NAG Library Routine Document

D02BGF

+− Contents

1 Purpose

2 Specification

3 Description

4 References

5 Parameters

6 Error Indicators and Warnings

7 Accuracy

8 Further Comments

+− 9 Example

9.1 Program Text

9.2 Program Data

9.3 Program Results

1 Purpose

D02BGF integrates a system of first-order ordinary differential equations over an interval with suitable initial conditions, using a Runge–Kutta–Merson method, until a specified component attains a given value.

2 Specification

SUBROUTINE D02BGF (	X, XEND, N, Y, TOL, HMAX, M, VAL, FCN, W, IFAIL)
INTEGER	N, M, IFAIL
*double precision*	X, XEND, Y(N), TOL, HMAX, VAL, W(N,10)
EXTERNAL	FCN

3 Description

D02BGF advances the solution of a system of ordinary differential equations

yi′=fix,y1,y2,…,yn, i=1,2,…,n,

from x=X towards x=XEND using a Merson form of the Runge–Kutta method. The system is defined by FCN, which evaluates fi in terms of x and y1,y2,…,yn (see Section 5), and the values of y1,y2,…,yn must be given at x=X.

As the integration proceeds, a check is made on the specified component ym of the solution to determine an interval where it attains a given value α. The position where this value is attained is then determined accurately by interpolation on the solution and its derivative. It is assumed that the solution of ym=α can be determined by searching for a change in sign in the function ym-α.

The accuracy of the integration and, indirectly, of the determination of the position where ym=α is controlled by the parameter TOL.

For a description of Runge–Kutta methods and their practical implementation see Hall and Watt (1976).

4 References

Hall G and Watt J M (ed.) (1976) Modern Numerical Methods for Ordinary Differential Equations Clarendon Press, Oxford

5 Parameters

1: X – double precisionInput/Output

On entry: must be set to the initial value of the independent variable x.

On exit: the point where the component ym attains the value α unless an error has occurred, when it contains the value of x at the error. In particular, if ym≠α anywhere on the range x=X to x=XEND, it will contain XEND on exit.

2: XEND – double precisionInput

On entry: the final value of the independent variable x.

If XEND<X on entry integration will proceed in the negative direction.

3: N – INTEGERInput

On entry: n, the number of differential equations.

Constraint: N>0.

4: Y(N) – double precision arrayInput/Output

On entry: the initial values of the solution y1,y2,…,yn.

On exit: the computed values of the solution at a point near the solution X, unless an error has occurred when they contain the computed values at the final value of X.

5: TOL – double precisionInput/Output

On entry: must be set to a positive tolerance for controlling the error in the integration and in the determination of the position where ym=α.

D02BGF has been designed so that, for most problems, a reduction in TOL leads to an approximately proportional reduction in the error in the solution obtained in the integration. The relation between changes in TOL and the error in the determination of the position where ym=α is less clear, but for TOL small enough the error should be approximately proportional to TOL. However, the actual relation between TOL and the accuracy cannot be guaranteed. You are strongly recommended to call D02BGF with more than one value for TOL and to compare the results obtained to estimate their accuracy. In the absence of any prior knowledge you might compare results obtained by calling D02BGF with TOL=10.0-p and TOL=10.0-p-1 if p correct decimal digits in the solution are required.

Constraint: TOL>0.0.

On exit: normally unchanged. However if the range from X to the position where ym=α (or to the final value of X if an error occurs) is so short that a small change in TOL is unlikely to make any change in the computed solution then, on return, TOL has its sign changed. To check results returned with TOL<0.0, D02BGF should be called again with a positive value of TOL whose magnitude is considerably smaller than that of the previous call.

6: HMAX – double precisionInput

On entry: controls how the sign of ym-α is checked.

HMAX=0.0: ym-α is checked at every internal integration step.
HMAX≠0.0

7: M – INTEGERInput

On entry: the index m of the component of the solution whose value is to be checked.

Constraint: 1≤M≤N.

8: VAL – double precisionInput

On entry: the value of α in the equation ym=α to be solved for X.

9: FCN – SUBROUTINE, supplied by the user.External Procedure

FCN must evaluate the functions fi (i.e., the derivatives yi′) for given values of its arguments x,y1,…,yn.

The specification of FCN is:

SUBROUTINE FCN (	X, Y, F)
*double precision*	X, Y(n), F(n)

where n is the actual value of N in the call of D02BGF.

1: X – double precisionInput: On entry: x, the value of the argument.
2: Y(n) – double precision arrayInput: On entry: yi, the value of the argument, for i=1,2,…,n.
3: F(n) – double precision arrayOutput: On exit: the value of fi, for i=1,2,…,n.

FCN must be declared as EXTERNAL in the (sub)program from which D02BGF is called. Parameters denoted as Input must not be changed by this procedure.

10: W(N,10) – double precision arrayWorkspace

11: IFAIL – INTEGERInput/Output

On entry: IFAIL must be set to 0, -1 or 1. If you are unfamiliar with this parameter you should refer to Section 3.3 in the Essential Introduction for details.

On exit: IFAIL=0 unless the routine detects an error (see Section 6).

For environments where it might be inappropriate to halt program execution when an error is detected, the value -1 or 1 is recommended. If the output of error messages is undesirable, then the value 1 is recommended. Otherwise, if you are not familiar with this parameter, the recommended value is 0. When the value -1 or 1 is used it is essential to test the value of IFAIL on exit.

6 Error Indicators and Warnings

If on entry IFAIL=0 or -1, explanatory error messages are output on the current error message unit (as defined by X04AAF).

Errors or warnings detected by the routine:

IFAIL=1: On entry, TOL≤0.0,
or N≤0,
or M≤0,
or M>N.

IFAIL=2: With the given value of TOL, no further progress can be made across the integration range from the current point x=X, or dependence of the error on TOL would be lost if further progress across the integration range were attempted (see Section 8 for a discussion of this error exit). The components Y1,Y2,…,Yn contain the computed values of the solution at the current point x=X. No point at which ym-α changes sign has been located up to the point x=X.

IFAIL=3: TOL is too small for the routine to take an initial step (see Section 8). X and Y1,Y2,…,Yn retain their initial values.

IFAIL=4: At no point in the range X to XEND did the function ym-α change sign. It is assumed that ym-α has no solution.

IFAIL=5 (C05AZF): A serious error has occurred in an internal call to the specified routine. Check all subroutine calls and array dimensions. Seek expert help.

IFAIL=6: A serious error has occurred in an internal call to an integration routine. Check all subroutine calls and array dimensions. Seek expert help.

IFAIL=7: A serious error has occurred in an internal call to an interpolation routine. Check all (sub)program calls and array dimensions. Seek expert help.

7 Accuracy

The accuracy depends on TOL, on the mathematical properties of the differential system, on the position where ym=α and on the method. It can be controlled by varying TOL but the approximate proportionality of the error to TOL holds only for a restricted range of values of TOL. For TOL too large, the underlying theory may break down and the result of varying TOL may be unpredictable. For TOL too small, rounding error may affect the solution significantly and an error exit with IFAIL=2 or 3 is possible.

8 Further Comments

The time taken by D02BGF depends on the complexity and mathematical properties of the system of differential equations defined by FCN, on the range, the position of solution and the tolerance. There is also an overhead of the form a+b×n where a and b are machine-dependent computing times.

For some problems it is possible that D02BGF will exit with IFAIL=4 due to inaccuracy of the computed value ym. For example, consider a case where the component ym has a maximum in the integration range and α is close to the maximum value. If TOL is too large, it is possible that the maximum might be estimated as less than α, or even that the integration step length chosen might be so long that the maximum of ym and the (two) positions where ym=α are all in the same step and so the position where ym=α remains undetected. Both these difficulties can be overcome by reducing TOL sufficiently and, if necessary, by choosing HMAX sufficiently small. For similar reasons, care should be taken when choosing XEND. If possible, you should choose XEND well beyond the point where ym is expected to equal α, for example XEND-X should be made about 50% longer than the expected range. As a simple check, if, with XEND fixed, a change in TOL does not lead to a significant change in ym at XEND, then inaccuracy is not a likely source of error.

If D02BGF fails with IFAIL=3, then it could be called again with a larger value of TOL if this has not already been tried. If the accuracy requested is really needed and cannot be obtained with this routine, the system may be very stiff (see below) or so badly scaled that it cannot be solved to the required accuracy.

If D02BGF fails with IFAIL=2, it is likely that it has been called with a value of TOL which is so small that a solution cannot be obtained on the range X to XEND. This can happen for well-behaved systems and very small values of TOL. You should, however, consider whether there is a more fundamental difficulty. For example:

(a)

in the region of a singularity (infinite value) of the solution, the routine will usually stop with IFAIL=2, unless overflow occurs first. If overflow occurs using D02BGF, routine D02PDF can be used instead to detect the increasing solution before overflow occurs. In any case, numerical integration cannot be continued through a singularity, and analytical treatment should be considered;

(b)

for ‘stiff’ equations, where the solution contains rapidly decaying components the routine will use very small steps in x (internally to D02BGF) to preserve stability. This will usually exhibit itself by making the computing time excessively long, or occasionally by an exit with IFAIL=2. Merson's method is not efficient in such cases, and you should try the method D02EJF which uses a Backward Differentiation Formula. To determine whether a problem is stiff, D02PCF may be used.

For well-behaved systems with no difficulties such as stiffness or singularities, the Merson method should work well for low accuracy calculations (three or four figures). For high accuracy calculations or where FCN is costly to evaluate, Merson's method may not be appropriate and a computationally less expensive method may be D02CJF which uses an Adams method.

For problems for which D02BGF is not sufficiently general, you should consider the routines D02BHF and D02PDF. Routine D02BHF can be used to solve an equation involving the components y1,y2,…,yn and their derivatives (for example, to find where a component passes through zero or to find the maximum value of a component). It also permits a more general form of error control and may be preferred to D02BGF if the component whose value is to be determined is very small in modulus on the integration range. D02BHF can always be used in place of D02BGF, but will usually be computationally more expensive for solving the same problem. D02PDF is a more general routine with many facilities including a more general error control criterion. D02PDF can be combined with the root-finder C05AZF and the interpolation routine D02PXF to solve equations involving y1,y2,…,yn and their derivatives.

This routine is only intended to be used to locate the first zero of the function ym-α. If later zeros are required you are strongly advised to construct your own more general root-finding routines as discussed above.