Model Extended KIM ID = === Verification check vc-periodicity-support start (2018-12-15 06:33:36) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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 : EAM_Dynamo_WilsonMendelev_2015_NiZr__MO_306032198193_000 Supported species : Ni Zr random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Ni, PBC = TTT (Configuration in file "config-Ni-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)) = -4.64037146372 2^p V(r_1,...,r_N) = -4.64037146372 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 -1.08575360e+01 -1.81673004e+01 -1.13354301e+01 | -1.08575360e+01 -1.81673004e+01 -1.13354301e+01 1 1.41410360e+01 1.62793888e+01 -2.08532637e+01 | 1.41410360e+01 1.62793888e+01 -2.08532637e+01 2 2.44677103e+00 -1.32294869e+01 1.58568099e+01 | 2.44677103e+00 -1.32294869e+01 1.58568099e+01 3 -5.73027097e+00 1.51173985e+01 1.63318838e+01 | -5.73027097e+00 1.51173985e+01 1.63318838e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = -8.91079104201 2^p V(r_1,...,r_N) = -8.91079104201 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 -9.00691569e+00 -5.72603737e+00 -3.80530769e+00 | -9.00691569e+00 -5.72603737e+00 -3.80530769e+00 1 6.88692915e+00 5.63914205e+00 -1.17308888e+00 | 6.88692915e+00 5.63914205e+00 -1.17308888e+00 2 3.27427840e+00 -1.86200530e+00 3.68986984e+00 | 3.27427840e+00 -1.86200530e+00 3.68986984e+00 3 -1.15429187e+00 1.94890063e+00 1.28852674e+00 | -1.15429187e+00 1.94890063e+00 1.28852674e+00 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = -8.12887418876 2^p V(r_1,...,r_N) = -8.12887418876 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 -8.40391738e+00 -7.07313017e+00 -3.32065168e+00 | -8.40391738e+00 -7.07313017e+00 -3.32065168e+00 1 6.39741975e+00 8.84370513e+00 -2.65669170e+00 | 6.39741975e+00 8.84370513e+00 -2.65669170e+00 2 7.88213414e+00 -7.15944524e+00 3.66562584e+00 | 7.88213414e+00 -7.15944524e+00 3.66562584e+00 3 -5.87563651e+00 5.38887028e+00 2.31171753e+00 | -5.87563651e+00 5.38887028e+00 2.31171753e+00 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = -4.14640643762 2^p V(r_1,...,r_N) = -4.14640643762 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 -1.02559850e+01 -3.05742233e+01 -1.38652532e+01 | -1.02559850e+01 -3.05742233e+01 -1.38652532e+01 1 2.03665215e+01 1.41971108e+01 -1.33607204e+01 | 2.03665215e+01 1.41971108e+01 -1.33607204e+01 2 2.11561043e+00 -4.56937175e-01 2.01098951e+00 | 2.11561043e+00 -4.56937175e-01 2.01098951e+00 3 -1.22261469e+01 1.68340496e+01 2.52149841e+01 | -1.22261469e+01 1.68340496e+01 2.52149841e+01 ------------------------------------------------------------------------------------------------------------------------ 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=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)) = -10.0226664754 2^p V(r_1,...,r_N) = -10.0226664754 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 -1.26409646e+00 -2.11541572e+00 -8.87683268e-01 | -1.26409646e+00 -2.11541572e+00 -8.87683268e-01 1 1.09899667e+00 1.32443160e+00 -9.16298561e-01 | 1.09899667e+00 1.32443160e+00 -9.16298561e-01 2 4.94888462e-01 -2.48813449e-01 7.61916562e-01 | 4.94888462e-01 -2.48813449e-01 7.61916562e-01 3 -3.29788664e-01 1.03979756e+00 1.04206527e+00 | -3.29788664e-01 1.03979756e+00 1.04206527e+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=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)) = -9.26624821606 2^p V(r_1,...,r_N) = -9.26624821606 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 -1.81188033e+00 -8.80353389e-01 -1.34179505e+00 | -1.81188033e+00 -8.80353389e-01 -1.34179505e+00 1 6.58868200e+00 -1.17347024e+00 -6.60211134e+00 | 6.58868200e+00 -1.17347024e+00 -6.60211134e+00 2 1.39425168e+00 1.49414466e-01 1.21804900e+00 | 1.39425168e+00 1.49414466e-01 1.21804900e+00 3 -6.17105334e+00 1.90440916e+00 6.72585739e+00 | -6.17105334e+00 1.90440916e+00 6.72585739e+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=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)) = -10.0046473742 2^p V(r_1,...,r_N) = -10.0046473742 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 8.67652705e-02 -3.64395732e-01 -2.64911237e-01 | 8.67652705e-02 -3.64395732e-01 -2.64911237e-01 1 1.32129270e+00 4.21075399e-01 -1.22431869e+00 | 1.32129270e+00 4.21075399e-01 -1.22431869e+00 2 9.20377597e-01 -1.24202196e+00 3.27906997e-01 | 9.20377597e-01 -1.24202196e+00 3.27906997e-01 3 -2.32843557e+00 1.18534229e+00 1.16132293e+00 | -2.32843557e+00 1.18534229e+00 1.16132293e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTT (Configuration in file "config-Zr-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)) = 5.91216974172 2^p V(r_1,...,r_N) = 5.91216974172 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 -1.89345957e+01 -1.06174553e+01 -1.66708923e+01 | -1.89345957e+01 -1.06174553e+01 -1.66708923e+01 1 1.57619212e+01 1.96739629e+01 -1.95456852e+01 | 1.57619212e+01 1.96739629e+01 -1.95456852e+01 2 3.06157957e+01 -3.92794740e+01 9.46092019e+00 | 3.06157957e+01 -3.92794740e+01 9.46092019e+00 3 -2.74431212e+01 3.02229663e+01 2.67556572e+01 | -2.74431212e+01 3.02229663e+01 2.67556572e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TTF (Configuration in file "config-Zr-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)) = 2.74321849029 2^p V(r_1,...,r_N) = 2.74321849029 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 -1.61901979e+01 -2.75364263e+01 -1.05815734e+01 | -1.61901979e+01 -2.75364263e+01 -1.05815734e+01 1 2.80064968e+01 1.99790429e+01 -2.41937952e+01 | 2.80064968e+01 1.99790429e+01 -2.41937952e+01 2 1.13190297e+01 -1.26047476e+01 1.53817176e+01 | 1.13190297e+01 -1.26047476e+01 1.53817176e+01 3 -2.31353286e+01 2.01621309e+01 1.93936510e+01 | -2.31353286e+01 2.01621309e+01 1.93936510e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFT (Configuration in file "config-Zr-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)) = 34.9341646401 2^p V(r_1,...,r_N) = 34.9341646401 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 -5.72875669e+01 -4.63979569e+01 -5.07440873e+01 | -5.72875669e+01 -4.63979569e+01 -5.07440873e+01 1 2.23145455e+01 2.79303052e+01 -3.36521917e+01 | 2.23145455e+01 2.79303052e+01 -3.36521917e+01 2 6.84617329e+01 -2.34673292e+01 6.07866070e+01 | 6.84617329e+01 -2.34673292e+01 6.07866070e+01 3 -3.34887115e+01 4.19349809e+01 2.36096721e+01 | -3.34887115e+01 4.19349809e+01 2.36096721e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = TFF (Configuration in file "config-Zr-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)) = -9.49406484919 2^p V(r_1,...,r_N) = -9.49406484919 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 -1.30839016e+01 -5.37042958e+00 -1.10822299e+01 | -1.30839016e+01 -5.37042958e+00 -1.10822299e+01 1 7.33401682e+00 6.78485848e+00 -9.58485176e+00 | 7.33401682e+00 6.78485848e+00 -9.58485176e+00 2 1.33680210e+01 -4.80594078e+00 1.28667854e+01 | 1.33680210e+01 -4.80594078e+00 1.28667854e+01 3 -7.61813622e+00 3.39151188e+00 7.80029625e+00 | -7.61813622e+00 3.39151188e+00 7.80029625e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTT (Configuration in file "config-Zr-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)) = -8.74753256186 2^p V(r_1,...,r_N) = -8.74753256186 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 -6.32496821e+00 -1.11049294e+01 -1.24352728e+01 | -6.32496821e+00 -1.11049294e+01 -1.24352728e+01 1 1.46052747e+00 1.23122942e+01 -9.87651490e+00 | 1.46052747e+00 1.23122942e+01 -9.87651490e+00 2 8.11348346e+00 -1.08054981e+01 1.07552121e+01 | 8.11348346e+00 -1.08054981e+01 1.07552121e+01 3 -3.24904272e+00 9.59813333e+00 1.15565756e+01 | -3.24904272e+00 9.59813333e+00 1.15565756e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FTF (Configuration in file "config-Zr-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)) = 45.7241303721 2^p V(r_1,...,r_N) = 45.7241303721 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 -3.96228328e+01 -7.24400896e+01 -7.58269824e+01 | -3.96228328e+01 -7.24400896e+01 -7.58269824e+01 1 3.06107579e+01 3.61678324e+01 -3.61381912e+01 | 3.06107579e+01 3.61678324e+01 -3.61381912e+01 2 4.28901953e+01 -3.80943649e+01 3.59917969e+01 | 4.28901953e+01 -3.80943649e+01 3.59917969e+01 3 -3.38781204e+01 7.43666221e+01 7.59733767e+01 | -3.38781204e+01 7.43666221e+01 7.59733767e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Zr, PBC = FFT (Configuration in file "config-Zr-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)) = 12.6582833333 2^p V(r_1,...,r_N) = 12.6582833333 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 -3.08852359e+01 -1.67585007e+01 -3.63403718e+01 | -3.08852359e+01 -1.67585007e+01 -3.63403718e+01 1 1.49877564e+01 1.68597943e+01 -6.46681319e+00 | 1.49877564e+01 1.68597943e+01 -6.46681319e+00 2 3.61535236e+01 -3.46825338e+01 2.74068098e+01 | 3.61535236e+01 -3.46825338e+01 2.74068098e+01 3 -2.02560441e+01 3.45812403e+01 1.54003752e+01 | -2.02560441e+01 3.45812403e+01 1.54003752e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = TTT (Configuration in file "config-NiZr-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)) = -10.8216878741 2^p V(r_1,...,r_N) = -10.8216878741 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 -7.99041349e+00 -3.75899327e+00 -7.02633995e+00 | -7.99041349e+00 -3.75899327e+00 -7.02633995e+00 1 2.35754431e+00 3.67931997e+00 -1.91371330e+00 | 2.35754431e+00 3.67931997e+00 -1.91371330e+00 2 1.66136273e+01 -1.11137310e+01 4.25402139e+00 | 1.66136273e+01 -1.11137310e+01 4.25402139e+00 3 -1.09807582e+01 1.11934043e+01 4.68603186e+00 | -1.09807582e+01 1.11934043e+01 4.68603186e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = TTF (Configuration in file "config-NiZr-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)) = -9.90996716321 2^p V(r_1,...,r_N) = -9.90996716321 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 -6.93740716e+00 -6.47700319e+00 -5.01304612e+00 | -6.93740716e+00 -6.47700319e+00 -5.01304612e+00 1 8.09829407e+00 1.33354461e+01 -1.00376795e+01 | 8.09829407e+00 1.33354461e+01 -1.00376795e+01 2 4.33738290e-01 -8.93264890e+00 1.34141114e+01 | 4.33738290e-01 -8.93264890e+00 1.34141114e+01 3 -1.59462521e+00 2.07420603e+00 1.63661414e+00 | -1.59462521e+00 2.07420603e+00 1.63661414e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = TFT (Configuration in file "config-NiZr-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)) = 3.58873438418 2^p V(r_1,...,r_N) = 3.58873438418 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 -3.29082176e+01 -2.60603860e+01 -8.11297628e+00 | -3.29082176e+01 -2.60603860e+01 -8.11297628e+00 1 3.39293847e+01 3.39748586e+01 -1.18182197e+01 | 3.39293847e+01 3.39748586e+01 -1.18182197e+01 2 1.34109630e+01 -2.00184154e+01 1.59121176e+01 | 1.34109630e+01 -2.00184154e+01 1.59121176e+01 3 -1.44321301e+01 1.21039427e+01 4.01907842e+00 | -1.44321301e+01 1.21039427e+01 4.01907842e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = TFF (Configuration in file "config-NiZr-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)) = 0.485472505071 2^p V(r_1,...,r_N) = 0.485472505071 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 -3.89095057e+01 -1.98717362e+01 -2.35908608e+01 | -3.89095057e+01 -1.98717362e+01 -2.35908608e+01 1 1.50361031e+01 2.45292037e+01 -8.64998887e+00 | 1.50361031e+01 2.45292037e+01 -8.64998887e+00 2 2.93776481e+01 -8.56612861e+00 2.41342973e+01 | 2.93776481e+01 -8.56612861e+00 2.41342973e+01 3 -5.50424544e+00 3.90866110e+00 8.10655238e+00 | -5.50424544e+00 3.90866110e+00 8.10655238e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = FTT (Configuration in file "config-NiZr-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)) = -10.8971270008 2^p V(r_1,...,r_N) = -10.8971270008 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 -3.72200728e+00 -3.65369325e+00 -5.22115973e+00 | -3.72200728e+00 -3.65369325e+00 -5.22115973e+00 1 8.97550429e+00 4.50521491e+00 -1.19662092e+01 | 8.97550429e+00 4.50521491e+00 -1.19662092e+01 2 7.15443118e+00 -4.24057937e+00 2.22163757e+00 | 7.15443118e+00 -4.24057937e+00 2.22163757e+00 3 -1.24079282e+01 3.38905770e+00 1.49657314e+01 | -1.24079282e+01 3.38905770e+00 1.49657314e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = FTF (Configuration in file "config-NiZr-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)) = -9.18407166428 2^p V(r_1,...,r_N) = -9.18407166428 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 -9.67268173e-01 -1.13138318e+00 -9.31191464e-02 | -9.67268173e-01 -1.13138318e+00 -9.31191464e-02 1 1.09653710e+01 9.36853788e-01 -1.78684594e+01 | 1.09653710e+01 9.36853788e-01 -1.78684594e+01 2 1.56107893e+00 -2.34156232e+00 1.77050591e+00 | 1.56107893e+00 -2.34156232e+00 1.77050591e+00 3 -1.15591818e+01 2.53609171e+00 1.61910726e+01 | -1.15591818e+01 2.53609171e+00 1.61910726e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Ni Zr, PBC = FFT (Configuration in file "config-NiZr-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)) = -14.2935497188 2^p V(r_1,...,r_N) = -14.2935497188 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 -1.24539564e-01 2.28394560e-01 -9.78600346e-02 | -1.24539564e-01 2.28394560e-01 -9.78600346e-02 1 -2.86318940e-01 -3.79324545e-01 4.67068896e-01 | -2.86318940e-01 -3.79324545e-01 4.67068896e-01 2 5.68711663e-01 -1.33237880e-01 -8.17990934e-02 | 5.68711663e-01 -1.33237880e-01 -8.17990934e-02 3 -1.57853159e-01 2.84167866e-01 -2.87409768e-01 | -1.57853159e-01 2.84167866e-01 -2.87409768e-01 ------------------------------------------------------------------------------------------------------------------------ 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 (2018-12-15 06:33:47) ===