Model Extended KIM ID = === Verification check vc-periodicity-support start (2019-02-28 19:12:28) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_EAMCD_StukowskiSadighErhart_2009_FeCr__SM_775564499513_000 Supported species : Cr Fe random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTT (Configuration in file "config-Cr-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -2.31141763987 2^p V(r_1,...,r_N) = -2.31141763987 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 -4.35537521e+00 -8.68321368e+00 -9.61629533e+00 | -4.35537521e+00 -8.68321368e+00 -9.61629533e+00 1 2.61113702e+00 1.80011707e+00 -1.36853952e+00 | 2.61113702e+00 1.80011707e+00 -1.36853952e+00 2 3.77898924e+00 -2.37004776e+00 3.95949292e+00 | 3.77898924e+00 -2.37004776e+00 3.95949292e+00 3 -2.03475105e+00 9.25314437e+00 7.02534194e+00 | -2.03475105e+00 9.25314437e+00 7.02534194e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TTF (Configuration in file "config-Cr-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -0.701451372486 2^p V(r_1,...,r_N) = -0.701451372486 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 -6.92787381e+00 -4.31330080e+00 -4.24371900e+00 | -6.92787381e+00 -4.31330080e+00 -4.24371900e+00 1 4.63279118e+00 4.22132969e+00 -5.87808576e+00 | 4.63279118e+00 4.22132969e+00 -5.87808576e+00 2 9.70013078e+00 -1.05647739e+01 8.10324004e+00 | 9.70013078e+00 -1.05647739e+01 8.10324004e+00 3 -7.40504815e+00 1.06567451e+01 2.01856472e+00 | -7.40504815e+00 1.06567451e+01 2.01856472e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFT (Configuration in file "config-Cr-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 1.45045641815 2^p V(r_1,...,r_N) = 1.45045641815 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.63877458e+00 -1.05572399e+01 -1.31724809e+01 | -7.63877458e+00 -1.05572399e+01 -1.31724809e+01 1 1.01446847e+01 1.04420143e+01 -5.84240754e+00 | 1.01446847e+01 1.04420143e+01 -5.84240754e+00 2 6.07369405e+00 -8.46621008e+00 9.31640197e+00 | 6.07369405e+00 -8.46621008e+00 9.31640197e+00 3 -8.57960421e+00 8.58143566e+00 9.69848648e+00 | -8.57960421e+00 8.58143566e+00 9.69848648e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = TFF (Configuration in file "config-Cr-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 9.98337042434 2^p V(r_1,...,r_N) = 9.98337042434 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 -1.58759476e+01 -1.47825935e+01 -2.57725470e+01 | -1.58759476e+01 -1.47825935e+01 -2.57725470e+01 1 8.19755519e+00 1.08187697e+01 -6.68355520e+00 | 8.19755519e+00 1.08187697e+01 -6.68355520e+00 2 1.97715121e+01 -1.22213912e+01 1.98706244e+01 | 1.97715121e+01 -1.22213912e+01 1.98706244e+01 3 -1.20931197e+01 1.61852149e+01 1.25854777e+01 | -1.20931197e+01 1.61852149e+01 1.25854777e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTT (Configuration in file "config-Cr-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 1.11220005514 2^p V(r_1,...,r_N) = 1.11220005514 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 -1.06125212e+01 -7.45037281e+00 -1.04118425e+01 | -1.06125212e+01 -7.45037281e+00 -1.04118425e+01 1 6.52483151e+00 9.33471696e+00 -7.51614108e+00 | 6.52483151e+00 9.33471696e+00 -7.51614108e+00 2 1.02260707e+01 -1.07849443e+01 9.63276759e+00 | 1.02260707e+01 -1.07849443e+01 9.63276759e+00 3 -6.13838096e+00 8.90060014e+00 8.29521604e+00 | -6.13838096e+00 8.90060014e+00 8.29521604e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FTF (Configuration in file "config-Cr-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -2.4092820939 2^p V(r_1,...,r_N) = -2.4092820939 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 -8.42703196e+00 -6.42918100e+00 -4.34898400e+00 | -8.42703196e+00 -6.42918100e+00 -4.34898400e+00 1 4.87774636e+00 6.81249454e+00 -5.29159088e+00 | 4.87774636e+00 6.81249454e+00 -5.29159088e+00 2 5.26747593e+00 -2.75381326e+00 8.31259005e+00 | 5.26747593e+00 -2.75381326e+00 8.31259005e+00 3 -1.71819033e+00 2.37049973e+00 1.32798483e+00 | -1.71819033e+00 2.37049973e+00 1.32798483e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Cr, PBC = FFT (Configuration in file "config-Cr-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = 7.77673867391 2^p V(r_1,...,r_N) = 7.77673867391 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 -8.77380312e+00 -7.84608310e+00 -1.02287366e+01 | -8.77380312e+00 -7.84608310e+00 -1.02287366e+01 1 1.10507007e+01 1.12652975e+01 -8.99617892e+00 | 1.10507007e+01 1.12652975e+01 -8.99617892e+00 2 1.77113220e+01 -2.12265104e+01 1.26082761e+01 | 1.77113220e+01 -2.12265104e+01 1.26082761e+01 3 -1.99882196e+01 1.78072961e+01 6.61663951e+00 | -1.99882196e+01 1.78072961e+01 6.61663951e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTT (Configuration in file "config-Fe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.95341717334 2^p V(r_1,...,r_N) = -4.95341717334 Forces requirement: f_k(DBL_p(r_1,...,r_N)) = f_(k % N)(r_1,...,r_N), where r_i is the position of atom i, f_k is the force on atom k (where k runs from 1 to the number of atoms in the doubled configuration), DBL_p doubles the configuration in p periodic directions, N is the number of atoms in the original configuration, and % is the modulo operator. k f_k(DBL_p(r_1,...,r_N)) f_(k % N)(r_1,...,r_N) ------------------------------------------------------------------------------------------------------------------------ 0 -7.07185346e+00 -3.50905276e+00 -7.99111202e+00 | -7.07185346e+00 -3.50905276e+00 -7.99111202e+00 1 2.85367575e+00 4.72867447e+00 -3.38218961e+00 | 2.85367575e+00 4.72867447e+00 -3.38218961e+00 2 9.49322455e+00 -6.59339429e+00 7.99990543e+00 | 9.49322455e+00 -6.59339429e+00 7.99990543e+00 3 -5.27504684e+00 5.37377258e+00 3.37339620e+00 | -5.27504684e+00 5.37377258e+00 3.37339620e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TTF (Configuration in file "config-Fe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -3.92778799764 2^p V(r_1,...,r_N) = -3.92778799764 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 -4.42617653e+00 -3.19083179e+00 -3.86681422e+00 | -4.42617653e+00 -3.19083179e+00 -3.86681422e+00 1 3.25456788e+00 5.43644804e+00 -4.83655155e+00 | 3.25456788e+00 5.43644804e+00 -4.83655155e+00 2 1.37765606e+01 -1.26441583e+01 4.97318473e+00 | 1.37765606e+01 -1.26441583e+01 4.97318473e+00 3 -1.26049519e+01 1.03985420e+01 3.73018105e+00 | -1.26049519e+01 1.03985420e+01 3.73018105e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFT (Configuration in file "config-Fe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -7.14016957629 2^p V(r_1,...,r_N) = -7.14016957629 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 -8.93563526e-01 -1.39521612e+00 -1.16203506e+00 | -8.93563526e-01 -1.39521612e+00 -1.16203506e+00 1 1.70683968e+00 3.36758533e+00 -6.00199802e+00 | 1.70683968e+00 3.36758533e+00 -6.00199802e+00 2 1.55579896e+00 -4.88787666e+00 5.95405002e+00 | 1.55579896e+00 -4.88787666e+00 5.95405002e+00 3 -2.36907511e+00 2.91550746e+00 1.20998306e+00 | -2.36907511e+00 2.91550746e+00 1.20998306e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = TFF (Configuration in file "config-Fe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.31498145437 2^p V(r_1,...,r_N) = -6.31498145437 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 -2.02506756e+00 -9.74543933e+00 -8.59668323e+00 | -2.02506756e+00 -9.74543933e+00 -8.59668323e+00 1 1.62310708e+00 1.91289197e+00 -2.36553080e+00 | 1.62310708e+00 1.91289197e+00 -2.36553080e+00 2 1.40077562e+00 -2.25497594e+00 2.27610539e+00 | 1.40077562e+00 -2.25497594e+00 2.27610539e+00 3 -9.98815151e-01 1.00875233e+01 8.68610865e+00 | -9.98815151e-01 1.00875233e+01 8.68610865e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTT (Configuration in file "config-Fe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.37784697538 2^p V(r_1,...,r_N) = -8.37784697538 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 -4.49952299e-02 -6.83279501e-01 -8.75490152e-01 | -4.49952299e-02 -6.83279501e-01 -8.75490152e-01 1 1.17347327e+00 2.26329770e-01 -1.37298876e+00 | 1.17347327e+00 2.26329770e-01 -1.37298876e+00 2 1.33626554e+00 -1.74088165e+00 3.02741487e-01 | 1.33626554e+00 -1.74088165e+00 3.02741487e-01 3 -2.46474357e+00 2.19783138e+00 1.94573743e+00 | -2.46474357e+00 2.19783138e+00 1.94573743e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FTF (Configuration in file "config-Fe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.17352117444 2^p V(r_1,...,r_N) = -4.17352117444 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 -5.26778829e+00 -6.39605384e+00 -2.52200986e+00 | -5.26778829e+00 -6.39605384e+00 -2.52200986e+00 1 5.85467014e+00 5.27938241e+00 -3.27982392e+00 | 5.85467014e+00 5.27938241e+00 -3.27982392e+00 2 1.24028932e+01 -1.33416841e+01 3.96178709e+00 | 1.24028932e+01 -1.33416841e+01 3.96178709e+00 3 -1.29897751e+01 1.44583555e+01 1.84004669e+00 | -1.29897751e+01 1.44583555e+01 1.84004669e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Fe, PBC = FFT (Configuration in file "config-Fe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -8.16862455475 2^p V(r_1,...,r_N) = -8.16862455475 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 -1.31187391e+00 -2.14590973e+00 -2.18738524e+00 | -1.31187391e+00 -2.14590973e+00 -2.18738524e+00 1 9.26064112e-01 5.67313171e-01 5.63086165e-02 | 9.26064112e-01 5.67313171e-01 5.63086165e-02 2 1.29683170e+00 -1.14086088e+00 4.87873351e-01 | 1.29683170e+00 -1.14086088e+00 4.87873351e-01 3 -9.11021898e-01 2.71945744e+00 1.64320327e+00 | -9.11021898e-01 2.71945744e+00 1.64320327e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTT (Configuration in file "config-CrFe-TTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -7.02897888476 2^p V(r_1,...,r_N) = -7.02897888476 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 -2.13218418e-01 -5.42610191e-01 -1.05744138e+00 | -2.13218418e-01 -5.42610191e-01 -1.05744138e+00 1 -2.94902165e-01 2.17285615e-01 -1.60987861e-01 | -2.94902165e-01 2.17285615e-01 -1.60987861e-01 2 8.07973914e-01 -6.34095865e-01 4.43480675e-01 | 8.07973914e-01 -6.34095865e-01 4.43480675e-01 3 -2.99853331e-01 9.59420440e-01 7.74948563e-01 | -2.99853331e-01 9.59420440e-01 7.74948563e-01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TTF (Configuration in file "config-CrFe-TTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -5.07530940306 2^p V(r_1,...,r_N) = -5.07530940306 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 -5.75292840e+00 -4.33520806e+00 -5.45154081e+00 | -5.75292840e+00 -4.33520806e+00 -5.45154081e+00 1 3.05277115e+00 2.50165236e+00 -2.31300052e+00 | 3.05277115e+00 2.50165236e+00 -2.31300052e+00 2 5.46092081e+00 -1.27457664e+00 4.74770448e+00 | 5.46092081e+00 -1.27457664e+00 4.74770448e+00 3 -2.76076356e+00 3.10813235e+00 3.01683685e+00 | -2.76076356e+00 3.10813235e+00 3.01683685e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFT (Configuration in file "config-CrFe-TFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -2.36519856203 2^p V(r_1,...,r_N) = -2.36519856203 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 -9.94276007e+00 -2.00972474e+00 -8.17149935e+00 | -9.94276007e+00 -2.00972474e+00 -8.17149935e+00 1 2.69440161e+00 8.51521663e+00 -7.11951973e+00 | 2.69440161e+00 8.51521663e+00 -7.11951973e+00 2 9.50570150e+00 -7.37722894e+00 1.36043728e+01 | 9.50570150e+00 -7.37722894e+00 1.36043728e+01 3 -2.25734303e+00 8.71737054e-01 1.68664627e+00 | -2.25734303e+00 8.71737054e-01 1.68664627e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = TFF (Configuration in file "config-CrFe-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -5.65414335781 2^p V(r_1,...,r_N) = -5.65414335781 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 -3.87395055e+00 -3.71583398e+00 -3.95606434e-01 | -3.87395055e+00 -3.71583398e+00 -3.95606434e-01 1 4.60460796e+00 3.95225660e+00 -1.38492055e+00 | 4.60460796e+00 3.95225660e+00 -1.38492055e+00 2 1.74720132e+00 -1.87351028e+00 1.38326427e-01 | 1.74720132e+00 -1.87351028e+00 1.38326427e-01 3 -2.47785873e+00 1.63708766e+00 1.64220056e+00 | -2.47785873e+00 1.63708766e+00 1.64220056e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTT (Configuration in file "config-CrFe-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -1.73326281656 2^p V(r_1,...,r_N) = -1.73326281656 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 -5.37892053e+00 -7.48632838e+00 -5.39563954e+00 | -5.37892053e+00 -7.48632838e+00 -5.39563954e+00 1 1.98323750e+01 6.01229681e+00 -1.03787658e+01 | 1.98323750e+01 6.01229681e+00 -1.03787658e+01 2 1.98822487e+00 -3.45151659e+00 2.38950109e+00 | 1.98822487e+00 -3.45151659e+00 2.38950109e+00 3 -1.64416794e+01 4.92554816e+00 1.33849042e+01 | -1.64416794e+01 4.92554816e+00 1.33849042e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FTF (Configuration in file "config-CrFe-FTF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -4.50370041769 2^p V(r_1,...,r_N) = -4.50370041769 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 -2.31357525e+00 -4.40361933e+00 -2.56370736e+00 | -2.31357525e+00 -4.40361933e+00 -2.56370736e+00 1 2.41788550e+00 7.04586382e+00 -8.69416452e+00 | 2.41788550e+00 7.04586382e+00 -8.69416452e+00 2 1.48240168e+00 -6.01607295e+00 8.11043800e+00 | 1.48240168e+00 -6.01607295e+00 8.11043800e+00 3 -1.58671193e+00 3.37382846e+00 3.14743388e+00 | -1.58671193e+00 3.37382846e+00 3.14743388e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Cr Fe, PBC = FFT (Configuration in file "config-CrFe-FFT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=0 periodic directions, which means an increase by a factor n=2^0=1 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)) = -6.55397332344 2^p V(r_1,...,r_N) = -6.55397332344 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 -5.04142581e-01 -9.03471774e-01 -6.86982241e-01 | -5.04142581e-01 -9.03471774e-01 -6.86982241e-01 1 1.51022603e+00 2.21109823e+00 -3.03517750e+00 | 1.51022603e+00 2.21109823e+00 -3.03517750e+00 2 8.08099599e-01 -2.23498016e+00 2.16551044e+00 | 8.08099599e-01 -2.23498016e+00 2.16551044e+00 3 -1.81418305e+00 9.27353705e-01 1.55664930e+00 | -1.81418305e+00 9.27353705e-01 1.55664930e+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. === Verification check vc-periodicity-support end (2019-02-28 19:13:52) ===