Table 3:
Performance Evaluation of the MOE (Muti-order Extrapolation) Scheme and Number of Preceding Steps Employed in the Least Square Method under Different Convergence Criteria. The table presents a detailed analysis of the performance of the MOE scheme in relation to the number of previous steps incorporated in the least square method, subject to various convergence criteria. The left column enumerates the average iteration count per MD step necessary to achieve convergence, while the right column depicts the average CPU time required to complete 1000 MD steps. Data pertaining to the WSE (Wang and Skeel’s extrapolation) scheme is included as a reference point.
| Convergence Criterion: 10−2 | |||
|---|---|---|---|
| Number of previous steps | Order 1 | Order 2 | Order 3 |
| Last 2 | 429.43(9.98) | 324.83(4.94) | 344.88(6.13) |
| Last 3 | 368.03(6.89) | 345.73(6.17) | 405.18(9.24) |
| Last 4 | 384.98(7.59) | 325.62(5.09) | 364.00(7.07) |
| Last 5 | 330.77(5.14) | 354.69(6.59) | 412.23(9.44) |
| Last 6 | 344.73(5.95) | 339.86(5.97) | 398.04(8.47) |
| WSE | 331.02(5.18) | ||
| Convergence Criterion: 10−3 | |||
| Order 1 | Order 2 | Order 3 | |
| Last 2 | 493.56(13.26) | 398.00(8.04) | 352.96(6.62) |
| Last 3 | 428.71(9.96) | 355.74(6.64) | 423.45(9.64) |
| Last 4 | 445.86(10.89) | 343.77(6.17) | 373.76(7.64) |
| Last 5 | 395.01(8.39) | 370.13(7.11) | 426.52(9.96) |
| Last 6 | 408.13(9.06) | 365.97(7.00) | 414.91(9.54) |
| WSE | 396.31(8.43) | ||
| Convergence Criterion: 10−4 | |||
| Order 1 | Order 2 | Order 3 | |
| Last 2 | 552.78(16.48) | 455.05(11.23) | 419.93(8.86) |
| Last 3 | 496.20(13.25) | 414.70(8.91) | 481.73(11.61) |
| Last 4 | 505.79(14.01) | 427.31(9.12) | 430.84(9.74) |
| Last 5 | 457.68(11.69) | 427.64(9.14) | 493.01(11.98) |
| Last 6 | 470.49(12.35) | 431.08(9.69) | 490.83(11.81) |
| WSE | 458.19(11.83) | ||