!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_001 Supported species : Cr Mn 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=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)) = 123.67372405144364 2^p V(r_1,...,r_N) = 123.67372405144381 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 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 1 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 2 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 3 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 4 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 5 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 6 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 7 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 8 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 9 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 10 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 11 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 12 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 13 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 14 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 15 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 16 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 17 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 18 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 19 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 20 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 21 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 22 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 23 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 24 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 25 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 26 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 27 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 28 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 | 2.53845267e+01 -2.86559407e+01 -8.86914008e+00 29 -4.17864995e+01 2.46865207e+01 -1.70595761e+01 | -4.17864995e+01 2.46865207e+01 -1.70595761e+01 30 -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 | -6.04631740e+00 -9.35486268e+00 -3.33312417e+00 31 2.24482901e+01 1.33242827e+01 2.92618403e+01 | 2.24482901e+01 1.33242827e+01 2.92618403e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 33.39494175915924 2^p V(r_1,...,r_N) = 33.394941759159245 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 -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 | -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 1 4.82755338e+00 2.26430235e+00 -1.98092518e+01 | 4.82755338e+00 2.26430235e+00 -1.98092518e+01 2 2.69857409e+01 -1.24027735e+01 2.91226455e+01 | 2.69857409e+01 -1.24027735e+01 2.91226455e+01 3 -1.73187714e+01 1.71594518e+01 2.50195659e+01 | -1.73187714e+01 1.71594518e+01 2.50195659e+01 4 -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 | -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 5 4.82755338e+00 2.26430235e+00 -1.98092518e+01 | 4.82755338e+00 2.26430235e+00 -1.98092518e+01 6 2.69857409e+01 -1.24027735e+01 2.91226455e+01 | 2.69857409e+01 -1.24027735e+01 2.91226455e+01 7 -1.73187714e+01 1.71594518e+01 2.50195659e+01 | -1.73187714e+01 1.71594518e+01 2.50195659e+01 8 -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 | -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 9 4.82755338e+00 2.26430235e+00 -1.98092518e+01 | 4.82755338e+00 2.26430235e+00 -1.98092518e+01 10 2.69857409e+01 -1.24027735e+01 2.91226455e+01 | 2.69857409e+01 -1.24027735e+01 2.91226455e+01 11 -1.73187714e+01 1.71594518e+01 2.50195659e+01 | -1.73187714e+01 1.71594518e+01 2.50195659e+01 12 -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 | -1.44945229e+01 -7.02098062e+00 -3.43329595e+01 13 4.82755338e+00 2.26430235e+00 -1.98092518e+01 | 4.82755338e+00 2.26430235e+00 -1.98092518e+01 14 2.69857409e+01 -1.24027735e+01 2.91226455e+01 | 2.69857409e+01 -1.24027735e+01 2.91226455e+01 15 -1.73187714e+01 1.71594518e+01 2.50195659e+01 | -1.73187714e+01 1.71594518e+01 2.50195659e+01 ------------------------------------------------------------------------------------------------------------------------ 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=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 59.12332209631581 2^p V(r_1,...,r_N) = 59.123322096315775 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 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 | 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 1 -2.78967443e+01 2.54027268e+01 -4.98455796e+00 | -2.78967443e+01 2.54027268e+01 -4.98455796e+00 2 -2.94860544e+01 -3.34730253e+01 1.20565419e+01 | -2.94860544e+01 -3.34730253e+01 1.20565419e+01 3 3.59904588e+01 4.24939037e+01 1.49070368e+01 | 3.59904588e+01 4.24939037e+01 1.49070368e+01 4 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 | 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 5 -2.78967443e+01 2.54027268e+01 -4.98455796e+00 | -2.78967443e+01 2.54027268e+01 -4.98455796e+00 6 -2.94860544e+01 -3.34730253e+01 1.20565419e+01 | -2.94860544e+01 -3.34730253e+01 1.20565419e+01 7 3.59904588e+01 4.24939037e+01 1.49070368e+01 | 3.59904588e+01 4.24939037e+01 1.49070368e+01 8 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 | 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 9 -2.78967443e+01 2.54027268e+01 -4.98455796e+00 | -2.78967443e+01 2.54027268e+01 -4.98455796e+00 10 -2.94860544e+01 -3.34730253e+01 1.20565419e+01 | -2.94860544e+01 -3.34730253e+01 1.20565419e+01 11 3.59904588e+01 4.24939037e+01 1.49070368e+01 | 3.59904588e+01 4.24939037e+01 1.49070368e+01 12 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 | 2.13923399e+01 -3.44236052e+01 -2.19790207e+01 13 -2.78967443e+01 2.54027268e+01 -4.98455796e+00 | -2.78967443e+01 2.54027268e+01 -4.98455796e+00 14 -2.94860544e+01 -3.34730253e+01 1.20565419e+01 | -2.94860544e+01 -3.34730253e+01 1.20565419e+01 15 3.59904588e+01 4.24939037e+01 1.49070368e+01 | 3.59904588e+01 4.24939037e+01 1.49070368e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 16.36410593850252 2^p V(r_1,...,r_N) = 16.364105938502522 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 1.91932009e+01 -3.08824221e+01 -2.02195863e+01 | 1.91932009e+01 -3.08824221e+01 -2.02195863e+01 1 -2.36371200e+01 2.62440067e+01 -2.14599279e+01 | -2.36371200e+01 2.62440067e+01 -2.14599279e+01 2 -2.03300367e+01 -2.65881537e+01 1.92181742e+01 | -2.03300367e+01 -2.65881537e+01 1.92181742e+01 3 2.47739558e+01 3.12265692e+01 2.24613400e+01 | 2.47739558e+01 3.12265692e+01 2.24613400e+01 4 1.91932009e+01 -3.08824221e+01 -2.02195863e+01 | 1.91932009e+01 -3.08824221e+01 -2.02195863e+01 5 -2.36371200e+01 2.62440067e+01 -2.14599279e+01 | -2.36371200e+01 2.62440067e+01 -2.14599279e+01 6 -2.03300367e+01 -2.65881537e+01 1.92181742e+01 | -2.03300367e+01 -2.65881537e+01 1.92181742e+01 7 2.47739558e+01 3.12265692e+01 2.24613400e+01 | 2.47739558e+01 3.12265692e+01 2.24613400e+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=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)) = 60.680598330159256 2^p V(r_1,...,r_N) = 60.68059833015922 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 -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 | -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 1 2.37860475e+01 -3.42275120e+01 2.77623863e+01 | 2.37860475e+01 -3.42275120e+01 2.77623863e+01 2 2.13542351e+01 3.84072115e+01 -3.80841268e+01 | 2.13542351e+01 3.84072115e+01 -3.80841268e+01 3 -2.18422156e+01 5.36251822e+00 2.13842438e+01 | -2.18422156e+01 5.36251822e+00 2.13842438e+01 4 -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 | -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 5 2.37860475e+01 -3.42275120e+01 2.77623863e+01 | 2.37860475e+01 -3.42275120e+01 2.77623863e+01 6 2.13542351e+01 3.84072115e+01 -3.80841268e+01 | 2.13542351e+01 3.84072115e+01 -3.80841268e+01 7 -2.18422156e+01 5.36251822e+00 2.13842438e+01 | -2.18422156e+01 5.36251822e+00 2.13842438e+01 8 -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 | -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 9 2.37860475e+01 -3.42275120e+01 2.77623863e+01 | 2.37860475e+01 -3.42275120e+01 2.77623863e+01 10 2.13542351e+01 3.84072115e+01 -3.80841268e+01 | 2.13542351e+01 3.84072115e+01 -3.80841268e+01 11 -2.18422156e+01 5.36251822e+00 2.13842438e+01 | -2.18422156e+01 5.36251822e+00 2.13842438e+01 12 -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 | -2.32980670e+01 -9.54221764e+00 -1.10625033e+01 13 2.37860475e+01 -3.42275120e+01 2.77623863e+01 | 2.37860475e+01 -3.42275120e+01 2.77623863e+01 14 2.13542351e+01 3.84072115e+01 -3.80841268e+01 | 2.13542351e+01 3.84072115e+01 -3.80841268e+01 15 -2.18422156e+01 5.36251822e+00 2.13842438e+01 | -2.18422156e+01 5.36251822e+00 2.13842438e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 25.490557940304516 2^p V(r_1,...,r_N) = 25.49055794030449 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 -3.07996711e+01 1.06935740e+01 -2.60900600e+01 | -3.07996711e+01 1.06935740e+01 -2.60900600e+01 1 2.27818169e+01 -2.76680894e+01 -3.94886553e+01 | 2.27818169e+01 -2.76680894e+01 -3.94886553e+01 2 3.38551852e+01 2.88090132e+01 4.70026792e+01 | 3.38551852e+01 2.88090132e+01 4.70026792e+01 3 -2.58373311e+01 -1.18344978e+01 1.85760361e+01 | -2.58373311e+01 -1.18344978e+01 1.85760361e+01 4 -3.07996711e+01 1.06935740e+01 -2.60900600e+01 | -3.07996711e+01 1.06935740e+01 -2.60900600e+01 5 2.27818169e+01 -2.76680894e+01 -3.94886553e+01 | 2.27818169e+01 -2.76680894e+01 -3.94886553e+01 6 3.38551852e+01 2.88090132e+01 4.70026792e+01 | 3.38551852e+01 2.88090132e+01 4.70026792e+01 7 -2.58373311e+01 -1.18344978e+01 1.85760361e+01 | -2.58373311e+01 -1.18344978e+01 1.85760361e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = 62.15494979149059 2^p V(r_1,...,r_N) = 62.15494979149062 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 -5.45165687e+01 -3.02732125e+01 3.45307952e+01 | -5.45165687e+01 -3.02732125e+01 3.45307952e+01 1 3.38204776e+01 3.44894569e+01 -3.04802649e+01 | 3.38204776e+01 3.44894569e+01 -3.04802649e+01 2 7.66831284e+01 -4.74939505e+01 -1.29732950e+01 | 7.66831284e+01 -4.74939505e+01 -1.29732950e+01 3 -5.59870373e+01 4.32777060e+01 8.92276475e+00 | -5.59870373e+01 4.32777060e+01 8.92276475e+00 4 -5.45165687e+01 -3.02732125e+01 3.45307952e+01 | -5.45165687e+01 -3.02732125e+01 3.45307952e+01 5 3.38204776e+01 3.44894569e+01 -3.04802649e+01 | 3.38204776e+01 3.44894569e+01 -3.04802649e+01 6 7.66831284e+01 -4.74939505e+01 -1.29732950e+01 | 7.66831284e+01 -4.74939505e+01 -1.29732950e+01 7 -5.59870373e+01 4.32777060e+01 8.92276475e+00 | -5.59870373e+01 4.32777060e+01 8.92276475e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ WARNING: The model provided, MEAM_LAMMPS_ChoiKimSeol_2017_CrMn__MO_671124822359_001, does not possess a non-trivial energy interaction for species Mn as required by this Verification Check. Skipping... MIXED STRUCTURE -- Species = Cr Mn, PBC = TTT (Configuration in file "config-CrMn-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)) = 79.70451218796482 2^p V(r_1,...,r_N) = 79.70451218796471 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 -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 | -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 1 2.45194185e+01 2.37447373e+01 -8.28642281e+00 | 2.45194185e+01 2.37447373e+01 -8.28642281e+00 2 1.82900913e-01 -6.15059584e+00 3.57037261e+00 | 1.82900913e-01 -6.15059584e+00 3.57037261e+00 3 -1.36366767e+00 3.79541342e+00 4.99634865e+00 | -1.36366767e+00 3.79541342e+00 4.99634865e+00 4 -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 | -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 5 2.45194185e+01 2.37447373e+01 -8.28642281e+00 | 2.45194185e+01 2.37447373e+01 -8.28642281e+00 6 1.82900913e-01 -6.15059584e+00 3.57037261e+00 | 1.82900913e-01 -6.15059584e+00 3.57037261e+00 7 -1.36366767e+00 3.79541342e+00 4.99634865e+00 | -1.36366767e+00 3.79541342e+00 4.99634865e+00 8 -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 | -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 9 2.45194185e+01 2.37447373e+01 -8.28642281e+00 | 2.45194185e+01 2.37447373e+01 -8.28642281e+00 10 1.82900913e-01 -6.15059584e+00 3.57037261e+00 | 1.82900913e-01 -6.15059584e+00 3.57037261e+00 11 -1.36366767e+00 3.79541342e+00 4.99634865e+00 | -1.36366767e+00 3.79541342e+00 4.99634865e+00 12 -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 | -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 13 2.45194185e+01 2.37447373e+01 -8.28642281e+00 | 2.45194185e+01 2.37447373e+01 -8.28642281e+00 14 1.82900913e-01 -6.15059584e+00 3.57037261e+00 | 1.82900913e-01 -6.15059584e+00 3.57037261e+00 15 -1.36366767e+00 3.79541342e+00 4.99634865e+00 | -1.36366767e+00 3.79541342e+00 4.99634865e+00 16 -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 | -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 17 2.45194185e+01 2.37447373e+01 -8.28642281e+00 | 2.45194185e+01 2.37447373e+01 -8.28642281e+00 18 1.82900913e-01 -6.15059584e+00 3.57037261e+00 | 1.82900913e-01 -6.15059584e+00 3.57037261e+00 19 -1.36366767e+00 3.79541342e+00 4.99634865e+00 | -1.36366767e+00 3.79541342e+00 4.99634865e+00 20 -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 | -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 21 2.45194185e+01 2.37447373e+01 -8.28642281e+00 | 2.45194185e+01 2.37447373e+01 -8.28642281e+00 22 1.82900913e-01 -6.15059584e+00 3.57037261e+00 | 1.82900913e-01 -6.15059584e+00 3.57037261e+00 23 -1.36366767e+00 3.79541342e+00 4.99634865e+00 | -1.36366767e+00 3.79541342e+00 4.99634865e+00 24 -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 | -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 25 2.45194185e+01 2.37447373e+01 -8.28642281e+00 | 2.45194185e+01 2.37447373e+01 -8.28642281e+00 26 1.82900913e-01 -6.15059584e+00 3.57037261e+00 | 1.82900913e-01 -6.15059584e+00 3.57037261e+00 27 -1.36366767e+00 3.79541342e+00 4.99634865e+00 | -1.36366767e+00 3.79541342e+00 4.99634865e+00 28 -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 | -2.33386518e+01 -2.13895549e+01 -2.80298449e-01 29 2.45194185e+01 2.37447373e+01 -8.28642281e+00 | 2.45194185e+01 2.37447373e+01 -8.28642281e+00 30 1.82900913e-01 -6.15059584e+00 3.57037261e+00 | 1.82900913e-01 -6.15059584e+00 3.57037261e+00 31 -1.36366767e+00 3.79541342e+00 4.99634865e+00 | -1.36366767e+00 3.79541342e+00 4.99634865e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ERROR: Unable to perform verification check. Message = Calling kimpy function "create" failed: Unable to create a new KIM-API Model object!