!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
!!!!! !!!!!
!!!!! 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 : ThreeBodyBondOrder_KDS_KhorDasSarma_1988_Ge__MO_216597146527_000
Supported species : Ge
random seed = 13
lattice constant (orig) = 3.000
perturbation amplitude = 0.300
number unit cells per side = 1
------------------------------------------------------------------------------------------------------------------------
ERROR: Unable to perform verification check.
Message = Maximum iterations (1000) exceeded in call to function perturb_until_all_forces_sizeable()