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C $Revision: 1.1 $
C $Date: 2007/10/25 20:03:27 $
C ----------------------------------------------------------------
C FCVODE Example Problem: Robertson kinetics, dense user Jacobian.
C
C The following is a simple example problem, with the coding
C needed for its solution by CVODE. The problem is from chemical
C kinetics, and consists of the following three rate equations:
C
C dy1/dt = -.04*y1 + 1.e4*y2*y3
C dy2/dt = .04*y1 - 1.e4*y2*y3 - 3.e7*y2**2
C dy3/dt = 3.e7*y2**2
C
C on the interval from t = 0.0 to t = 4.e10, with initial
C conditions:
C
C y1 = 1.0, y2 = y3 = 0.
C
C The problem is stiff. While integrating the system, we also
C enable the root finding feature to find the points at which
C y1 = 1.e-4 or at which y3 = 0.01. The following coding solves
C this problem with CVODE, using the Fortran/C interface routine
C package. This solution uses the BDF method and a user-supplied
C Jacobian routine, and prints results at t = .4, 4., ..., 4.e10.
C It uses ITOL = 2 and ATOL much smaller for y2 than y1 or y3
C because y2 has much smaller values. At the end of the run,
C various counters of interest are printed.
C ----------------------------------------------------------------
C
IMPLICIT NONE
C
INTEGER IER, I
INTEGER LNST, LNFE, LNSETUP, LNNI, LNCF, LNETF, LNJE, LNGE
INTEGER METH, ITMETH, ITOL, ITASK, JOUT, NOUT, IERROOT
INTEGER INFO(2)
INTEGER*4 IOUT(25), IPAR
INTEGER*4 NEQ
DOUBLE PRECISION RTOL, T, T0, TOUT
DOUBLE PRECISION Y(3), ATOL(3), ROUT(10), RPAR
C
DATA LNST/3/, LNFE/4/, LNETF/5/, LNCF/6/, LNNI/7/, LNSETUP/8/,
1 LNGE/12/, LNJE/17/
C
NEQ = 3
T0 = 0.0D0
Y(1) = 1.0D0
Y(2) = 0.0D0
Y(3) = 0.0D0
METH = 2
ITMETH = 2
ITOL = 2
RTOL = 1.0D-4
ATOL(1) = 1.0D-8
ATOL(2) = 1.0D-14
ATOL(3) = 1.0D-6
TOUT = 0.4D0
ITASK = 1
JOUT = 0
NOUT = 12
C
WRITE(6,10) NEQ
10 FORMAT('Dense example problem:'//
1 ' Robertson kinetics, NEQ = ', I2//)
C
CALL FNVINITS(1, NEQ, IER)
IF (IER .NE. 0) THEN
WRITE(6,20) IER
20 FORMAT(///' SUNDIALS_ERROR: FNVINITS returned IER = ', I5)
STOP
ENDIF
C
CALL FCVMALLOC(T0, Y, METH, ITMETH, ITOL, RTOL, ATOL,
1 IOUT, ROUT, IPAR, RPAR, IER)
IF (IER .NE. 0) THEN
WRITE(6,30) IER
30 FORMAT(///' SUNDIALS_ERROR: FCVMALLOC returned IER = ', I5)
STOP
ENDIF
C
CALL FCVROOTINIT(2, IER)
IF (IER .NE. 0) THEN
WRITE(6,45) IER
45 FORMAT(///' SUNDIALS_ERROR: FCVROOTINIT returned IER = ', I5)
CALL FCVFREE
STOP
ENDIF
C
CALL FCVDENSE(NEQ, IER)
IF (IER .NE. 0) THEN
WRITE(6,40) IER
40 FORMAT(///' SUNDIALS_ERROR: FCVDENSE returned IER = ', I5)
CALL FCVFREE
STOP
ENDIF
C
CALL FCVDENSESETJAC(1, IER)
C
DO WHILE(JOUT .LT. NOUT)
C
CALL FCVODE(TOUT, T, Y, ITASK, IER)
C
WRITE(6,50) T, Y(1), Y(2), Y(3)
50 FORMAT('At t = ', E12.4, ' y = ', 3E14.6)
C
IF (IER .LT. 0) THEN
WRITE(6,60) IER, IOUT(15)
60 FORMAT(///' SUNDIALS_ERROR: FCVODE returned IER = ', I5, /,
1 ' Linear Solver returned IER = ', I5)
CALL FCVROOTFREE
CALL FCVFREE
STOP
ENDIF
C
IF (IER .EQ. 2) THEN
CALL FCVROOTINFO(2, INFO, IERROOT)
IF (IERROOT .LT. 0) THEN
WRITE(6,65) IER
65 FORMAT(///' SUNDIALS_ERROR: FCVROOTINFO returned IER = ',
1 I5)
CALL FCVROOTFREE
CALL FCVFREE
STOP
ENDIF
WRITE(6,70) (INFO(I), I = 1, 2)
70 FORMAT(5X, 'Above is a root, INFO() = ', 2I3)
ENDIF
C
IF (IER .EQ. 0) THEN
TOUT = TOUT * 10.0D0
JOUT = JOUT + 1
ENDIF
C
ENDDO
C
CALL FCVDKY(T, 1, Y, IER)
IF (IER .NE. 0) THEN
WRITE(6,80) IER
80 FORMAT(///' SUNDIALS_ERROR: FCVDKY returned IER = ', I4)
CALL FCVROOTFREE
CALL FCVFREE
STOP
ENDIF
WRITE(6,85) Y(1), Y(2), Y(3)
85 FORMAT(/'Final value of ydot = ', 3E14.6)
C
WRITE(6,90) IOUT(LNST), IOUT(LNFE), IOUT(LNJE), IOUT(LNSETUP),
1 IOUT(LNNI), IOUT(LNCF), IOUT(LNETF), IOUT(LNGE)
90 FORMAT(//'Final statistics:'//
1 ' No. steps = ', I4, ' No. f-s = ', I4,
2 ' No. J-s = ', I4, ' No. LU-s = ', I4/
3 ' No. nonlinear iterations = ', I4/
4 ' No. nonlinear convergence failures = ', I4/
5 ' No. error test failures = ', I4/
6 ' No. root function evals = ', I4)
C
CALL FCVROOTFREE
CALL FCVFREE
C
STOP
END
C ----------------------------------------------------------------
SUBROUTINE FCVFUN(T, Y, YDOT, IPAR, RPAR, IER)
C Fortran routine for right-hand side function.
IMPLICIT NONE
C
INTEGER*4 IPAR(*), IER
DOUBLE PRECISION T, Y(*), YDOT(*), RPAR(*)
C
YDOT(1) = -0.04D0 * Y(1) + 1.0D4 * Y(2) * Y(3)
YDOT(3) = 3.0D7 * Y(2) * Y(2)
YDOT(2) = -YDOT(1) - YDOT(3)
C
IER = 0
C
RETURN
END
C ----------------------------------------------------------------
SUBROUTINE FCVROOTFN(T, Y, G, IPAR, RPAR, IER)
C Fortran routine for root finding
IMPLICIT NONE
C
DOUBLE PRECISION T, Y(*), G(*), RPAR(*)
INTEGER*4 IPAR(*), IER
C
G(1) = Y(1) - 1.0D-4
G(2) = Y(3) - 1.0D-2
C
IER = 0
RETURN
END
C ----------------------------------------------------------------
SUBROUTINE FCVDJAC(N, T, Y, FY, JAC, H, IPAR, RPAR,
1 V1, V2, V3, IER)
C Fortran routine for dense user-supplied Jacobian.
IMPLICIT NONE
C
INTEGER*4 N, IPAR(*), IER
DOUBLE PRECISION T, Y(*), FY(*), JAC(N,*), H, RPAR(*)
DOUBLE PRECISION V1(*), V2(*), V3(*)
C
DOUBLE PRECISION Y1, Y2, Y3
C
Y1 = Y(1)
Y2 = Y(2)
Y3 = Y(3)
JAC(1,1) = -0.04D0
JAC(1,2) = 1.0D4 * Y3
JAC(1,3) = 1.0D4 * Y2
JAC(2,1) = 0.04D0
JAC(2,2) = -1.0D4 * Y3 - 6.0D7 * Y2
JAC(2,3) = -1.0D4 * Y2
JAC(3,2) = 6.0D7 * Y2
C
IER = 0
C
RETURN
END
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