-------------------------------------------------------------------------------- 4. RESULTS -------------------------------------------------------------------------------- --------------------------------------------------- APPROXIMATING switch and d/dx switch using CUBIC SPLINE INTERPOLATION using 5000.0 points per unit in tabled values TESTING RELATIVE ERROR over r ranging from 0.0 to cutoff | CHECK switch(x): max rel err = 0.2738E-14 at 2.422500 | CHECK d/dx switch(x): max rel err = 0.7967E-11 at 2.716640 --------------------------------------------------- |--------------------------------------------------- | APPROXIMATING direct energy using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.27 | APPROXIMATING direct force using CUBIC SPLINE INTERPOLATION | with 50.0 points per unit in tabled values | Relative Error Limit not exceeded for r .gt. 2.78 |--------------------------------------------------- vlimit exceeded for step 38; vmax = 22.9627 vlimit exceeded for step 39; vmax = 83.0116 vlimit exceeded for step 47; vmax = 23.6464 vlimit exceeded for step 49; vmax = 20.9528 vlimit exceeded for step 55; vmax = 20.1038 vlimit exceeded for step 56; vmax = 31.3284 Coordinate resetting cannot be accomplished, deviation is too large iter_cnt, my_bond_idx, i and j are : 4 4273 7888 7890