01 2.18592729e+02 1.03499482e+02 | -9.72347290e+01 2.18592729e+02 1.03499482e+02 16 -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 | -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 17 1.13504234e+02 1.13306275e+02 -1.31000336e+02 | 1.13504234e+02 1.13306275e+02 -1.31000336e+02 18 1.22391189e+02 -1.51430241e+02 1.11365557e+02 | 1.22391189e+02 -1.51430241e+02 1.11365557e+02 19 -9.72347290e+01 2.18592729e+02 1.03499482e+02 | -9.72347290e+01 2.18592729e+02 1.03499482e+02 20 -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 | -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 21 1.13504234e+02 1.13306275e+02 -1.31000336e+02 | 1.13504234e+02 1.13306275e+02 -1.31000336e+02 22 1.22391189e+02 -1.51430241e+02 1.11365557e+02 | 1.22391189e+02 -1.51430241e+02 1.11365557e+02 23 -9.72347290e+01 2.18592729e+02 1.03499482e+02 | -9.72347290e+01 2.18592729e+02 1.03499482e+02 24 -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 | -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 25 1.13504234e+02 1.13306275e+02 -1.31000336e+02 | 1.13504234e+02 1.13306275e+02 -1.31000336e+02 26 1.22391189e+02 -1.51430241e+02 1.11365557e+02 | 1.22391189e+02 -1.51430241e+02 1.11365557e+02 27 -9.72347290e+01 2.18592729e+02 1.03499482e+02 | -9.72347290e+01 2.18592729e+02 1.03499482e+02 28 -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 | -1.38660695e+02 -1.80468763e+02 -8.38647019e+01 29 1.13504234e+02 1.13306275e+02 -1.31000336e+02 | 1.13504234e+02 1.13306275e+02 -1.31000336e+02 30 1.22391189e+02 -1.51430241e+02 1.11365557e+02 | 1.22391189e+02 -1.51430241e+02 1.11365557e+02 31 -9.72347290e+01 2.18592729e+02 1.03499482e+02 | -9.72347290e+01 2.18592729e+02 1.03499482e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TTF (Configuration in file "config-Co-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)) = 11.8167268063 2^p V(r_1,...,r_N) = 11.8167268063 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 -4.86142557e+01 -1.24796727e+01 -4.07490435e+01 | -4.86142557e+01 -1.24796727e+01 -4.07490435e+01 1 7.87353288e+00 9.92950520e+00 -1.51506460e+01 | 7.87353288e+00 9.92950520e+00 -1.51506460e+01 2 5.03000911e+01 -9.90878850e-01 4.01106732e+01 | 5.03000911e+01 -9.90878850e-01 4.01106732e+01 3 -9.55936823e+00 3.54104635e+00 1.57890163e+01 | -9.55936823e+00 3.54104635e+00 1.57890163e+01 4 -4.86142557e+01 -1.24796727e+01 -4.07490435e+01 | -4.86142557e+01 -1.24796727e+01 -4.07490435e+01 5 7.87353288e+00 9.92950520e+00 -1.51506460e+01 | 7.87353288e+00 9.92950520e+00 -1.51506460e+01 6 5.03000911e+01 -9.90878850e-01 4.01106732e+01 | 5.03000911e+01 -9.90878850e-01 4.01106732e+01 7 -9.55936823e+00 3.54104635e+00 1.57890163e+01 | -9.55936823e+00 3.54104635e+00 1.57890163e+01 8 -4.86142557e+01 -1.24796727e+01 -4.07490435e+01 | -4.86142557e+01 -1.24796727e+01 -4.07490435e+01 9 7.87353288e+00 9.92950520e+00 -1.51506460e+01 | 7.87353288e+00 9.92950520e+00 -1.51506460e+01 10 5.03000911e+01 -9.90878850e-01 4.01106732e+01 | 5.03000911e+01 -9.90878850e-01 4.01106732e+01 11 -9.55936823e+00 3.54104635e+00 1.57890163e+01 | -9.55936823e+00 3.54104635e+00 1.57890163e+01 12 -4.86142557e+01 -1.24796727e+01 -4.07490435e+01 | -4.86142557e+01 -1.24796727e+01 -4.07490435e+01 13 7.87353288e+00 9.92950520e+00 -1.51506460e+01 | 7.87353288e+00 9.92950520e+00 -1.51506460e+01 14 5.03000911e+01 -9.90878850e-01 4.01106732e+01 | 5.03000911e+01 -9.90878850e-01 4.01106732e+01 15 -9.55936823e+00 3.54104635e+00 1.57890163e+01 | -9.55936823e+00 3.54104635e+00 1.57890163e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFT (Configuration in file "config-Co-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)) = -3.99697120948 2^p V(r_1,...,r_N) = -3.99697120948 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 -1.21668588e+01 -1.85686061e+01 -1.40401733e+01 | -1.21668588e+01 -1.85686061e+01 -1.40401733e+01 1 8.28009661e+00 1.43187638e+01 -1.07964221e+01 | 8.28009661e+00 1.43187638e+01 -1.07964221e+01 2 8.43925177e+00 -1.12684545e+01 9.41067362e+00 | 8.43925177e+00 -1.12684545e+01 9.41067362e+00 3 -4.55248960e+00 1.55182968e+01 1.54259218e+01 | -4.55248960e+00 1.55182968e+01 1.54259218e+01 4 -1.21668588e+01 -1.85686061e+01 -1.40401733e+01 | -1.21668588e+01 -1.85686061e+01 -1.40401733e+01 5 8.28009661e+00 1.43187638e+01 -1.07964221e+01 | 8.28009661e+00 1.43187638e+01 -1.07964221e+01 6 8.43925177e+00 -1.12684545e+01 9.41067362e+00 | 8.43925177e+00 -1.12684545e+01 9.41067362e+00 7 -4.55248960e+00 1.55182968e+01 1.54259218e+01 | -4.55248960e+00 1.55182968e+01 1.54259218e+01 8 -1.21668588e+01 -1.85686061e+01 -1.40401733e+01 | -1.21668588e+01 -1.85686061e+01 -1.40401733e+01 9 8.28009661e+00 1.43187638e+01 -1.07964221e+01 | 8.28009661e+00 1.43187638e+01 -1.07964221e+01 10 8.43925177e+00 -1.12684545e+01 9.41067362e+00 | 8.43925177e+00 -1.12684545e+01 9.41067362e+00 11 -4.55248960e+00 1.55182968e+01 1.54259218e+01 | -4.55248960e+00 1.55182968e+01 1.54259218e+01 12 -1.21668588e+01 -1.85686061e+01 -1.40401733e+01 | -1.21668588e+01 -1.85686061e+01 -1.40401733e+01 13 8.28009661e+00 1.43187638e+01 -1.07964221e+01 | 8.28009661e+00 1.43187638e+01 -1.07964221e+01 14 8.43925177e+00 -1.12684545e+01 9.41067362e+00 | 8.43925177e+00 -1.12684545e+01 9.41067362e+00 15 -4.55248960e+00 1.55182968e+01 1.54259218e+01 | -4.55248960e+00 1.55182968e+01 1.54259218e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = TFF (Configuration in file "config-Co-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)) = -10.560740477 2^p V(r_1,...,r_N) = -10.560740477 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 6.33987518e+00 -5.98781577e+00 -9.98379932e+00 | 6.33987518e+00 -5.98781577e+00 -9.98379932e+00 1 -1.07811630e-01 6.85770985e+00 -6.63868771e+00 | -1.07811630e-01 6.85770985e+00 -6.63868771e+00 2 -2.83181692e+00 -9.01764884e+00 1.03272453e+01 | -2.83181692e+00 -9.01764884e+00 1.03272453e+01 3 -3.40024663e+00 8.14775477e+00 6.29524174e+00 | -3.40024663e+00 8.14775477e+00 6.29524174e+00 4 6.33987518e+00 -5.98781577e+00 -9.98379932e+00 | 6.33987518e+00 -5.98781577e+00 -9.98379932e+00 5 -1.07811630e-01 6.85770985e+00 -6.63868771e+00 | -1.07811630e-01 6.85770985e+00 -6.63868771e+00 6 -2.83181692e+00 -9.01764884e+00 1.03272453e+01 | -2.83181692e+00 -9.01764884e+00 1.03272453e+01 7 -3.40024663e+00 8.14775477e+00 6.29524174e+00 | -3.40024663e+00 8.14775477e+00 6.29524174e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTT (Configuration in file "config-Co-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)) = -6.49408398036 2^p V(r_1,...,r_N) = -6.49408398036 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 -2.19058381e+01 2.77057586e+00 2.39222906e+00 | -2.19058381e+01 2.77057586e+00 2.39222906e+00 1 1.89924623e+01 -9.25293803e+00 -2.66768146e+00 | 1.89924623e+01 -9.25293803e+00 -2.66768146e+00 2 2.15610322e+01 -4.73800143e-01 5.31131462e+00 | 2.15610322e+01 -4.73800143e-01 5.31131462e+00 3 -1.86476563e+01 6.95616232e+00 -5.03586222e+00 | -1.86476563e+01 6.95616232e+00 -5.03586222e+00 4 -2.19058381e+01 2.77057586e+00 2.39222906e+00 | -2.19058381e+01 2.77057586e+00 2.39222906e+00 5 1.89924623e+01 -9.25293803e+00 -2.66768146e+00 | 1.89924623e+01 -9.25293803e+00 -2.66768146e+00 6 2.15610322e+01 -4.73800143e-01 5.31131462e+00 | 2.15610322e+01 -4.73800143e-01 5.31131462e+00 7 -1.86476563e+01 6.95616232e+00 -5.03586222e+00 | -1.86476563e+01 6.95616232e+00 -5.03586222e+00 8 -2.19058381e+01 2.77057586e+00 2.39222906e+00 | -2.19058381e+01 2.77057586e+00 2.39222906e+00 9 1.89924623e+01 -9.25293803e+00 -2.66768146e+00 | 1.89924623e+01 -9.25293803e+00 -2.66768146e+00 10 2.15610322e+01 -4.73800143e-01 5.31131462e+00 | 2.15610322e+01 -4.73800143e-01 5.31131462e+00 11 -1.86476563e+01 6.95616232e+00 -5.03586222e+00 | -1.86476563e+01 6.95616232e+00 -5.03586222e+00 12 -2.19058381e+01 2.77057586e+00 2.39222906e+00 | -2.19058381e+01 2.77057586e+00 2.39222906e+00 13 1.89924623e+01 -9.25293803e+00 -2.66768146e+00 | 1.89924623e+01 -9.25293803e+00 -2.66768146e+00 14 2.15610322e+01 -4.73800143e-01 5.31131462e+00 | 2.15610322e+01 -4.73800143e-01 5.31131462e+00 15 -1.86476563e+01 6.95616232e+00 -5.03586222e+00 | -1.86476563e+01 6.95616232e+00 -5.03586222e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FTF (Configuration in file "config-Co-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)) = -11.8571324824 2^p V(r_1,...,r_N) = -11.8571324824 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 -4.69939188e+00 -2.15916337e+00 -7.52148090e+00 | -4.69939188e+00 -2.15916337e+00 -7.52148090e+00 1 1.08836026e+01 -7.82370726e-01 -9.79853477e+00 | 1.08836026e+01 -7.82370726e-01 -9.79853477e+00 2 4.14896862e+00 7.53351280e-01 9.75277383e+00 | 4.14896862e+00 7.53351280e-01 9.75277383e+00 3 -1.03331793e+01 2.18818282e+00 7.56724184e+00 | -1.03331793e+01 2.18818282e+00 7.56724184e+00 4 -4.69939188e+00 -2.15916337e+00 -7.52148090e+00 | -4.69939188e+00 -2.15916337e+00 -7.52148090e+00 5 1.08836026e+01 -7.82370726e-01 -9.79853477e+00 | 1.08836026e+01 -7.82370726e-01 -9.79853477e+00 6 4.14896862e+00 7.53351280e-01 9.75277383e+00 | 4.14896862e+00 7.53351280e-01 9.75277383e+00 7 -1.03331793e+01 2.18818282e+00 7.56724184e+00 | -1.03331793e+01 2.18818282e+00 7.56724184e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Co, PBC = FFT (Configuration in file "config-Co-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)) = 15.9000697061 2^p V(r_1,...,r_N) = 15.9000697061 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 -2.18867599e+01 -1.97846121e+01 -1.43759860e+01 | -2.18867599e+01 -1.97846121e+01 -1.43759860e+01 1 1.57955842e+01 2.40583352e+01 -1.03808329e+01 | 1.57955842e+01 2.40583352e+01 -1.03808329e+01 2 2.21640438e+01 -1.70375709e+01 1.51602885e+01 | 2.21640438e+01 -1.70375709e+01 1.51602885e+01 3 -1.60728681e+01 1.27638478e+01 9.59653047e+00 | -1.60728681e+01 1.27638478e+01 9.59653047e+00 4 -2.18867599e+01 -1.97846121e+01 -1.43759860e+01 | -2.18867599e+01 -1.97846121e+01 -1.43759860e+01 5 1.57955842e+01 2.40583352e+01 -1.03808329e+01 | 1.57955842e+01 2.40583352e+01 -1.03808329e+01 6 2.21640438e+01 -1.70375709e+01 1.51602885e+01 | 2.21640438e+01 -1.70375709e+01 1.51602885e+01 7 -1.60728681e+01 1.27638478e+01 9.59653047e+00 | -1.60728681e+01 1.27638478e+01 9.59653047e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = 1118.27308138 2^p V(r_1,...,r_N) = 1118.27308138 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 -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 | -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 1 1.52801138e+02 1.27113087e+02 -2.77930812e+02 | 1.52801138e+02 1.27113087e+02 -2.77930812e+02 2 1.28084933e+02 -1.06837535e+02 7.24533611e+01 | 1.28084933e+02 -1.06837535e+02 7.24533611e+01 3 -1.29517306e+02 8.88767945e+01 2.24896337e+02 | -1.29517306e+02 8.88767945e+01 2.24896337e+02 4 -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 | -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 5 1.52801138e+02 1.27113087e+02 -2.77930812e+02 | 1.52801138e+02 1.27113087e+02 -2.77930812e+02 6 1.28084933e+02 -1.06837535e+02 7.24533611e+01 | 1.28084933e+02 -1.06837535e+02 7.24533611e+01 7 -1.29517306e+02 8.88767945e+01 2.24896337e+02 | -1.29517306e+02 8.88767945e+01 2.24896337e+02 8 -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 | -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 9 1.52801138e+02 1.27113087e+02 -2.77930812e+02 | 1.52801138e+02 1.27113087e+02 -2.77930812e+02 10 1.28084933e+02 -1.06837535e+02 7.24533611e+01 | 1.28084933e+02 -1.06837535e+02 7.24533611e+01 11 -1.29517306e+02 8.88767945e+01 2.24896337e+02 | -1.29517306e+02 8.88767945e+01 2.24896337e+02 12 -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 | -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 13 1.52801138e+02 1.27113087e+02 -2.77930812e+02 | 1.52801138e+02 1.27113087e+02 -2.77930812e+02 14 1.28084933e+02 -1.06837535e+02 7.24533611e+01 | 1.28084933e+02 -1.06837535e+02 7.24533611e+01 15 -1.29517306e+02 8.88767945e+01 2.24896337e+02 | -1.29517306e+02 8.88767945e+01 2.24896337e+02 16 -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 | -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 17 1.52801138e+02 1.27113087e+02 -2.77930812e+02 | 1.52801138e+02 1.27113087e+02 -2.77930812e+02 18 1.28084933e+02 -1.06837535e+02 7.24533611e+01 | 1.28084933e+02 -1.06837535e+02 7.24533611e+01 19 -1.29517306e+02 8.88767945e+01 2.24896337e+02 | -1.29517306e+02 8.88767945e+01 2.24896337e+02 20 -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 | -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 21 1.52801138e+02 1.27113087e+02 -2.77930812e+02 | 1.52801138e+02 1.27113087e+02 -2.77930812e+02 22 1.28084933e+02 -1.06837535e+02 7.24533611e+01 | 1.28084933e+02 -1.06837535e+02 7.24533611e+01 23 -1.29517306e+02 8.88767945e+01 2.24896337e+02 | -1.29517306e+02 8.88767945e+01 2.24896337e+02 24 -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 | -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 25 1.52801138e+02 1.27113087e+02 -2.77930812e+02 | 1.52801138e+02 1.27113087e+02 -2.77930812e+02 26 1.28084933e+02 -1.06837535e+02 7.24533611e+01 | 1.28084933e+02 -1.06837535e+02 7.24533611e+01 27 -1.29517306e+02 8.88767945e+01 2.24896337e+02 | -1.29517306e+02 8.88767945e+01 2.24896337e+02 28 -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 | -1.51368764e+02 -1.09152347e+02 -1.94188862e+01 29 1.52801138e+02 1.27113087e+02 -2.77930812e+02 | 1.52801138e+02 1.27113087e+02 -2.77930812e+02 30 1.28084933e+02 -1.06837535e+02 7.24533611e+01 | 1.28084933e+02 -1.06837535e+02 7.24533611e+01 31 -1.29517306e+02 8.88767945e+01 2.24896337e+02 | -1.29517306e+02 8.88767945e+01 2.24896337e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTF (Configuration in file "config-Ni-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)) = 15.5197234353 2^p V(r_1,...,r_N) = 15.5197234353 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 4.71294182e-01 9.60846859e-01 -1.46260010e+00 | 4.71294182e-01 9.60846859e-01 -1.46260010e+00 1 -4.76205930e+00 -6.58689853e-01 -1.29062572e+01 | -4.76205930e+00 -6.58689853e-01 -1.29062572e+01 2 7.96872545e-02 -1.83677877e-01 2.04585960e+00 | 7.96872545e-02 -1.83677877e-01 2.04585960e+00 3 4.21107787e+00 -1.18479128e-01 1.23229977e+01 | 4.21107787e+00 -1.18479128e-01 1.23229977e+01 4 4.71294182e-01 9.60846859e-01 -1.46260010e+00 | 4.71294182e-01 9.60846859e-01 -1.46260010e+00 5 -4.76205930e+00 -6.58689853e-01 -1.29062572e+01 | -4.76205930e+00 -6.58689853e-01 -1.29062572e+01 6 7.96872545e-02 -1.83677877e-01 2.04585960e+00 | 7.96872545e-02 -1.83677877e-01 2.04585960e+00 7 4.21107787e+00 -1.18479128e-01 1.23229977e+01 | 4.21107787e+00 -1.18479128e-01 1.23229977e+01 8 4.71294182e-01 9.60846859e-01 -1.46260010e+00 | 4.71294182e-01 9.60846859e-01 -1.46260010e+00 9 -4.76205930e+00 -6.58689853e-01 -1.29062572e+01 | -4.76205930e+00 -6.58689853e-01 -1.29062572e+01 10 7.96872545e-02 -1.83677877e-01 2.04585960e+00 | 7.96872545e-02 -1.83677877e-01 2.04585960e+00 11 4.21107787e+00 -1.18479128e-01 1.23229977e+01 | 4.21107787e+00 -1.18479128e-01 1.23229977e+01 12 4.71294182e-01 9.60846859e-01 -1.46260010e+00 | 4.71294182e-01 9.60846859e-01 -1.46260010e+00 13 -4.76205930e+00 -6.58689853e-01 -1.29062572e+01 | -4.76205930e+00 -6.58689853e-01 -1.29062572e+01 14 7.96872545e-02 -1.83677877e-01 2.04585960e+00 | 7.96872545e-02 -1.83677877e-01 2.04585960e+00 15 4.21107787e+00 -1.18479128e-01 1.23229977e+01 | 4.21107787e+00 -1.18479128e-01 1.23229977e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFT (Configuration in file "config-Ni-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)) = 71.5586414879 2^p V(r_1,...,r_N) = 71.5586414879 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 -2.33620659e+01 -2.25608039e+01 -1.88514397e+01 | -2.33620659e+01 -2.25608039e+01 -1.88514397e+01 1 1.78437243e+01 2.30380647e+01 -1.65245911e+01 | 1.78437243e+01 2.30380647e+01 -1.65245911e+01 2 2.02575871e+01 -2.24096570e+01 2.17298699e+01 | 2.02575871e+01 -2.24096570e+01 2.17298699e+01 3 -1.47392455e+01 2.19323962e+01 1.36461608e+01 | -1.47392455e+01 2.19323962e+01 1.36461608e+01 4 -2.33620659e+01 -2.25608039e+01 -1.88514397e+01 | -2.33620659e+01 -2.25608039e+01 -1.88514397e+01 5 1.78437243e+01 2.30380647e+01 -1.65245911e+01 | 1.78437243e+01 2.30380647e+01 -1.65245911e+01 6 2.02575871e+01 -2.24096570e+01 2.17298699e+01 | 2.02575871e+01 -2.24096570e+01 2.17298699e+01 7 -1.47392455e+01 2.19323962e+01 1.36461608e+01 | -1.47392455e+01 2.19323962e+01 1.36461608e+01 8 -2.33620659e+01 -2.25608039e+01 -1.88514397e+01 | -2.33620659e+01 -2.25608039e+01 -1.88514397e+01 9 1.78437243e+01 2.30380647e+01 -1.65245911e+01 | 1.78437243e+01 2.30380647e+01 -1.65245911e+01 10 2.02575871e+01 -2.24096570e+01 2.17298699e+01 | 2.02575871e+01 -2.24096570e+01 2.17298699e+01 11 -1.47392455e+01 2.19323962e+01 1.36461608e+01 | -1.47392455e+01 2.19323962e+01 1.36461608e+01 12 -2.33620659e+01 -2.25608039e+01 -1.88514397e+01 | -2.33620659e+01 -2.25608039e+01 -1.88514397e+01 13 1.78437243e+01 2.30380647e+01 -1.65245911e+01 | 1.78437243e+01 2.30380647e+01 -1.65245911e+01 14 2.02575871e+01 -2.24096570e+01 2.17298699e+01 | 2.02575871e+01 -2.24096570e+01 2.17298699e+01 15 -1.47392455e+01 2.19323962e+01 1.36461608e+01 | -1.47392455e+01 2.19323962e+01 1.36461608e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TFF (Configuration in file "config-Ni-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.72559777868 2^p V(r_1,...,r_N) = -2.72559777868 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 -2.25793205e-01 2.14310915e+00 1.69022558e+00 | -2.25793205e-01 2.14310915e+00 1.69022558e+00 1 2.99372027e-01 -2.96448173e+00 2.19229736e+00 | 2.99372027e-01 -2.96448173e+00 2.19229736e+00 2 3.19468965e-01 2.75051153e+00 -1.52701513e+00 | 3.19468965e-01 2.75051153e+00 -1.52701513e+00 3 -3.93047787e-01 -1.92913895e+00 -2.35550782e+00 | -3.93047787e-01 -1.92913895e+00 -2.35550782e+00 4 -2.25793205e-01 2.14310915e+00 1.69022558e+00 | -2.25793205e-01 2.14310915e+00 1.69022558e+00 5 2.99372027e-01 -2.96448173e+00 2.19229736e+00 | 2.99372027e-01 -2.96448173e+00 2.19229736e+00 6 3.19468965e-01 2.75051153e+00 -1.52701513e+00 | 3.19468965e-01 2.75051153e+00 -1.52701513e+00 7 -3.93047787e-01 -1.92913895e+00 -2.35550782e+00 | -3.93047787e-01 -1.92913895e+00 -2.35550782e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTT (Configuration in file "config-Ni-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)) = 44.3677716873 2^p V(r_1,...,r_N) = 44.3677716873 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 -1.43442554e+01 1.03506938e+01 -5.03275832e+00 | -1.43442554e+01 1.03506938e+01 -5.03275832e+00 1 1.88055329e+01 6.69567449e+00 -7.46831760e+00 | 1.88055329e+01 6.69567449e+00 -7.46831760e+00 2 1.60605663e+01 -1.60943898e+01 4.89294406e+00 | 1.60605663e+01 -1.60943898e+01 4.89294406e+00 3 -2.05218438e+01 -9.51978476e-01 7.60813187e+00 | -2.05218438e+01 -9.51978476e-01 7.60813187e+00 4 -1.43442554e+01 1.03506938e+01 -5.03275832e+00 | -1.43442554e+01 1.03506938e+01 -5.03275832e+00 5 1.88055329e+01 6.69567449e+00 -7.46831760e+00 | 1.88055329e+01 6.69567449e+00 -7.46831760e+00 6 1.60605663e+01 -1.60943898e+01 4.89294406e+00 | 1.60605663e+01 -1.60943898e+01 4.89294406e+00 7 -2.05218438e+01 -9.51978476e-01 7.60813187e+00 | -2.05218438e+01 -9.51978476e-01 7.60813187e+00 8 -1.43442554e+01 1.03506938e+01 -5.03275832e+00 | -1.43442554e+01 1.03506938e+01 -5.03275832e+00 9 1.88055329e+01 6.69567449e+00 -7.46831760e+00 | 1.88055329e+01 6.69567449e+00 -7.46831760e+00 10 1.60605663e+01 -1.60943898e+01 4.89294406e+00 | 1.60605663e+01 -1.60943898e+01 4.89294406e+00 11 -2.05218438e+01 -9.51978476e-01 7.60813187e+00 | -2.05218438e+01 -9.51978476e-01 7.60813187e+00 12 -1.43442554e+01 1.03506938e+01 -5.03275832e+00 | -1.43442554e+01 1.03506938e+01 -5.03275832e+00 13 1.88055329e+01 6.69567449e+00 -7.46831760e+00 | 1.88055329e+01 6.69567449e+00 -7.46831760e+00 14 1.60605663e+01 -1.60943898e+01 4.89294406e+00 | 1.60605663e+01 -1.60943898e+01 4.89294406e+00 15 -2.05218438e+01 -9.51978476e-01 7.60813187e+00 | -2.05218438e+01 -9.51978476e-01 7.60813187e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FTF (Configuration in file "config-Ni-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)) = 14.1465587166 2^p V(r_1,...,r_N) = 14.1465587166 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 -2.00397401e+01 -3.75220067e+00 -1.56287481e+01 | -2.00397401e+01 -3.75220067e+00 -1.56287481e+01 1 1.49183275e+01 1.35321900e+01 -1.55387925e+01 | 1.49183275e+01 1.35321900e+01 -1.55387925e+01 2 1.53500584e+01 -1.00101006e+01 2.12387046e+01 | 1.53500584e+01 -1.00101006e+01 2.12387046e+01 3 -1.02286457e+01 2.30111293e-01 9.92883601e+00 | -1.02286457e+01 2.30111293e-01 9.92883601e+00 4 -2.00397401e+01 -3.75220067e+00 -1.56287481e+01 | -2.00397401e+01 -3.75220067e+00 -1.56287481e+01 5 1.49183275e+01 1.35321900e+01 -1.55387925e+01 | 1.49183275e+01 1.35321900e+01 -1.55387925e+01 6 1.53500584e+01 -1.00101006e+01 2.12387046e+01 | 1.53500584e+01 -1.00101006e+01 2.12387046e+01 7 -1.02286457e+01 2.30111293e-01 9.92883601e+00 | -1.02286457e+01 2.30111293e-01 9.92883601e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = FFT (Configuration in file "config-Ni-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)) = 18.1301835865 2^p V(r_1,...,r_N) = 18.1301835865 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 -2.32800759e+01 -1.26211304e+01 -2.12915417e+01 | -2.32800759e+01 -1.26211304e+01 -2.12915417e+01 1 1.62539576e+01 1.06572335e+01 -7.10644220e+00 | 1.62539576e+01 1.06572335e+01 -7.10644220e+00 2 2.53505524e+01 -8.11004689e+00 2.28237027e+01 | 2.53505524e+01 -8.11004689e+00 2.28237027e+01 3 -1.83244341e+01 1.00739438e+01 5.57428116e+00 | -1.83244341e+01 1.00739438e+01 5.57428116e+00 4 -2.32800759e+01 -1.26211304e+01 -2.12915417e+01 | -2.32800759e+01 -1.26211304e+01 -2.12915417e+01 5 1.62539576e+01 1.06572335e+01 -7.10644220e+00 | 1.62539576e+01 1.06572335e+01 -7.10644220e+00 6 2.53505524e+01 -8.11004689e+00 2.28237027e+01 | 2.53505524e+01 -8.11004689e+00 2.28237027e+01 7 -1.83244341e+01 1.00739438e+01 5.57428116e+00 | -1.83244341e+01 1.00739438e+01 5.57428116e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TTT (Configuration in file "config-AlCoNi-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)) = 628.255491631 2^p V(r_1,...,r_N) = 628.255491631 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 -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 | -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 1 1.86980370e+02 7.85566932e+01 -1.19595792e+02 | 1.86980370e+02 7.85566932e+01 -1.19595792e+02 2 5.42121152e+01 -6.39652762e+01 2.92899981e+01 | 5.42121152e+01 -6.39652762e+01 2.92899981e+01 3 -1.06063704e+02 1.47911482e+02 1.04706853e+02 | -1.06063704e+02 1.47911482e+02 1.04706853e+02 4 -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 | -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 5 1.86980370e+02 7.85566932e+01 -1.19595792e+02 | 1.86980370e+02 7.85566932e+01 -1.19595792e+02 6 5.42121152e+01 -6.39652762e+01 2.92899981e+01 | 5.42121152e+01 -6.39652762e+01 2.92899981e+01 7 -1.06063704e+02 1.47911482e+02 1.04706853e+02 | -1.06063704e+02 1.47911482e+02 1.04706853e+02 8 -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 | -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 9 1.86980370e+02 7.85566932e+01 -1.19595792e+02 | 1.86980370e+02 7.85566932e+01 -1.19595792e+02 10 5.42121152e+01 -6.39652762e+01 2.92899981e+01 | 5.42121152e+01 -6.39652762e+01 2.92899981e+01 11 -1.06063704e+02 1.47911482e+02 1.04706853e+02 | -1.06063704e+02 1.47911482e+02 1.04706853e+02 12 -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 | -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 13 1.86980370e+02 7.85566932e+01 -1.19595792e+02 | 1.86980370e+02 7.85566932e+01 -1.19595792e+02 14 5.42121152e+01 -6.39652762e+01 2.92899981e+01 | 5.42121152e+01 -6.39652762e+01 2.92899981e+01 15 -1.06063704e+02 1.47911482e+02 1.04706853e+02 | -1.06063704e+02 1.47911482e+02 1.04706853e+02 16 -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 | -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 17 1.86980370e+02 7.85566932e+01 -1.19595792e+02 | 1.86980370e+02 7.85566932e+01 -1.19595792e+02 18 5.42121152e+01 -6.39652762e+01 2.92899981e+01 | 5.42121152e+01 -6.39652762e+01 2.92899981e+01 19 -1.06063704e+02 1.47911482e+02 1.04706853e+02 | -1.06063704e+02 1.47911482e+02 1.04706853e+02 20 -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 | -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 21 1.86980370e+02 7.85566932e+01 -1.19595792e+02 | 1.86980370e+02 7.85566932e+01 -1.19595792e+02 22 5.42121152e+01 -6.39652762e+01 2.92899981e+01 | 5.42121152e+01 -6.39652762e+01 2.92899981e+01 23 -1.06063704e+02 1.47911482e+02 1.04706853e+02 | -1.06063704e+02 1.47911482e+02 1.04706853e+02 24 -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 | -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 25 1.86980370e+02 7.85566932e+01 -1.19595792e+02 | 1.86980370e+02 7.85566932e+01 -1.19595792e+02 26 5.42121152e+01 -6.39652762e+01 2.92899981e+01 | 5.42121152e+01 -6.39652762e+01 2.92899981e+01 27 -1.06063704e+02 1.47911482e+02 1.04706853e+02 | -1.06063704e+02 1.47911482e+02 1.04706853e+02 28 -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 | -1.35128780e+02 -1.62502899e+02 -1.44010590e+01 29 1.86980370e+02 7.85566932e+01 -1.19595792e+02 | 1.86980370e+02 7.85566932e+01 -1.19595792e+02 30 5.42121152e+01 -6.39652762e+01 2.92899981e+01 | 5.42121152e+01 -6.39652762e+01 2.92899981e+01 31 -1.06063704e+02 1.47911482e+02 1.04706853e+02 | -1.06063704e+02 1.47911482e+02 1.04706853e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TTF (Configuration in file "config-AlCoNi-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)) = 3.03778559321 2^p V(r_1,...,r_N) = 3.03778559321 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 -2.05775430e+01 -2.36956961e+01 -1.44768648e+01 | -2.05775430e+01 -2.36956961e+01 -1.44768648e+01 1 2.44656055e+01 2.28452216e+01 2.36154958e-01 | 2.44656055e+01 2.28452216e+01 2.36154958e-01 2 -2.25807893e+00 -4.97470341e+00 4.85791293e+00 | -2.25807893e+00 -4.97470341e+00 4.85791293e+00 3 -1.62998363e+00 5.82517787e+00 9.38279689e+00 | -1.62998363e+00 5.82517787e+00 9.38279689e+00 4 -2.05775430e+01 -2.36956961e+01 -1.44768648e+01 | -2.05775430e+01 -2.36956961e+01 -1.44768648e+01 5 2.44656055e+01 2.28452216e+01 2.36154958e-01 | 2.44656055e+01 2.28452216e+01 2.36154958e-01 6 -2.25807893e+00 -4.97470341e+00 4.85791293e+00 | -2.25807893e+00 -4.97470341e+00 4.85791293e+00 7 -1.62998363e+00 5.82517787e+00 9.38279689e+00 | -1.62998363e+00 5.82517787e+00 9.38279689e+00 8 -2.05775430e+01 -2.36956961e+01 -1.44768648e+01 | -2.05775430e+01 -2.36956961e+01 -1.44768648e+01 9 2.44656055e+01 2.28452216e+01 2.36154958e-01 | 2.44656055e+01 2.28452216e+01 2.36154958e-01 10 -2.25807893e+00 -4.97470341e+00 4.85791293e+00 | -2.25807893e+00 -4.97470341e+00 4.85791293e+00 11 -1.62998363e+00 5.82517787e+00 9.38279689e+00 | -1.62998363e+00 5.82517787e+00 9.38279689e+00 12 -2.05775430e+01 -2.36956961e+01 -1.44768648e+01 | -2.05775430e+01 -2.36956961e+01 -1.44768648e+01 13 2.44656055e+01 2.28452216e+01 2.36154958e-01 | 2.44656055e+01 2.28452216e+01 2.36154958e-01 14 -2.25807893e+00 -4.97470341e+00 4.85791293e+00 | -2.25807893e+00 -4.97470341e+00 4.85791293e+00 15 -1.62998363e+00 5.82517787e+00 9.38279689e+00 | -1.62998363e+00 5.82517787e+00 9.38279689e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TFT (Configuration in file "config-AlCoNi-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)) = -25.8561005843 2^p V(r_1,...,r_N) = -25.8561005843 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 -8.43391547e+00 -1.41931291e+01 3.22649280e+00 | -8.43391547e+00 -1.41931291e+01 3.22649280e+00 1 9.37618505e+00 1.48891115e+01 -2.34370150e+00 | 9.37618505e+00 1.48891115e+01 -2.34370150e+00 2 8.51252902e+00 -1.49567243e+01 -1.49731331e+00 | 8.51252902e+00 -1.49567243e+01 -1.49731331e+00 3 -9.45479861e+00 1.42607420e+01 6.14522016e-01 | -9.45479861e+00 1.42607420e+01 6.14522016e-01 4 -8.43391547e+00 -1.41931291e+01 3.22649280e+00 | -8.43391547e+00 -1.41931291e+01 3.22649280e+00 5 9.37618505e+00 1.48891115e+01 -2.34370150e+00 | 9.37618505e+00 1.48891115e+01 -2.34370150e+00 6 8.51252902e+00 -1.49567243e+01 -1.49731331e+00 | 8.51252902e+00 -1.49567243e+01 -1.49731331e+00 7 -9.45479861e+00 1.42607420e+01 6.14522016e-01 | -9.45479861e+00 1.42607420e+01 6.14522016e-01 8 -8.43391547e+00 -1.41931291e+01 3.22649280e+00 | -8.43391547e+00 -1.41931291e+01 3.22649280e+00 9 9.37618505e+00 1.48891115e+01 -2.34370150e+00 | 9.37618505e+00 1.48891115e+01 -2.34370150e+00 10 8.51252902e+00 -1.49567243e+01 -1.49731331e+00 | 8.51252902e+00 -1.49567243e+01 -1.49731331e+00 11 -9.45479861e+00 1.42607420e+01 6.14522016e-01 | -9.45479861e+00 1.42607420e+01 6.14522016e-01 12 -8.43391547e+00 -1.41931291e+01 3.22649280e+00 | -8.43391547e+00 -1.41931291e+01 3.22649280e+00 13 9.37618505e+00 1.48891115e+01 -2.34370150e+00 | 9.37618505e+00 1.48891115e+01 -2.34370150e+00 14 8.51252902e+00 -1.49567243e+01 -1.49731331e+00 | 8.51252902e+00 -1.49567243e+01 -1.49731331e+00 15 -9.45479861e+00 1.42607420e+01 6.14522016e-01 | -9.45479861e+00 1.42607420e+01 6.14522016e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = TFF (Configuration in file "config-AlCoNi-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)) = 7.80280460672 2^p V(r_1,...,r_N) = 7.80280460672 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 -8.21444384e+00 -9.95903156e+00 -1.44157327e+01 | -8.21444384e+00 -9.95903156e+00 -1.44157327e+01 1 1.68052448e+01 1.26465643e+01 -1.59250850e+01 | 1.68052448e+01 1.26465643e+01 -1.59250850e+01 2 6.57627246e+00 -1.31528200e+01 1.79179091e+01 | 6.57627246e+00 -1.31528200e+01 1.79179091e+01 3 -1.51670734e+01 1.04652872e+01 1.24229086e+01 | -1.51670734e+01 1.04652872e+01 1.24229086e+01 4 -8.21444384e+00 -9.95903156e+00 -1.44157327e+01 | -8.21444384e+00 -9.95903156e+00 -1.44157327e+01 5 1.68052448e+01 1.26465643e+01 -1.59250850e+01 | 1.68052448e+01 1.26465643e+01 -1.59250850e+01 6 6.57627246e+00 -1.31528200e+01 1.79179091e+01 | 6.57627246e+00 -1.31528200e+01 1.79179091e+01 7 -1.51670734e+01 1.04652872e+01 1.24229086e+01 | -1.51670734e+01 1.04652872e+01 1.24229086e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FTT (Configuration in file "config-AlCoNi-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)) = -24.1296080352 2^p V(r_1,...,r_N) = -24.1296080352 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 -8.25387242e+00 -1.27634429e+01 -8.91855439e+00 | -8.25387242e+00 -1.27634429e+01 -8.91855439e+00 1 1.97323496e+01 1.42595144e+01 -7.69764581e+00 | 1.97323496e+01 1.42595144e+01 -7.69764581e+00 2 1.05233426e+00 -1.36484907e+01 5.59804398e+00 | 1.05233426e+00 -1.36484907e+01 5.59804398e+00 3 -1.25308114e+01 1.21524192e+01 1.10181562e+01 | -1.25308114e+01 1.21524192e+01 1.10181562e+01 4 -8.25387242e+00 -1.27634429e+01 -8.91855439e+00 | -8.25387242e+00 -1.27634429e+01 -8.91855439e+00 5 1.97323496e+01 1.42595144e+01 -7.69764581e+00 | 1.97323496e+01 1.42595144e+01 -7.69764581e+00 6 1.05233426e+00 -1.36484907e+01 5.59804398e+00 | 1.05233426e+00 -1.36484907e+01 5.59804398e+00 7 -1.25308114e+01 1.21524192e+01 1.10181562e+01 | -1.25308114e+01 1.21524192e+01 1.10181562e+01 8 -8.25387242e+00 -1.27634429e+01 -8.91855439e+00 | -8.25387242e+00 -1.27634429e+01 -8.91855439e+00 9 1.97323496e+01 1.42595144e+01 -7.69764581e+00 | 1.97323496e+01 1.42595144e+01 -7.69764581e+00 10 1.05233426e+00 -1.36484907e+01 5.59804398e+00 | 1.05233426e+00 -1.36484907e+01 5.59804398e+00 11 -1.25308114e+01 1.21524192e+01 1.10181562e+01 | -1.25308114e+01 1.21524192e+01 1.10181562e+01 12 -8.25387242e+00 -1.27634429e+01 -8.91855439e+00 | -8.25387242e+00 -1.27634429e+01 -8.91855439e+00 13 1.97323496e+01 1.42595144e+01 -7.69764581e+00 | 1.97323496e+01 1.42595144e+01 -7.69764581e+00 14 1.05233426e+00 -1.36484907e+01 5.59804398e+00 | 1.05233426e+00 -1.36484907e+01 5.59804398e+00 15 -1.25308114e+01 1.21524192e+01 1.10181562e+01 | -1.25308114e+01 1.21524192e+01 1.10181562e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FTF (Configuration in file "config-AlCoNi-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)) = -10.0932585637 2^p V(r_1,...,r_N) = -10.0932585637 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 -2.97308055e+00 -5.52944183e+00 -8.06066321e+00 | -2.97308055e+00 -5.52944183e+00 -8.06066321e+00 1 2.42870687e+00 2.11515866e+00 1.82659793e+00 | 2.42870687e+00 2.11515866e+00 1.82659793e+00 2 3.10609313e+00 -1.53280542e+00 -1.41981008e+00 | 3.10609313e+00 -1.53280542e+00 -1.41981008e+00 3 -2.56171946e+00 4.94708859e+00 7.65387536e+00 | -2.56171946e+00 4.94708859e+00 7.65387536e+00 4 -2.97308055e+00 -5.52944183e+00 -8.06066321e+00 | -2.97308055e+00 -5.52944183e+00 -8.06066321e+00 5 2.42870687e+00 2.11515866e+00 1.82659793e+00 | 2.42870687e+00 2.11515866e+00 1.82659793e+00 6 3.10609313e+00 -1.53280542e+00 -1.41981008e+00 | 3.10609313e+00 -1.53280542e+00 -1.41981008e+00 7 -2.56171946e+00 4.94708859e+00 7.65387536e+00 | -2.56171946e+00 4.94708859e+00 7.65387536e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Al Co Ni, PBC = FFT (Configuration in file "config-AlCoNi-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)) = -10.8592938799 2^p V(r_1,...,r_N) = -10.8592938799 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 2.72556268e+00 7.49093790e-02 1.10391474e+00 | 2.72556268e+00 7.49093790e-02 1.10391474e+00 1 7.41434069e+00 3.50934103e+00 -1.28634079e+00 | 7.41434069e+00 3.50934103e+00 -1.28634079e+00 2 -3.14698368e+00 -4.46432932e+00 2.77619361e+00 | -3.14698368e+00 -4.46432932e+00 2.77619361e+00 3 -6.99291969e+00 8.80078914e-01 -2.59376756e+00 | -6.99291969e+00 8.80078914e-01 -2.59376756e+00 4 2.72556268e+00 7.49093790e-02 1.10391474e+00 | 2.72556268e+00 7.49093790e-02 1.10391474e+00 5 7.41434069e+00 3.50934103e+00 -1.28634079e+00 | 7.41434069e+00 3.50934103e+00 -1.28634079e+00 6 -3.14698368e+00 -4.46432932e+00 2.77619361e+00 | -3.14698368e+00 -4.46432932e+00 2.77619361e+00 7 -6.99291969e+00 8.80078914e-01 -2.59376756e+00 | -6.99291969e+00 8.80078914e-01 -2.59376756e+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.