Model Extended KIM ID = === Verification check vc-periodicity-support start (2018-12-15 06:33:06) === !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! 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_OBrienBarrPrice_2018_PtAu__MO_946831081299_000 Supported species : Au Pt random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTT (Configuration in file "config-Au-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)) = 8.44781466027 2^p V(r_1,...,r_N) = 8.44781466027 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 -1.79043691e+01 -4.42154858e+01 -4.70093956e+01 | -1.79043691e+01 -4.42154858e+01 -4.70093956e+01 1 1.17384633e+01 8.06945318e+00 -6.83133764e+00 | 1.17384633e+01 8.06945318e+00 -6.83133764e+00 2 1.62258555e+01 -1.10713736e+01 1.73531230e+01 | 1.62258555e+01 -1.10713736e+01 1.73531230e+01 3 -1.00599497e+01 4.72174062e+01 3.64876101e+01 | -1.00599497e+01 4.72174062e+01 3.64876101e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TTF (Configuration in file "config-Au-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)) = 15.6444812709 2^p V(r_1,...,r_N) = 15.6444812709 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 -2.92012719e+01 -1.86462950e+01 -1.86641384e+01 | -2.92012719e+01 -1.86462950e+01 -1.86641384e+01 1 1.98415396e+01 1.73864813e+01 -2.55194833e+01 | 1.98415396e+01 1.73864813e+01 -2.55194833e+01 2 4.88322201e+01 -5.48883710e+01 3.46430663e+01 | 4.88322201e+01 -5.48883710e+01 3.46430663e+01 3 -3.94724878e+01 5.61481847e+01 9.54055544e+00 | -3.94724878e+01 5.61481847e+01 9.54055544e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFT (Configuration in file "config-Au-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)) = 24.5767639914 2^p V(r_1,...,r_N) = 24.5767639914 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 -3.36174995e+01 -5.13761446e+01 -6.28244322e+01 | -3.36174995e+01 -5.13761446e+01 -6.28244322e+01 1 4.52635976e+01 4.72507765e+01 -2.55277595e+01 | 4.52635976e+01 4.72507765e+01 -2.55277595e+01 2 2.63168696e+01 -3.73126545e+01 4.12781879e+01 | 2.63168696e+01 -3.73126545e+01 4.12781879e+01 3 -3.79629677e+01 4.14380226e+01 4.70740037e+01 | -3.79629677e+01 4.14380226e+01 4.70740037e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = TFF (Configuration in file "config-Au-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)) = 75.7296111451 2^p V(r_1,...,r_N) = 75.7296111451 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 -1.20016174e+02 -8.66831139e+01 -2.01038867e+02 | -1.20016174e+02 -8.66831139e+01 -2.01038867e+02 1 3.82033484e+01 4.99770427e+01 -3.11337112e+01 | 3.82033484e+01 4.99770427e+01 -3.11337112e+01 2 1.47783482e+02 -6.19555713e+01 1.50103307e+02 | 1.47783482e+02 -6.19555713e+01 1.50103307e+02 3 -6.59706568e+01 9.86616425e+01 8.20692706e+01 | -6.59706568e+01 9.86616425e+01 8.20692706e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTT (Configuration in file "config-Au-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)) = 22.889644897 2^p V(r_1,...,r_N) = 22.889644897 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 -4.81896734e+01 -3.28594667e+01 -4.79486442e+01 | -4.81896734e+01 -3.28594667e+01 -4.79486442e+01 1 2.84621450e+01 4.22721383e+01 -3.43886025e+01 | 2.84621450e+01 4.22721383e+01 -3.43886025e+01 2 4.67868475e+01 -4.91788077e+01 4.52269358e+01 | 4.67868475e+01 -4.91788077e+01 4.52269358e+01 3 -2.70593192e+01 3.97661361e+01 3.71103109e+01 | -2.70593192e+01 3.97661361e+01 3.71103109e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FTF (Configuration in file "config-Au-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)) = 7.14583791683 2^p V(r_1,...,r_N) = 7.14583791683 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 -3.65503756e+01 -2.79065434e+01 -1.84705109e+01 | -3.65503756e+01 -2.79065434e+01 -1.84705109e+01 1 2.27219710e+01 2.91668734e+01 -2.36847534e+01 | 2.27219710e+01 2.91668734e+01 -2.36847534e+01 2 2.26366787e+01 -1.15883648e+01 3.51278388e+01 | 2.26366787e+01 -1.15883648e+01 3.51278388e+01 3 -8.80827408e+00 1.03280348e+01 7.02742550e+00 | -8.80827408e+00 1.03280348e+01 7.02742550e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Au, PBC = FFT (Configuration in file "config-Au-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)) = 67.7074254866 2^p V(r_1,...,r_N) = 67.7074254866 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 -4.01572079e+01 -3.56060143e+01 -4.51180579e+01 | -4.01572079e+01 -3.56060143e+01 -4.51180579e+01 1 5.16899914e+01 5.52394196e+01 -4.47325524e+01 | 5.16899914e+01 5.52394196e+01 -4.47325524e+01 2 1.63395142e+02 -1.76992937e+02 6.04667461e+01 | 1.63395142e+02 -1.76992937e+02 6.04667461e+01 3 -1.74927925e+02 1.57359532e+02 2.93838642e+01 | -1.74927925e+02 1.57359532e+02 2.93838642e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTT (Configuration in file "config-Pt-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)) = 4.05031980768 2^p V(r_1,...,r_N) = 4.05031980768 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 -2.51697268e+01 -1.50577236e+01 -2.92503575e+01 | -2.51697268e+01 -1.50577236e+01 -2.92503575e+01 1 1.36743882e+01 2.01476180e+01 -1.57627667e+01 | 1.36743882e+01 2.01476180e+01 -1.57627667e+01 2 3.26408192e+01 -2.58972742e+01 2.93176881e+01 | 3.26408192e+01 -2.58972742e+01 2.93176881e+01 3 -2.11454805e+01 2.08073797e+01 1.56954362e+01 | -2.11454805e+01 2.08073797e+01 1.56954362e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TTF (Configuration in file "config-Pt-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)) = 6.5939274715 2^p V(r_1,...,r_N) = 6.5939274715 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 -2.15398525e+01 -1.67576445e+01 -1.95979401e+01 | -2.15398525e+01 -1.67576445e+01 -1.95979401e+01 1 1.67569513e+01 2.38028415e+01 -2.06500194e+01 | 1.67569513e+01 2.38028415e+01 -2.06500194e+01 2 3.79596498e+01 -3.47825064e+01 2.58638017e+01 | 3.79596498e+01 -3.47825064e+01 2.58638017e+01 3 -3.31767486e+01 2.77373095e+01 1.43841579e+01 | -3.31767486e+01 2.77373095e+01 1.43841579e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFT (Configuration in file "config-Pt-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)) = -5.27283923108 2^p V(r_1,...,r_N) = -5.27283923108 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 -6.31408215e+00 -6.66061079e+00 -5.80679535e+00 | -6.31408215e+00 -6.66061079e+00 -5.80679535e+00 1 9.35462247e+00 1.22197688e+01 -2.21904133e+01 | 9.35462247e+00 1.22197688e+01 -2.21904133e+01 2 9.83774994e+00 -1.91881642e+01 2.20610445e+01 | 9.83774994e+00 -1.91881642e+01 2.20610445e+01 3 -1.28782903e+01 1.36290062e+01 5.93616418e+00 | -1.28782903e+01 1.36290062e+01 5.93616418e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = TFF (Configuration in file "config-Pt-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)) = -3.6263874204 2^p V(r_1,...,r_N) = -3.6263874204 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 -9.36148100e+00 -2.59539785e+01 -2.15620102e+01 | -9.36148100e+00 -2.59539785e+01 -2.15620102e+01 1 9.78130975e+00 8.33011831e+00 -1.10437955e+01 | 9.78130975e+00 8.33011831e+00 -1.10437955e+01 2 6.01372303e+00 -8.76311996e+00 7.90393930e+00 | 6.01372303e+00 -8.76311996e+00 7.90393930e+00 3 -6.43355178e+00 2.63869801e+01 2.47018664e+01 | -6.43355178e+00 2.63869801e+01 2.47018664e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTT (Configuration in file "config-Pt-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)) = -10.8788282972 2^p V(r_1,...,r_N) = -10.8788282972 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 -4.95401189e+00 -4.95213270e+00 -2.81121169e+00 | -4.95401189e+00 -4.95213270e+00 -2.81121169e+00 1 9.24653349e+00 7.16692952e+00 -6.76019387e+00 | 9.24653349e+00 7.16692952e+00 -6.76019387e+00 2 1.24062133e+00 -4.68934183e+00 4.23468711e+00 | 1.24062133e+00 -4.68934183e+00 4.23468711e+00 3 -5.53314293e+00 2.47454501e+00 5.33671846e+00 | -5.53314293e+00 2.47454501e+00 5.33671846e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FTF (Configuration in file "config-Pt-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)) = -6.8371575441 2^p V(r_1,...,r_N) = -6.8371575441 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 -5.76850539e+00 -1.78357803e+01 -1.65498031e+01 | -5.76850539e+00 -1.78357803e+01 -1.65498031e+01 1 8.17090202e+00 6.16035672e+00 -7.75385713e+00 | 8.17090202e+00 6.16035672e+00 -7.75385713e+00 2 7.09801665e+00 -3.93401662e+00 3.35641985e+00 | 7.09801665e+00 -3.93401662e+00 3.35641985e+00 3 -9.50041328e+00 1.56094403e+01 2.09472404e+01 | -9.50041328e+00 1.56094403e+01 2.09472404e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = Pt, PBC = FFT (Configuration in file "config-Pt-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)) = -4.86589917689 2^p V(r_1,...,r_N) = -4.86589917689 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 -1.32451136e+01 -9.53371628e+00 -1.01402689e+01 | -1.32451136e+01 -9.53371628e+00 -1.01402689e+01 1 9.39717194e+00 1.35114255e+01 -1.66231570e+01 | 9.39717194e+00 1.35114255e+01 -1.66231570e+01 2 1.74639322e+01 -1.76435844e+01 1.48405070e+01 | 1.74639322e+01 -1.76435844e+01 1.48405070e+01 3 -1.36159905e+01 1.36658752e+01 1.19229190e+01 | -1.36159905e+01 1.36658752e+01 1.19229190e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TTT (Configuration in file "config-AuPt-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)) = 0.193458627408 2^p V(r_1,...,r_N) = 0.193458627408 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 -1.28577130e+01 -1.27848130e+01 -1.03728266e+01 | -1.28577130e+01 -1.27848130e+01 -1.03728266e+01 1 9.07043750e+00 2.76641693e+01 -2.80175983e+01 | 9.07043750e+00 2.76641693e+01 -2.80175983e+01 2 1.98823552e+01 -2.93267691e+01 2.49385561e+01 | 1.98823552e+01 -2.93267691e+01 2.49385561e+01 3 -1.60950797e+01 1.44474128e+01 1.34518687e+01 | -1.60950797e+01 1.44474128e+01 1.34518687e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TTF (Configuration in file "config-AuPt-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)) = 17.3386035293 2^p V(r_1,...,r_N) = 17.3386035293 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 -6.19619343e+01 -1.81314272e+01 -7.85424392e+01 | -6.19619343e+01 -1.81314272e+01 -7.85424392e+01 1 2.08038306e+01 2.29559760e+01 -8.48575191e+00 | 2.08038306e+01 2.29559760e+01 -8.48575191e+00 2 5.69279216e+01 -3.09200009e+01 7.31265686e+01 | 5.69279216e+01 -3.09200009e+01 7.31265686e+01 3 -1.57698179e+01 2.60954521e+01 1.39016225e+01 | -1.57698179e+01 2.60954521e+01 1.39016225e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TFT (Configuration in file "config-AuPt-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)) = 10.9751587486 2^p V(r_1,...,r_N) = 10.9751587486 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 -3.02852265e+01 -1.24527448e+01 -3.65956450e+01 | -3.02852265e+01 -1.24527448e+01 -3.65956450e+01 1 5.10662940e+00 1.38923684e+01 -1.47481797e+01 | 5.10662940e+00 1.38923684e+01 -1.47481797e+01 2 6.36377966e+01 -4.14838999e+01 2.79066736e+01 | 6.36377966e+01 -4.14838999e+01 2.79066736e+01 3 -3.84591995e+01 4.00442763e+01 2.34371511e+01 | -3.84591995e+01 4.00442763e+01 2.34371511e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = TFF (Configuration in file "config-AuPt-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)) = 52.1181841015 2^p V(r_1,...,r_N) = 52.1181841015 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 -8.57353224e+01 -5.02386120e+01 -7.52274687e+01 | -8.57353224e+01 -5.02386120e+01 -7.52274687e+01 1 2.40945634e+01 9.24334661e+01 -8.78020336e+01 | 2.40945634e+01 9.24334661e+01 -8.78020336e+01 2 1.09529785e+02 -8.59391155e+01 9.46288275e+01 | 1.09529785e+02 -8.59391155e+01 9.46288275e+01 3 -4.78890260e+01 4.37442615e+01 6.84006748e+01 | -4.78890260e+01 4.37442615e+01 6.84006748e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FTT (Configuration in file "config-AuPt-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)) = 8.2812016883 2^p V(r_1,...,r_N) = 8.2812016883 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 -2.60128448e+01 -3.27207355e+01 -3.60420905e+01 | -2.60128448e+01 -3.27207355e+01 -3.60420905e+01 1 1.25654988e+01 1.39013397e+01 -8.67669274e+00 | 1.25654988e+01 1.39013397e+01 -8.67669274e+00 2 4.80108039e+01 -2.20347691e+01 1.21850960e+01 | 4.80108039e+01 -2.20347691e+01 1.21850960e+01 3 -3.45634579e+01 4.08541649e+01 3.25336873e+01 | -3.45634579e+01 4.08541649e+01 3.25336873e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FTF (Configuration in file "config-AuPt-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)) = 21.7668655604 2^p V(r_1,...,r_N) = 21.7668655604 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 -9.01016713e+01 -2.29632529e+01 -6.28649887e+01 | -9.01016713e+01 -2.29632529e+01 -6.28649887e+01 1 3.30287225e+01 5.18160584e+01 -2.50679996e+01 | 3.30287225e+01 5.18160584e+01 -2.50679996e+01 2 6.71623927e+01 -3.94023953e+01 7.69270235e+01 | 6.71623927e+01 -3.94023953e+01 7.69270235e+01 3 -1.00894438e+01 1.05495898e+01 1.10059648e+01 | -1.00894438e+01 1.05495898e+01 1.10059648e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = Au Pt, PBC = FFT (Configuration in file "config-AuPt-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)) = 48.178846992 2^p V(r_1,...,r_N) = 48.178846992 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 -5.01568803e+01 -3.72157444e+01 -4.76553374e+01 | -5.01568803e+01 -3.72157444e+01 -4.76553374e+01 1 4.21821675e+01 3.57750957e+01 -2.56786200e+01 | 4.21821675e+01 3.57750957e+01 -2.56786200e+01 2 1.38503274e+02 -1.27353857e+02 2.59786505e+01 | 1.38503274e+02 -1.27353857e+02 2.59786505e+01 3 -1.30528561e+02 1.28794506e+02 4.73553069e+01 | -1.30528561e+02 1.28794506e+02 4.73553069e+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 06:33:17) ===