!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!! !!!!! !!!!! VERIFICATION CHECK: vc-periodicity-support !!!!! !!!!! !!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!! Description: Check that the model supports periodic boundary conditions correctly. If the simulation box is increased by an integer factor along a periodic direction, the total energy must multiply by that factor and the forces on atoms that are periodic copies of each other must be the same. The check is performed for a randomly distorted non-periodic face-centered cubic (FCC) cube base structure. Separate configurations are tested for each species supported by the model, as well as one containing a random distribution of all species. For each configuration, all possible combinations of periodic boundary conditions are tested: TFF, FTF, FFT, TTF, TFT, TTF, TTT (where 'T' indicates periodicity along a direction, and 'F' indicates no periodicity). The verification check passes if the energy of all configurations that the model is able to compute support all periodic boundary conditions correctly. Configurations used for testing are provided as auxiliary files. Author: Ellad Tadmor ------------------------------------------------------------------------------------------------------------------------ Results for KIM Model : Sim_LAMMPS_AIREBO_LJ_StuartTuteinHarrison_2000_CH__SM_069621990420_000 Supported species : C H random seed = 13 lattice constant (orig) = 3.000 perturbation amplitude = 0.300 number unit cells per side = 1 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTT (Configuration in file "config-C-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)) = 1056.3755704503287 2^p V(r_1,...,r_N) = 1056.375570450353 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 1.12232558e+02 -1.58215716e+02 9.31693176e+00 | 1.12234728e+02 -1.58214506e+02 9.31653259e+00 ERR 1 -1.22198886e+02 9.54714678e+01 -1.41726952e+02 | -1.22201056e+02 9.54702572e+01 -1.41726553e+02 ERR 2 -4.21319682e+01 -3.97918621e+01 4.45279291e+01 | -4.21274060e+01 -3.98071430e+01 4.45465466e+01 ERR 3 5.21014479e+01 1.02527517e+02 8.78714141e+01 | 5.20937337e+01 1.02551391e+02 8.78634733e+01 ERR 4 1.12232558e+02 -1.58215716e+02 9.31693176e+00 | 1.12234728e+02 -1.58214506e+02 9.31653259e+00 ERR 5 -1.22198886e+02 9.54714678e+01 -1.41726952e+02 | -1.22201056e+02 9.54702572e+01 -1.41726553e+02 ERR 6 -4.21183996e+01 -3.98075048e+01 4.45331319e+01 | -4.21274060e+01 -3.98071430e+01 4.45465466e+01 ERR 7 5.20878794e+01 1.02543159e+02 8.78662113e+01 | 5.20937337e+01 1.02551391e+02 8.78634733e+01 ERR 8 1.12233202e+02 -1.58215357e+02 9.31681332e+00 | 1.12234728e+02 -1.58214506e+02 9.31653259e+00 ERR 9 -1.22202682e+02 9.54797024e+01 -1.41716157e+02 | -1.22201056e+02 9.54702572e+01 -1.41726553e+02 ERR 10 -4.21332603e+01 -3.98153750e+01 4.45492846e+01 | -4.21274060e+01 -3.98071430e+01 4.45465466e+01 ERR 11 5.20995880e+01 1.02559623e+02 8.78607353e+01 | 5.20937337e+01 1.02551391e+02 8.78634733e+01 ERR 12 1.12233202e+02 -1.58215357e+02 9.31681332e+00 | 1.12234728e+02 -1.58214506e+02 9.31653259e+00 ERR 13 -1.22202682e+02 9.54797024e+01 -1.41716157e+02 | -1.22201056e+02 9.54702572e+01 -1.41726553e+02 ERR 14 -4.21196917e+01 -3.98310176e+01 4.45544874e+01 | -4.21274060e+01 -3.98071430e+01 4.45465466e+01 ERR 15 5.20860195e+01 1.02575266e+02 8.78555325e+01 | 5.20937337e+01 1.02551391e+02 8.78634733e+01 ERR 16 1.12236576e+02 -1.58213475e+02 9.31619265e+00 | 1.12234728e+02 -1.58214506e+02 9.31653259e+00 ERR 17 -1.22202904e+02 9.54692262e+01 -1.41726213e+02 | -1.22201056e+02 9.54702572e+01 -1.41726553e+02 ERR 18 -4.21314879e+01 -3.97824959e+01 4.45518840e+01 | -4.21274060e+01 -3.98071430e+01 4.45465466e+01 ERR 19 5.20946637e+01 1.02535338e+02 8.78688127e+01 | 5.20937337e+01 1.02551391e+02 8.78634733e+01 ERR 20 1.12236254e+02 -1.58213654e+02 9.31625187e+00 | 1.12234728e+02 -1.58214506e+02 9.31653259e+00 ERR 21 -1.22202582e+02 9.54694058e+01 -1.41726272e+02 | -1.22201056e+02 9.54702572e+01 -1.41726553e+02 ERR 22 -4.21314879e+01 -3.97824959e+01 4.45518840e+01 | -4.21274060e+01 -3.98071430e+01 4.45465466e+01 ERR 23 5.20946637e+01 1.02535338e+02 8.78688127e+01 | 5.20937337e+01 1.02551391e+02 8.78634733e+01 ERR 24 1.12236576e+02 -1.58213475e+02 9.31619265e+00 | 1.12234728e+02 -1.58214506e+02 9.31653259e+00 ERR 25 -1.22199752e+02 9.54606325e+01 -1.41736889e+02 | -1.22201056e+02 9.54702572e+01 -1.41726553e+02 ERR 26 -4.21332603e+01 -3.98153750e+01 4.45492846e+01 | -4.21274060e+01 -3.98071430e+01 4.45465466e+01 ERR 27 5.20995880e+01 1.02559623e+02 8.78607353e+01 | 5.20937337e+01 1.02551391e+02 8.78634733e+01 ERR 28 1.12236898e+02 -1.58213295e+02 9.31613343e+00 | 1.12234728e+02 -1.58214506e+02 9.31653259e+00 ERR 29 -1.22200074e+02 9.54604529e+01 -1.41736830e+02 | -1.22201056e+02 9.54702572e+01 -1.41726553e+02 ERR 30 -4.21196917e+01 -3.98310176e+01 4.45544874e+01 | -4.21274060e+01 -3.98071430e+01 4.45465466e+01 ERR 31 5.20860195e+01 1.02575266e+02 8.78555325e+01 | 5.20937337e+01 1.02551391e+02 8.78634733e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TTF (Configuration in file "config-C-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)) = 221.65534719002858 2^p V(r_1,...,r_N) = 221.6553471900274 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 -8.95457124e+01 -7.51152646e+01 -9.52019045e+01 | -8.95346488e+01 -7.51156991e+01 -9.51917535e+01 ERR 1 7.02908535e+01 4.17617883e+01 -9.33188269e+01 | 7.02913083e+01 4.17610282e+01 -9.33187449e+01 ERR 2 3.36356122e+01 1.51983542e+01 9.56016608e+01 | 3.36247171e+01 1.51985071e+01 9.55915402e+01 ERR 3 -1.43813766e+01 1.81561637e+01 9.29189582e+01 | -1.43813766e+01 1.81561637e+01 9.29189582e+01 4 -8.95235851e+01 -7.51161336e+01 -9.51816026e+01 | -8.95346488e+01 -7.51156991e+01 -9.51917535e+01 ERR 5 7.02917630e+01 4.17602682e+01 -9.33186629e+01 | 7.02913083e+01 4.17610282e+01 -9.33187449e+01 ERR 6 3.36138219e+01 1.51986599e+01 9.55814197e+01 | 3.36247171e+01 1.51985071e+01 9.55915402e+01 ERR 7 -1.43813766e+01 1.81561637e+01 9.29189582e+01 | -1.43813766e+01 1.81561637e+01 9.29189582e+01 8 -8.95450892e+01 -7.51163063e+01 -9.52017921e+01 | -8.95346488e+01 -7.51156991e+01 -9.51917535e+01 ERR 9 7.02914768e+01 4.17607466e+01 -9.33187145e+01 | 7.02913083e+01 4.17610282e+01 -9.33187449e+01 ERR 10 3.36356122e+01 1.51983542e+01 9.56016608e+01 | 3.36247171e+01 1.51985071e+01 9.55915402e+01 ERR 11 -1.43813766e+01 1.81561637e+01 9.29189582e+01 | -1.43813766e+01 1.81561637e+01 9.29189582e+01 12 -8.95242083e+01 -7.51150919e+01 -9.51817150e+01 | -8.95346488e+01 -7.51156991e+01 -9.51917535e+01 ERR 13 7.02911397e+01 4.17613099e+01 -9.33187753e+01 | 7.02913083e+01 4.17610282e+01 -9.33187449e+01 ERR 14 3.36138219e+01 1.51986599e+01 9.55814197e+01 | 3.36247171e+01 1.51985071e+01 9.55915402e+01 ERR 15 -1.43813766e+01 1.81561637e+01 9.29189582e+01 | -1.43813766e+01 1.81561637e+01 9.29189582e+01 ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFT (Configuration in file "config-C-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)) = 346.0875047490692 2^p V(r_1,...,r_N) = 346.0875047490694 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 7.30864515e+01 -1.15395174e+02 3.73941926e+01 | 7.30894500e+01 -1.15393166e+02 3.73941203e+01 ERR 1 -3.36095500e+01 1.46130067e+02 4.39425639e+01 | -3.36171904e+01 1.46127780e+02 4.39382280e+01 ERR 2 -1.24508950e+01 -1.21085871e+02 -6.31078445e+01 | -1.24508950e+01 -1.21085871e+02 -6.31078445e+01 3 -2.70167227e+01 9.03515363e+01 -1.82200957e+01 | -2.70213646e+01 9.03512568e+01 -1.82245039e+01 ERR 4 7.30924484e+01 -1.15391158e+02 3.73940481e+01 | 7.30894500e+01 -1.15393166e+02 3.73941203e+01 ERR 5 -3.36248308e+01 1.46125493e+02 4.39338921e+01 | -3.36171904e+01 1.46127780e+02 4.39382280e+01 ERR 6 -1.24508950e+01 -1.21085871e+02 -6.31078445e+01 | -1.24508950e+01 -1.21085871e+02 -6.31078445e+01 7 -2.70260065e+01 9.03509773e+01 -1.82289121e+01 | -2.70213646e+01 9.03512568e+01 -1.82245039e+01 ERR 8 7.30864515e+01 -1.15395174e+02 3.73941926e+01 | 7.30894500e+01 -1.15393166e+02 3.73941203e+01 ERR 9 -3.36095500e+01 1.46130067e+02 4.39425639e+01 | -3.36171904e+01 1.46127780e+02 4.39382280e+01 ERR 10 -1.24508950e+01 -1.21085871e+02 -6.31078445e+01 | -1.24508950e+01 -1.21085871e+02 -6.31078445e+01 11 -2.70167227e+01 9.03515363e+01 -1.82200957e+01 | -2.70213646e+01 9.03512568e+01 -1.82245039e+01 ERR 12 7.30924484e+01 -1.15391158e+02 3.73940481e+01 | 7.30894500e+01 -1.15393166e+02 3.73941203e+01 ERR 13 -3.36248308e+01 1.46125493e+02 4.39338921e+01 | -3.36171904e+01 1.46127780e+02 4.39382280e+01 ERR 14 -1.24508950e+01 -1.21085871e+02 -6.31078445e+01 | -1.24508950e+01 -1.21085871e+02 -6.31078445e+01 15 -2.70260065e+01 9.03509773e+01 -1.82289121e+01 | -2.70213646e+01 9.03512568e+01 -1.82245039e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = TFF (Configuration in file "config-C-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)) = 0.11337568477832555 2^p V(r_1,...,r_N) = 0.11337568477830998 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 -6.56065142e+01 -4.87160840e+01 -1.20538908e+02 | -6.56065142e+01 -4.87160840e+01 -1.20538908e+02 1 -3.43915731e+01 1.91247266e+01 -4.23697584e+01 | -3.43834320e+01 1.91257766e+01 -4.23608438e+01 ERR 2 7.02008230e+01 -1.62755873e+01 8.91567954e+01 | 7.02008230e+01 -1.62755873e+01 8.91567954e+01 3 2.97809820e+01 4.58648447e+01 7.37340415e+01 | 2.97891231e+01 4.58658947e+01 7.37429561e+01 ERR 4 -6.56065142e+01 -4.87160840e+01 -1.20538908e+02 | -6.56065142e+01 -4.87160840e+01 -1.20538908e+02 5 -3.43752909e+01 1.91268266e+01 -4.23519291e+01 | -3.43834320e+01 1.91257766e+01 -4.23608438e+01 ERR 6 7.02008230e+01 -1.62755873e+01 8.91567954e+01 | 7.02008230e+01 -1.62755873e+01 8.91567954e+01 7 2.97972643e+01 4.58669447e+01 7.37518707e+01 | 2.97891231e+01 4.58658947e+01 7.37429561e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTT (Configuration in file "config-C-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)) = 471.88543997206284 2^p V(r_1,...,r_N) = 471.88543997205915 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 -1.84750579e+02 -1.41102834e+02 -2.53821365e+01 | -1.84750498e+02 -1.41106795e+02 -2.53681094e+01 ERR 1 1.59836721e+02 2.01557819e+02 -6.28044687e+01 | 1.59836721e+02 2.01557819e+02 -6.28044687e+01 2 1.52687670e+02 -8.82862735e+01 3.32497633e+01 | 1.52687670e+02 -8.82862735e+01 3.32497633e+01 3 -1.27773540e+02 2.78179192e+01 5.49265651e+01 | -1.27773893e+02 2.78352493e+01 5.49228149e+01 ERR 4 -1.84750579e+02 -1.41102834e+02 -2.53821365e+01 | -1.84750498e+02 -1.41106795e+02 -2.53681094e+01 ERR 5 1.59836721e+02 2.01557819e+02 -6.28044687e+01 | 1.59836721e+02 2.01557819e+02 -6.28044687e+01 6 1.52687670e+02 -8.82862735e+01 3.32497633e+01 | 1.52687670e+02 -8.82862735e+01 3.32497633e+01 7 -1.27773540e+02 2.78179192e+01 5.49265651e+01 | -1.27773893e+02 2.78352493e+01 5.49228149e+01 ERR 8 -1.84750418e+02 -1.41110756e+02 -2.53540823e+01 | -1.84750498e+02 -1.41106795e+02 -2.53681094e+01 ERR 9 1.59836721e+02 2.01557819e+02 -6.28044687e+01 | 1.59836721e+02 2.01557819e+02 -6.28044687e+01 10 1.52687670e+02 -8.82862735e+01 3.32497633e+01 | 1.52687670e+02 -8.82862735e+01 3.32497633e+01 11 -1.27774245e+02 2.78525795e+01 5.49190646e+01 | -1.27773893e+02 2.78352493e+01 5.49228149e+01 ERR 12 -1.84750418e+02 -1.41110756e+02 -2.53540823e+01 | -1.84750498e+02 -1.41106795e+02 -2.53681094e+01 ERR 13 1.59836721e+02 2.01557819e+02 -6.28044687e+01 | 1.59836721e+02 2.01557819e+02 -6.28044687e+01 14 1.52687670e+02 -8.82862735e+01 3.32497633e+01 | 1.52687670e+02 -8.82862735e+01 3.32497633e+01 15 -1.27774245e+02 2.78525795e+01 5.49190646e+01 | -1.27773893e+02 2.78352493e+01 5.49228149e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FTF (Configuration in file "config-C-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)) = 163.02902546958416 2^p V(r_1,...,r_N) = 163.0290254695838 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 -7.92757574e+01 -7.22819464e+01 -1.22373059e+02 | -7.92757574e+01 -7.22819464e+01 -1.22373059e+02 1 1.32655025e+02 2.80196771e+01 -1.15409297e+02 | 1.32655025e+02 2.80196771e+01 -1.15409297e+02 2 6.46527015e+01 -2.42169041e+01 7.69487761e+01 | 6.46527015e+01 -2.42169041e+01 7.69487761e+01 3 -1.18031969e+02 6.84791734e+01 1.60833580e+02 | -1.18031969e+02 6.84791734e+01 1.60833580e+02 4 -7.92757574e+01 -7.22819464e+01 -1.22373059e+02 | -7.92757574e+01 -7.22819464e+01 -1.22373059e+02 5 1.32655025e+02 2.80196771e+01 -1.15409297e+02 | 1.32655025e+02 2.80196771e+01 -1.15409297e+02 6 6.46527015e+01 -2.42169041e+01 7.69487761e+01 | 6.46527015e+01 -2.42169041e+01 7.69487761e+01 7 -1.18031969e+02 6.84791734e+01 1.60833580e+02 | -1.18031969e+02 6.84791734e+01 1.60833580e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = C, PBC = FFT (Configuration in file "config-C-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)) = 360.33743616080494 2^p V(r_1,...,r_N) = 360.33743616080613 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 -1.44155038e+02 -1.74445226e+02 -9.38138126e+01 | -1.44155038e+02 -1.74445226e+02 -9.38138126e+01 1 1.25104882e+02 2.40819103e+02 -1.58452178e+02 | 1.25104882e+02 2.40819103e+02 -1.58452178e+02 2 3.76639767e+02 -3.07867845e+02 1.28154432e+02 | 3.76639767e+02 -3.07867845e+02 1.28154432e+02 3 -3.57589611e+02 2.41493968e+02 1.24111558e+02 | -3.57589611e+02 2.41493968e+02 1.24111558e+02 4 -1.44155038e+02 -1.74445226e+02 -9.38138126e+01 | -1.44155038e+02 -1.74445226e+02 -9.38138126e+01 5 1.25104882e+02 2.40819103e+02 -1.58452178e+02 | 1.25104882e+02 2.40819103e+02 -1.58452178e+02 6 3.76639767e+02 -3.07867845e+02 1.28154432e+02 | 3.76639767e+02 -3.07867845e+02 1.28154432e+02 7 -3.57589611e+02 2.41493968e+02 1.24111558e+02 | -3.57589611e+02 2.41493968e+02 1.24111558e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTT (Configuration in file "config-H-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)) = 411.38929021669503 2^p V(r_1,...,r_N) = 411.38929021669617 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 -7.40474271e+01 -3.23220793e+01 3.78803429e+01 | -7.40474271e+01 -3.23220793e+01 3.78803429e+01 1 4.24332957e+01 6.49139428e+01 -1.58118644e+01 | 4.24332957e+01 6.49139428e+01 -1.58118644e+01 2 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 | 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 3 1.51982394e+00 -1.63538126e+01 8.36389728e+00 | 1.51982394e+00 -1.63538126e+01 8.36389728e+00 4 -7.40474271e+01 -3.23220793e+01 3.78803429e+01 | -7.40474271e+01 -3.23220793e+01 3.78803429e+01 5 4.24332957e+01 6.49139428e+01 -1.58118644e+01 | 4.24332957e+01 6.49139428e+01 -1.58118644e+01 6 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 | 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 7 1.51982394e+00 -1.63538126e+01 8.36389728e+00 | 1.51982394e+00 -1.63538126e+01 8.36389728e+00 8 -7.40474271e+01 -3.23220793e+01 3.78803429e+01 | -7.40474271e+01 -3.23220793e+01 3.78803429e+01 9 4.24332957e+01 6.49139428e+01 -1.58118644e+01 | 4.24332957e+01 6.49139428e+01 -1.58118644e+01 10 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 | 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 11 1.51982394e+00 -1.63538126e+01 8.36389728e+00 | 1.51982394e+00 -1.63538126e+01 8.36389728e+00 12 -7.40474271e+01 -3.23220793e+01 3.78803429e+01 | -7.40474271e+01 -3.23220793e+01 3.78803429e+01 13 4.24332957e+01 6.49139428e+01 -1.58118644e+01 | 4.24332957e+01 6.49139428e+01 -1.58118644e+01 14 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 | 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 15 1.51982394e+00 -1.63538126e+01 8.36389728e+00 | 1.51982394e+00 -1.63538126e+01 8.36389728e+00 16 -7.40474271e+01 -3.23220793e+01 3.78803429e+01 | -7.40474271e+01 -3.23220793e+01 3.78803429e+01 17 4.24332957e+01 6.49139428e+01 -1.58118644e+01 | 4.24332957e+01 6.49139428e+01 -1.58118644e+01 18 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 | 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 19 1.51982394e+00 -1.63538126e+01 8.36389728e+00 | 1.51982394e+00 -1.63538126e+01 8.36389728e+00 20 -7.40474271e+01 -3.23220793e+01 3.78803429e+01 | -7.40474271e+01 -3.23220793e+01 3.78803429e+01 21 4.24332957e+01 6.49139428e+01 -1.58118644e+01 | 4.24332957e+01 6.49139428e+01 -1.58118644e+01 22 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 | 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 23 1.51982394e+00 -1.63538126e+01 8.36389728e+00 | 1.51982394e+00 -1.63538126e+01 8.36389728e+00 24 -7.40474271e+01 -3.23220793e+01 3.78803429e+01 | -7.40474271e+01 -3.23220793e+01 3.78803429e+01 25 4.24332957e+01 6.49139428e+01 -1.58118644e+01 | 4.24332957e+01 6.49139428e+01 -1.58118644e+01 26 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 | 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 27 1.51982394e+00 -1.63538126e+01 8.36389728e+00 | 1.51982394e+00 -1.63538126e+01 8.36389728e+00 28 -7.40474271e+01 -3.23220793e+01 3.78803429e+01 | -7.40474271e+01 -3.23220793e+01 3.78803429e+01 29 4.24332957e+01 6.49139428e+01 -1.58118644e+01 | 4.24332957e+01 6.49139428e+01 -1.58118644e+01 30 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 | 3.00943074e+01 -1.62380509e+01 -3.04323758e+01 31 1.51982394e+00 -1.63538126e+01 8.36389728e+00 | 1.51982394e+00 -1.63538126e+01 8.36389728e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TTF (Configuration in file "config-H-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)) = 188.52806894317462 2^p V(r_1,...,r_N) = 188.52806894314142 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 -1.00549967e+02 -6.38009342e+01 -2.04245896e+02 | -1.00549967e+02 -6.38009342e+01 -2.04245896e+02 1 3.57405780e+01 5.52547296e+01 -1.83167307e+02 | 3.57405780e+01 5.52547296e+01 -1.83167307e+02 2 3.66377038e+01 -8.89505706e+01 1.71488335e+02 | 3.66377038e+01 -8.89505706e+01 1.71488335e+02 3 2.81716848e+01 9.74967752e+01 2.15924869e+02 | 2.81716848e+01 9.74967752e+01 2.15924869e+02 4 -1.00549967e+02 -6.38009342e+01 -2.04245896e+02 | -1.00549967e+02 -6.38009342e+01 -2.04245896e+02 5 3.57405780e+01 5.52547296e+01 -1.83167307e+02 | 3.57405780e+01 5.52547296e+01 -1.83167307e+02 6 3.66377038e+01 -8.89505706e+01 1.71488335e+02 | 3.66377038e+01 -8.89505706e+01 1.71488335e+02 7 2.81716848e+01 9.74967752e+01 2.15924869e+02 | 2.81716848e+01 9.74967752e+01 2.15924869e+02 8 -1.00549967e+02 -6.38009342e+01 -2.04245896e+02 | -1.00549967e+02 -6.38009342e+01 -2.04245896e+02 9 3.57405780e+01 5.52547296e+01 -1.83167307e+02 | 3.57405780e+01 5.52547296e+01 -1.83167307e+02 10 3.66377038e+01 -8.89505706e+01 1.71488335e+02 | 3.66377038e+01 -8.89505706e+01 1.71488335e+02 11 2.81716848e+01 9.74967752e+01 2.15924869e+02 | 2.81716848e+01 9.74967752e+01 2.15924869e+02 12 -1.00549967e+02 -6.38009342e+01 -2.04245896e+02 | -1.00549967e+02 -6.38009342e+01 -2.04245896e+02 13 3.57405780e+01 5.52547296e+01 -1.83167307e+02 | 3.57405780e+01 5.52547296e+01 -1.83167307e+02 14 3.66377038e+01 -8.89505706e+01 1.71488335e+02 | 3.66377038e+01 -8.89505706e+01 1.71488335e+02 15 2.81716848e+01 9.74967752e+01 2.15924869e+02 | 2.81716848e+01 9.74967752e+01 2.15924869e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFT (Configuration in file "config-H-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)) = 147.34330099995836 2^p V(r_1,...,r_N) = 147.34330099995867 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 -9.14988823e+01 3.35736087e+01 2.05705694e+01 | -9.14988823e+01 3.35736087e+01 2.05705694e+01 1 1.22910306e+02 -7.66858755e+01 4.07512751e+01 | 1.22910306e+02 -7.66858755e+01 4.07512751e+01 2 7.27503598e+01 3.85228660e+01 -3.74020226e+01 | 7.27503598e+01 3.85228660e+01 -3.74020226e+01 3 -1.04161784e+02 4.58940089e+00 -2.39198219e+01 | -1.04161784e+02 4.58940089e+00 -2.39198219e+01 4 -9.14988823e+01 3.35736087e+01 2.05705694e+01 | -9.14988823e+01 3.35736087e+01 2.05705694e+01 5 1.22910306e+02 -7.66858755e+01 4.07512751e+01 | 1.22910306e+02 -7.66858755e+01 4.07512751e+01 6 7.27503598e+01 3.85228660e+01 -3.74020226e+01 | 7.27503598e+01 3.85228660e+01 -3.74020226e+01 7 -1.04161784e+02 4.58940089e+00 -2.39198219e+01 | -1.04161784e+02 4.58940089e+00 -2.39198219e+01 8 -9.14988823e+01 3.35736087e+01 2.05705694e+01 | -9.14988823e+01 3.35736087e+01 2.05705694e+01 9 1.22910306e+02 -7.66858755e+01 4.07512751e+01 | 1.22910306e+02 -7.66858755e+01 4.07512751e+01 10 7.27503598e+01 3.85228660e+01 -3.74020226e+01 | 7.27503598e+01 3.85228660e+01 -3.74020226e+01 11 -1.04161784e+02 4.58940089e+00 -2.39198219e+01 | -1.04161784e+02 4.58940089e+00 -2.39198219e+01 12 -9.14988823e+01 3.35736087e+01 2.05705694e+01 | -9.14988823e+01 3.35736087e+01 2.05705694e+01 13 1.22910306e+02 -7.66858755e+01 4.07512751e+01 | 1.22910306e+02 -7.66858755e+01 4.07512751e+01 14 7.27503598e+01 3.85228660e+01 -3.74020226e+01 | 7.27503598e+01 3.85228660e+01 -3.74020226e+01 15 -1.04161784e+02 4.58940089e+00 -2.39198219e+01 | -1.04161784e+02 4.58940089e+00 -2.39198219e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = TFF (Configuration in file "config-H-TFF.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=1 periodic directions, which means an increase by a factor n=2^1=2 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = -2.61180645146119 2^p V(r_1,...,r_N) = -2.611806451461096 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 -7.16668938e-01 1.47684954e-01 7.91788948e-01 | -7.16668938e-01 1.47684954e-01 7.91788948e-01 1 -3.58189182e-01 -2.40606658e-01 1.08472866e+00 | -3.58189182e-01 -2.40606658e-01 1.08472866e+00 2 9.04469226e-01 7.58053117e-01 -7.83573193e-01 | 9.04469226e-01 7.58053117e-01 -7.83573193e-01 3 1.70388894e-01 -6.65131413e-01 -1.09294442e+00 | 1.70388894e-01 -6.65131413e-01 -1.09294442e+00 4 -7.16668938e-01 1.47684954e-01 7.91788948e-01 | -7.16668938e-01 1.47684954e-01 7.91788948e-01 5 -3.58189182e-01 -2.40606658e-01 1.08472866e+00 | -3.58189182e-01 -2.40606658e-01 1.08472866e+00 6 9.04469226e-01 7.58053117e-01 -7.83573193e-01 | 9.04469226e-01 7.58053117e-01 -7.83573193e-01 7 1.70388894e-01 -6.65131413e-01 -1.09294442e+00 | 1.70388894e-01 -6.65131413e-01 -1.09294442e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTT (Configuration in file "config-H-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)) = 127.2540385720084 2^p V(r_1,...,r_N) = 127.25403857201104 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 8.29681939e+01 3.16381816e+01 -2.99903370e+01 | 8.29681939e+01 3.16381816e+01 -2.99903370e+01 1 -2.72742444e+01 -6.77524258e+01 -1.23479438e+01 | -2.72742444e+01 -6.77524258e+01 -1.23479438e+01 2 -4.22376133e+01 4.23112261e+01 4.59506817e+01 | -4.22376133e+01 4.23112261e+01 4.59506817e+01 3 -1.34563361e+01 -6.19698202e+00 -3.61240099e+00 | -1.34563361e+01 -6.19698202e+00 -3.61240099e+00 4 8.29681939e+01 3.16381816e+01 -2.99903370e+01 | 8.29681939e+01 3.16381816e+01 -2.99903370e+01 5 -2.72742444e+01 -6.77524258e+01 -1.23479438e+01 | -2.72742444e+01 -6.77524258e+01 -1.23479438e+01 6 -4.22376133e+01 4.23112261e+01 4.59506817e+01 | -4.22376133e+01 4.23112261e+01 4.59506817e+01 7 -1.34563361e+01 -6.19698202e+00 -3.61240099e+00 | -1.34563361e+01 -6.19698202e+00 -3.61240099e+00 8 8.29681939e+01 3.16381816e+01 -2.99903370e+01 | 8.29681939e+01 3.16381816e+01 -2.99903370e+01 9 -2.72742444e+01 -6.77524258e+01 -1.23479438e+01 | -2.72742444e+01 -6.77524258e+01 -1.23479438e+01 10 -4.22376133e+01 4.23112261e+01 4.59506817e+01 | -4.22376133e+01 4.23112261e+01 4.59506817e+01 11 -1.34563361e+01 -6.19698202e+00 -3.61240099e+00 | -1.34563361e+01 -6.19698202e+00 -3.61240099e+00 12 8.29681939e+01 3.16381816e+01 -2.99903370e+01 | 8.29681939e+01 3.16381816e+01 -2.99903370e+01 13 -2.72742444e+01 -6.77524258e+01 -1.23479438e+01 | -2.72742444e+01 -6.77524258e+01 -1.23479438e+01 14 -4.22376133e+01 4.23112261e+01 4.59506817e+01 | -4.22376133e+01 4.23112261e+01 4.59506817e+01 15 -1.34563361e+01 -6.19698202e+00 -3.61240099e+00 | -1.34563361e+01 -6.19698202e+00 -3.61240099e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FTF (Configuration in file "config-H-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)) = 21.027483140480236 2^p V(r_1,...,r_N) = 21.027483140491334 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 -2.39259829e+02 -7.16532160e+01 -8.53171867e+01 | -2.39259829e+02 -7.16532160e+01 -8.53171867e+01 1 2.71666139e+02 4.21837745e+00 -1.27977845e+02 | 2.71666139e+02 4.21837745e+00 -1.27977845e+02 2 1.32452465e+02 1.08597557e+02 9.41412769e+01 | 1.32452465e+02 1.08597557e+02 9.41412769e+01 3 -1.64858776e+02 -4.11627185e+01 1.19153755e+02 | -1.64858776e+02 -4.11627185e+01 1.19153755e+02 4 -2.39259829e+02 -7.16532160e+01 -8.53171867e+01 | -2.39259829e+02 -7.16532160e+01 -8.53171867e+01 5 2.71666139e+02 4.21837745e+00 -1.27977845e+02 | 2.71666139e+02 4.21837745e+00 -1.27977845e+02 6 1.32452465e+02 1.08597557e+02 9.41412769e+01 | 1.32452465e+02 1.08597557e+02 9.41412769e+01 7 -1.64858776e+02 -4.11627185e+01 1.19153755e+02 | -1.64858776e+02 -4.11627185e+01 1.19153755e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MONOATOMIC STRUCTURE -- Species = H, PBC = FFT (Configuration in file "config-H-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)) = 20.101041355187792 2^p V(r_1,...,r_N) = 20.101041355187764 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 7.23224123e+01 -3.04317350e+01 1.19942401e+02 | 7.23224123e+01 -3.04317350e+01 1.19942401e+02 1 9.39213507e+00 1.18131042e+01 5.93220439e+00 | 9.39213507e+00 1.18131042e+01 5.93220439e+00 2 -7.78709182e+01 6.96892153e+00 -1.19779100e+02 | -7.78709182e+01 6.96892153e+00 -1.19779100e+02 3 -3.84362917e+00 1.16497092e+01 -6.09550532e+00 | -3.84362917e+00 1.16497092e+01 -6.09550532e+00 4 7.23224123e+01 -3.04317350e+01 1.19942401e+02 | 7.23224123e+01 -3.04317350e+01 1.19942401e+02 5 9.39213507e+00 1.18131042e+01 5.93220439e+00 | 9.39213507e+00 1.18131042e+01 5.93220439e+00 6 -7.78709182e+01 6.96892153e+00 -1.19779100e+02 | -7.78709182e+01 6.96892153e+00 -1.19779100e+02 7 -3.84362917e+00 1.16497092e+01 -6.09550532e+00 | -3.84362917e+00 1.16497092e+01 -6.09550532e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = TTT (Configuration in file "config-CH-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)) = 329.73947897722076 2^p V(r_1,...,r_N) = 329.73947897722354 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 3.41871307e+01 -6.65373420e+01 6.05151767e+01 | 3.41894322e+01 -6.65213633e+01 6.05318104e+01 ERR 1 1.95786656e+01 2.66541701e+01 7.84526772e-01 | 1.95786656e+01 2.66541701e+01 7.84526772e-01 2 -6.51200285e+01 -5.60590515e+01 -1.06136022e+02 | -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 ERR 3 1.13501040e+01 9.59099176e+01 4.48030051e+01 | 1.13530263e+01 9.59246566e+01 4.48198137e+01 ERR 4 3.41871307e+01 -6.65373420e+01 6.05151767e+01 | 3.41894322e+01 -6.65213633e+01 6.05318104e+01 ERR 5 1.95786656e+01 2.66541701e+01 7.84526772e-01 | 1.95786656e+01 2.66541701e+01 7.84526772e-01 6 -6.51217449e+01 -5.60562237e+01 -1.06136326e+02 | -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 ERR 7 1.13518204e+01 9.59070897e+01 4.48033086e+01 | 1.13530263e+01 9.59246566e+01 4.48198137e+01 ERR 8 3.41894129e+01 -6.65214974e+01 6.05316708e+01 | 3.41894322e+01 -6.65213633e+01 6.05318104e+01 ERR 9 1.95786656e+01 2.66541701e+01 7.84526772e-01 | 1.95786656e+01 2.66541701e+01 7.84526772e-01 10 -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 | -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 11 1.13525321e+01 9.59248709e+01 4.48197203e+01 | 1.13530263e+01 9.59246566e+01 4.48198137e+01 ERR 12 3.41894129e+01 -6.65214974e+01 6.05316708e+01 | 3.41894322e+01 -6.65213633e+01 6.05318104e+01 ERR 13 1.95786656e+01 2.66541701e+01 7.84526772e-01 | 1.95786656e+01 2.66541701e+01 7.84526772e-01 14 -6.51215990e+01 -5.60571150e+01 -1.06136105e+02 | -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 ERR 15 1.13530070e+01 9.59245225e+01 4.48196740e+01 | 1.13530263e+01 9.59246566e+01 4.48198137e+01 ERR 16 3.41894515e+01 -6.65212292e+01 6.05319500e+01 | 3.41894322e+01 -6.65213633e+01 6.05318104e+01 ERR 17 1.95786656e+01 2.66541701e+01 7.84526772e-01 | 1.95786656e+01 2.66541701e+01 7.84526772e-01 18 -6.51206492e+01 -5.60578118e+01 -1.06136197e+02 | -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 ERR 19 1.13535205e+01 9.59244423e+01 4.48199070e+01 | 1.13530263e+01 9.59246566e+01 4.48198137e+01 ERR 20 3.41894515e+01 -6.65212292e+01 6.05319500e+01 | 3.41894322e+01 -6.65213633e+01 6.05318104e+01 ERR 21 1.95786656e+01 2.66541701e+01 7.84526772e-01 | 1.95786656e+01 2.66541701e+01 7.84526772e-01 22 -6.51206492e+01 -5.60578118e+01 -1.06136197e+02 | -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 ERR 23 1.13535205e+01 9.59244423e+01 4.48199070e+01 | 1.13530263e+01 9.59246566e+01 4.48198137e+01 ERR 24 3.41917338e+01 -6.65053846e+01 6.05484440e+01 | 3.41894322e+01 -6.65213633e+01 6.05318104e+01 ERR 25 1.95786656e+01 2.66541701e+01 7.84526772e-01 | 1.95786656e+01 2.66541701e+01 7.84526772e-01 26 -6.51215990e+01 -5.60571150e+01 -1.06136105e+02 | -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 ERR 27 1.13548530e+01 9.59409838e+01 4.48364936e+01 | 1.13530263e+01 9.59246566e+01 4.48198137e+01 ERR 28 3.41917338e+01 -6.65053846e+01 6.05484440e+01 | 3.41894322e+01 -6.65213633e+01 6.05318104e+01 ERR 29 1.95786656e+01 2.66541701e+01 7.84526772e-01 | 1.95786656e+01 2.66541701e+01 7.84526772e-01 30 -6.51215990e+01 -5.60571150e+01 -1.06136105e+02 | -6.51211241e+01 -5.60574634e+01 -1.06136151e+02 ERR 31 1.13548530e+01 9.59409838e+01 4.48364936e+01 | 1.13530263e+01 9.59246566e+01 4.48198137e+01 ERR ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = TTF (Configuration in file "config-CH-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)) = 211.16390251922624 2^p V(r_1,...,r_N) = 211.16390251922766 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 -8.38155881e+01 -8.75154035e+01 -4.10224060e+01 | -8.38155881e+01 -8.75154035e+01 -4.10224060e+01 1 -4.86976930e+01 7.11927698e+00 -2.62066236e+01 | -4.86976930e+01 7.11927698e+00 -2.62066236e+01 2 8.30973315e+01 1.64214939e+01 -3.50741909e+01 | 8.30973315e+01 1.64214939e+01 -3.50741909e+01 3 4.94159496e+01 6.39746326e+01 1.02303221e+02 | 4.94159496e+01 6.39746326e+01 1.02303221e+02 4 -8.38155881e+01 -8.75154035e+01 -4.10224060e+01 | -8.38155881e+01 -8.75154035e+01 -4.10224060e+01 5 -4.86976930e+01 7.11927698e+00 -2.62066236e+01 | -4.86976930e+01 7.11927698e+00 -2.62066236e+01 6 8.30973315e+01 1.64214939e+01 -3.50741909e+01 | 8.30973315e+01 1.64214939e+01 -3.50741909e+01 7 4.94159496e+01 6.39746326e+01 1.02303221e+02 | 4.94159496e+01 6.39746326e+01 1.02303221e+02 8 -8.38155881e+01 -8.75154035e+01 -4.10224060e+01 | -8.38155881e+01 -8.75154035e+01 -4.10224060e+01 9 -4.86976930e+01 7.11927698e+00 -2.62066236e+01 | -4.86976930e+01 7.11927698e+00 -2.62066236e+01 10 8.30973315e+01 1.64214939e+01 -3.50741909e+01 | 8.30973315e+01 1.64214939e+01 -3.50741909e+01 11 4.94159496e+01 6.39746326e+01 1.02303221e+02 | 4.94159496e+01 6.39746326e+01 1.02303221e+02 12 -8.38155881e+01 -8.75154035e+01 -4.10224060e+01 | -8.38155881e+01 -8.75154035e+01 -4.10224060e+01 13 -4.86976930e+01 7.11927698e+00 -2.62066236e+01 | -4.86976930e+01 7.11927698e+00 -2.62066236e+01 14 8.30973315e+01 1.64214939e+01 -3.50741909e+01 | 8.30973315e+01 1.64214939e+01 -3.50741909e+01 15 4.94159496e+01 6.39746326e+01 1.02303221e+02 | 4.94159496e+01 6.39746326e+01 1.02303221e+02 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = TFT (Configuration in file "config-CH-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)) = 149.41643379187298 2^p V(r_1,...,r_N) = 149.4164337915065 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 6.16647686e+01 -9.92431215e+00 1.13853150e+02 | 6.16647686e+01 -9.92431215e+00 1.13853150e+02 1 -9.95245990e+01 -7.09478334e+01 2.85989268e+01 | -9.95245990e+01 -7.09478334e+01 2.85989268e+01 2 -2.55193335e+01 2.17623006e+01 -1.77135094e+02 | -2.55193335e+01 2.17623006e+01 -1.77135094e+02 3 5.87463393e+01 5.71774099e+01 4.35993821e+01 | 6.33791639e+01 5.91098449e+01 3.46830175e+01 ERR 4 6.16647686e+01 -9.92431215e+00 1.13853150e+02 | 6.16647686e+01 -9.92431215e+00 1.13853150e+02 5 -9.95245990e+01 -7.09478334e+01 2.85989268e+01 | -9.95245990e+01 -7.09478334e+01 2.85989268e+01 6 -2.55193335e+01 2.17623006e+01 -1.77135094e+02 | -2.55193335e+01 2.17623006e+01 -1.77135094e+02 7 6.80119884e+01 6.10422800e+01 2.57666528e+01 | 6.33791639e+01 5.91098449e+01 3.46830175e+01 ERR 8 6.16647686e+01 -9.92431215e+00 1.13853150e+02 | 6.16647686e+01 -9.92431215e+00 1.13853150e+02 9 -1.04157424e+02 -7.28802684e+01 3.75152914e+01 | -9.95245990e+01 -7.09478334e+01 2.85989268e+01 ERR 10 -2.55193335e+01 2.17623006e+01 -1.77135094e+02 | -2.55193335e+01 2.17623006e+01 -1.77135094e+02 11 6.33791639e+01 5.91098449e+01 3.46830175e+01 | 6.33791639e+01 5.91098449e+01 3.46830175e+01 12 6.16647686e+01 -9.92431215e+00 1.13853150e+02 | 6.16647686e+01 -9.92431215e+00 1.13853150e+02 13 -9.48917745e+01 -6.90153984e+01 1.96825621e+01 | -9.95245990e+01 -7.09478334e+01 2.85989268e+01 ERR 14 -2.55193335e+01 2.17623006e+01 -1.77135094e+02 | -2.55193335e+01 2.17623006e+01 -1.77135094e+02 15 6.33791639e+01 5.91098449e+01 3.46830175e+01 | 6.33791639e+01 5.91098449e+01 3.46830175e+01 ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = TFF (Configuration in file "config-CH-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)) = 57.81877751273 2^p V(r_1,...,r_N) = 57.818777512622056 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 -6.86981923e+01 -2.08947166e+01 -1.26273508e+02 | -6.86981923e+01 -2.08947166e+01 -1.26273508e+02 1 -1.38776021e+01 4.66108144e+01 -4.08345396e+01 | -1.38776021e+01 4.66108144e+01 -4.08345396e+01 2 2.23949240e+02 -1.59654443e+02 1.79984461e+02 | 2.23949240e+02 -1.59654443e+02 1.79984461e+02 3 -1.41373446e+02 1.33938345e+02 -1.28764140e+01 | -1.41373446e+02 1.33938345e+02 -1.28764140e+01 4 -6.86981923e+01 -2.08947166e+01 -1.26273508e+02 | -6.86981923e+01 -2.08947166e+01 -1.26273508e+02 5 -1.38776021e+01 4.66108144e+01 -4.08345396e+01 | -1.38776021e+01 4.66108144e+01 -4.08345396e+01 6 2.23949240e+02 -1.59654443e+02 1.79984461e+02 | 2.23949240e+02 -1.59654443e+02 1.79984461e+02 7 -1.41373446e+02 1.33938345e+02 -1.28764140e+01 | -1.41373446e+02 1.33938345e+02 -1.28764140e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = FTT (Configuration in file "config-CH-FTT.xyz") ------------------------------------------------------------------------------------------------------------------------ The system is doubled in p=2 periodic directions, which means an increase by a factor n=2^2=4 in the number of atoms and in the energy. Energy requirement: V(DBL_p(r_1,...,r_N)) = (2^p) V(r_1,...,r_N), where r_i is the position of atom i, V is the potential energy, and DBL_p is an operator that doubles the configuration in p periodic directions. V(DBL_p(r_1,...,r_N)) = 44.11504286883987 2^p V(r_1,...,r_N) = 44.115042868840156 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 -9.18522377e+00 -6.25325279e+00 6.11208875e+00 | -9.18522377e+00 -6.25325279e+00 6.11208875e+00 1 -8.20134292e+01 2.26355226e+00 7.67723001e+01 | -8.20153635e+01 2.25391446e+00 7.67826965e+01 ERR 2 6.05718151e+00 6.61813553e+00 3.55522475e+01 | 6.05524721e+00 6.60849773e+00 3.55626438e+01 ERR 3 8.51453401e+01 -2.60915941e+00 -1.18457429e+02 | 8.51453401e+01 -2.60915941e+00 -1.18457429e+02 4 -9.18522377e+00 -6.25325279e+00 6.11208875e+00 | -9.18522377e+00 -6.25325279e+00 6.11208875e+00 5 -8.20134292e+01 2.26355226e+00 7.67723001e+01 | -8.20153635e+01 2.25391446e+00 7.67826965e+01 ERR 6 6.05718151e+00 6.61813553e+00 3.55522475e+01 | 6.05524721e+00 6.60849773e+00 3.55626438e+01 ERR 7 8.51453401e+01 -2.60915941e+00 -1.18457429e+02 | 8.51453401e+01 -2.60915941e+00 -1.18457429e+02 8 -9.18522377e+00 -6.25325279e+00 6.11208875e+00 | -9.18522377e+00 -6.25325279e+00 6.11208875e+00 9 -8.20172978e+01 2.24427666e+00 7.67930929e+01 | -8.20153635e+01 2.25391446e+00 7.67826965e+01 ERR 10 6.05331290e+00 6.59885993e+00 3.55730402e+01 | 6.05524721e+00 6.60849773e+00 3.55626438e+01 ERR 11 8.51453401e+01 -2.60915941e+00 -1.18457429e+02 | 8.51453401e+01 -2.60915941e+00 -1.18457429e+02 12 -9.18522377e+00 -6.25325279e+00 6.11208875e+00 | -9.18522377e+00 -6.25325279e+00 6.11208875e+00 13 -8.20172978e+01 2.24427666e+00 7.67930929e+01 | -8.20153635e+01 2.25391446e+00 7.67826965e+01 ERR 14 6.05331290e+00 6.59885993e+00 3.55730402e+01 | 6.05524721e+00 6.60849773e+00 3.55626438e+01 ERR 15 8.51453401e+01 -2.60915941e+00 -1.18457429e+02 | 8.51453401e+01 -2.60915941e+00 -1.18457429e+02 ------------------------------------------------------------------------------------------------------------------------ FAIL: Energies and/or forces differ by more than a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = FTF (Configuration in file "config-CH-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)) = 31.57676132710015 2^p V(r_1,...,r_N) = 31.57676132710005 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 -7.94215062e+01 -1.38294376e+02 -1.04690216e+02 | -7.94215062e+01 -1.38294376e+02 -1.04690216e+02 1 3.99862499e+01 7.73912927e+01 -9.71131818e+00 | 3.99862499e+01 7.73912927e+01 -9.71131818e+00 2 -5.83965127e+01 1.86967748e+02 2.48952843e+01 | -5.83965127e+01 1.86967748e+02 2.48952843e+01 3 9.78317690e+01 -1.26064665e+02 8.95062501e+01 | 9.78317690e+01 -1.26064665e+02 8.95062501e+01 4 -7.94215062e+01 -1.38294376e+02 -1.04690216e+02 | -7.94215062e+01 -1.38294376e+02 -1.04690216e+02 5 3.99862499e+01 7.73912927e+01 -9.71131818e+00 | 3.99862499e+01 7.73912927e+01 -9.71131818e+00 6 -5.83965127e+01 1.86967748e+02 2.48952843e+01 | -5.83965127e+01 1.86967748e+02 2.48952843e+01 7 9.78317690e+01 -1.26064665e+02 8.95062501e+01 | 9.78317690e+01 -1.26064665e+02 8.95062501e+01 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ MIXED STRUCTURE -- Species = C H, PBC = FFT (Configuration in file "config-CH-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)) = 2.6208007912736804 2^p V(r_1,...,r_N) = 2.6208007911390987 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 -3.20804488e+01 -9.78062578e+00 -2.41758250e+01 | -3.20804488e+01 -9.78062578e+00 -2.41758250e+01 1 -2.42912574e+00 4.69992517e+01 6.65707461e+01 | -2.42912574e+00 4.69992517e+01 6.65707461e+01 2 4.11212428e+01 -4.16874105e+01 -4.35839426e+01 | 4.11212428e+01 -4.16874105e+01 -4.35839426e+01 3 -6.61166828e+00 4.46878461e+00 1.18902149e+00 | -6.61166828e+00 4.46878461e+00 1.18902149e+00 4 -3.20804488e+01 -9.78062578e+00 -2.41758250e+01 | -3.20804488e+01 -9.78062578e+00 -2.41758250e+01 5 -2.42912574e+00 4.69992517e+01 6.65707461e+01 | -2.42912574e+00 4.69992517e+01 6.65707461e+01 6 4.11212428e+01 -4.16874105e+01 -4.35839426e+01 | 4.11212428e+01 -4.16874105e+01 -4.35839426e+01 7 -6.61166828e+00 4.46878461e+00 1.18902149e+00 | -6.61166828e+00 4.46878461e+00 1.18902149e+00 ------------------------------------------------------------------------------------------------------------------------ PASS: Energies and forces are the same to within a relative error of 1e-08 ------------------------------------------------------------------------------------------------------------------------ ======================================================================================================================== ======================================================================================================================== To pass this verification check the model must correctly support periodic boundary conditions for all configurations it was able to compute. Grade: F Comment: Periodic boundary conditions were NOT supported correctly for at least one configuration that the model was able to compute. This is an error in the implementation of the model.