Figure 4.

Distribution of Initial Errors with Varying Initial Guesses and their Associated CPU Time for 1000 MD Steps. The figure illustrates the initial error distribution for different initial guesses, with a convergence tolerance set at a maximum error of 10⁻². The simulation is performed using a standard Conjugate Gradient (CG). The initial guesses include: $\alpha E_{\mathit{\text{perm}}}$ (Permanent Field); ${\mu }_{n-1}$ (last step); WSE (Wang and Skeel’s extrapolation, which employs 5 preceding steps); and MOE (Multi-Order Extrapolation, which employs a third-order extrapolation using 2 previous steps). The inset demonstrates the average CPU time consumed for 1000 MD steps. The illustration suggests that the application of MOE results in the smallest error distribution and quickest overall performance.