idaRoberts_dns without yp0 values and without a Jacobian approximation

idaRoberts_dns.c

/* -----------------------------------------------------------------
 * Programmer(s): Allan Taylor, Alan Hindmarsh and
 *                Radu Serban @ LLNL
 * -----------------------------------------------------------------
 * SUNDIALS Copyright Start
 * Copyright (c) 2002-2020, Lawrence Livermore National Security
 * and Southern Methodist University.
 * All rights reserved.
 *
 * See the top-level LICENSE and NOTICE files for details.
 *
 * SPDX-License-Identifier: BSD-3-Clause
 * SUNDIALS Copyright End
 * -----------------------------------------------------------------
 * This simple example problem for IDA, due to Robertson,
 * is from chemical kinetics, and consists of the following three
 * equations:
 *
 *      dy1/dt = -.04*y1 + 1.e4*y2*y3
 *      dy2/dt = .04*y1 - 1.e4*y2*y3 - 3.e7*y2**2
 *         0   = y1 + y2 + y3 - 1
 *
 * on the interval from t = 0.0 to t = 4.e10, with initial
 * conditions: y1 = 1, y2 = y3 = 0.
 *
 * While integrating the system, we also use the rootfinding
 * feature to find the points at which y1 = 1e-4 or at which
 * y3 = 0.01.
 *
 * The problem is solved with IDA using the DENSE linear
 * solver, with a user-supplied Jacobian. Output is printed at
 * t = .4, 4, 40, ..., 4e10.
 * -----------------------------------------------------------------*/

#include <stdio.h>
#include <math.h>

#include <ida/ida.h>                          /* prototypes for IDA fcts., consts.    */
#include <nvector/nvector_serial.h>           /* access to serial N_Vector            */
#include <sunmatrix/sunmatrix_dense.h>        /* access to dense SUNMatrix            */
#include <sunlinsol/sunlinsol_dense.h>        /* access to dense SUNLinearSolver      */
#include <sunnonlinsol/sunnonlinsol_newton.h> /* access to Newton SUNNonlinearSolver  */
#include <sundials/sundials_types.h>          /* defs. of realtype, sunindextype      */
#include <sundials/sundials_math.h>           /* defs. of SUNRabs, SUNRexp, etc.      */

#if defined(SUNDIALS_EXTENDED_PRECISION)
#define GSYM "Lg"
#define ESYM "Le"
#define FSYM "Lf"
#else
#define GSYM "g"
#define ESYM "e"
#define FSYM "f"
#endif

/* Problem Constants */

#define NEQ   3
#define NOUT  12

#define ZERO RCONST(0.0)
#define ONE  RCONST(1.0)

/* Prototypes of functions called by IDA */

int resrob(realtype tres, N_Vector yy, N_Vector yp,
           N_Vector resval, void *user_data);

/* Prototypes of private functions */
static void PrintHeader(realtype rtol, N_Vector avtol, N_Vector y);
static void PrintOutput(void *mem, realtype t, N_Vector y);
static void PrintFinalStats(void *mem);
static int check_retval(void *returnvalue, const char *funcname, int opt);
static int check_ans(N_Vector y, realtype t, realtype rtol, N_Vector atol);

/*
 *--------------------------------------------------------------------
 * Main Program
 *--------------------------------------------------------------------
 */

int main(void)
{
  void *mem;
  N_Vector yy, yp, id, avtol;
  realtype rtol, *yval, *ypval, *idval, *atval;
  realtype t0, tout1, tout, tret;
  int iout, retval;
  SUNMatrix A;
  SUNLinearSolver LS;
  SUNNonlinearSolver NLS;

  mem = NULL;
  yy = yp = id = avtol = NULL;
  yval = ypval = idval = atval = NULL;
  A = NULL;
  LS = NULL;
  NLS = NULL;

  /* Allocate N-vectors. */
  yy = N_VNew_Serial(NEQ);
  if(check_retval((void *)yy, "N_VNew_Serial", 0)) return(1);
  yp = N_VNew_Serial(NEQ);
  if(check_retval((void *)yp, "N_VNew_Serial", 0)) return(1);
  id = N_VNew_Serial(NEQ);
  if(check_retval((void *)yp, "N_VNew_Serial", 0)) return(1);
  avtol = N_VNew_Serial(NEQ);
  if(check_retval((void *)avtol, "N_VNew_Serial", 0)) return(1);

  /* Create and initialize  y, y', id and absolute tolerance vectors. */
  yval  = N_VGetArrayPointer(yy);
  yval[0] = ONE;
  yval[1] = ZERO;
  yval[2] = ZERO;

  ypval = N_VGetArrayPointer(yp);
  ypval[0]  = ZERO;
  ypval[1]  = ZERO;
  ypval[2]  = ZERO;

  idval = N_VGetArrayPointer(id);

  idval[0] = ONE;
  idval[1] = ONE;
  idval[2] = ONE;

  rtol = RCONST(1.0e-4);

  atval = N_VGetArrayPointer(avtol);
  atval[0] = RCONST(1.0e-8);
  atval[1] = RCONST(1.0e-6);
  atval[2] = RCONST(1.0e-6);

  /* Integration limits */
  t0 = ZERO;
  tout1 = RCONST(0.4);

  PrintHeader(rtol, avtol, yy);

  /* Call IDACreate and IDAInit to initialize IDA memory */
  mem = IDACreate();
  if(check_retval((void *)mem, "IDACreate", 0)) return(1);
  retval = IDASetId(mem, id);
  if(check_retval(&retval, "IDASetId", 1)) return(1);
  retval = IDAInit(mem, resrob, t0, yy, yp);
  if(check_retval(&retval, "IDAInit", 1)) return(1);
  retval = IDASetMaxNumSteps(mem, 50000);
  if(check_retval(&retval, "IDASetMaxNumSteps", 1)) return(1);
  /* Call IDASVtolerances to set tolerances */
  retval = IDASVtolerances(mem, rtol, avtol);
  if(check_retval(&retval, "IDASVtolerances", 1)) return(1);

  /* Create dense SUNMatrix for use in linear solves */
  A = SUNDenseMatrix(NEQ, NEQ);
  if(check_retval((void *)A, "SUNDenseMatrix", 0)) return(1);

  /* Create dense SUNLinearSolver object */
  LS = SUNLinSol_Dense(yy, A);
  if(check_retval((void *)LS, "SUNLinSol_Dense", 0)) return(1);

  /* Attach the matrix and linear solver */
  retval = IDASetLinearSolver(mem, LS, A);
  if(check_retval(&retval, "IDASetLinearSolver", 1)) return(1);

  /* Create Newton SUNNonlinearSolver object. IDA uses a
   * Newton SUNNonlinearSolver by default, so it is unecessary
   * to create it and attach it. It is done in this example code
   * solely for demonstration purposes. */
  NLS = SUNNonlinSol_Newton(yy);
  if(check_retval((void *)NLS, "SUNNonlinSol_Newton", 0)) return(1);

  /* Attach the nonlinear solver */
  retval = IDASetNonlinearSolver(mem, NLS);
  if(check_retval(&retval, "IDASetNonlinearSolver", 1)) return(1);

  /* Call IDACalcIC (with default options) to correct the initial values. */
  retval = IDACalcIC(mem, IDA_YA_YDP_INIT, tout1);
  if(check_retval(&retval, "IDACalcIC", 1)) return(1);

  /* In loop, call IDASolve, print results, and test for error.
     Break out of loop when NOUT preset output times have been reached. */

  iout = 0; tout = tout1;
  while(1) {

    retval = IDASolve(mem, tout, &tret, yy, yp, IDA_NORMAL);

    PrintOutput(mem,tret,yy);

    if(check_retval(&retval, "IDASolve", 1)) return(1);

    if (retval == IDA_SUCCESS) {
      iout++;
      tout *= RCONST(10.0);
    }

    if (iout == NOUT) break;
  }

  PrintFinalStats(mem);

  /* check the solution error */
  retval = check_ans(yy, tret, rtol, avtol);

  /* Free memory */
  IDAFree(&mem);
  SUNNonlinSolFree(NLS);
  SUNLinSolFree(LS);
  SUNMatDestroy(A);
  N_VDestroy(avtol);
  N_VDestroy(yy);
  N_VDestroy(yp);
  N_VDestroy(id);

  return(retval);

}

/*
 *--------------------------------------------------------------------
 * Functions called by IDA
 *--------------------------------------------------------------------
 */

/*
 * Define the system residual function.
 */

int resrob(realtype tres, N_Vector yy, N_Vector yp, N_Vector rr, void *user_data)
{
  realtype *yval, *ypval, *rval;

  yval = N_VGetArrayPointer(yy);
  ypval = N_VGetArrayPointer(yp);
  rval = N_VGetArrayPointer(rr);

  rval[0]  = RCONST(-0.04)*yval[0] + RCONST(1.0e4)*yval[1]*yval[2];
  rval[1]  = -rval[0] - RCONST(3.0e7)*yval[1]*yval[1] - ypval[1];
  rval[0] -=  ypval[0];
  rval[2]  =  yval[0] + yval[1] + yval[2] - ONE;

  return(0);
}

/*
 *--------------------------------------------------------------------
 * Private functions
 *--------------------------------------------------------------------
 */

/*
 * Print first lines of output (problem description)
 */

static void PrintHeader(realtype rtol, N_Vector avtol, N_Vector y)
{
  realtype *atval, *yval;

  atval  = N_VGetArrayPointer(avtol);
  yval  = N_VGetArrayPointer(y);

  printf("\nidaRoberts_dns: Robertson kinetics DAE serial example problem for IDA\n");
  printf("         Three equation chemical kinetics problem.\n\n");
  printf("Linear solver: DENSE, with user-supplied Jacobian.\n");
#if defined(SUNDIALS_EXTENDED_PRECISION)
  printf("Tolerance parameters:  rtol = %Lg   atol = %Lg %Lg %Lg \n",
         rtol, atval[0],atval[1],atval[2]);
  printf("Initial conditions y0 = (%Lg %Lg %Lg)\n",
         yval[0], yval[1], yval[2]);
#elif defined(SUNDIALS_DOUBLE_PRECISION)
  printf("Tolerance parameters:  rtol = %g   atol = %g %g %g \n",
         rtol, atval[0],atval[1],atval[2]);
  printf("Initial conditions y0 = (%g %g %g)\n",
         yval[0], yval[1], yval[2]);
#else
  printf("Tolerance parameters:  rtol = %g   atol = %g %g %g \n",
         rtol, atval[0],atval[1],atval[2]);
  printf("Initial conditions y0 = (%g %g %g)\n",
         yval[0], yval[1], yval[2]);
#endif
  printf("Constraints and id not used.\n\n");
  printf("-----------------------------------------------------------------------\n");
  printf("  t             y1           y2           y3");
  printf("      | nst  k      h\n");
  printf("-----------------------------------------------------------------------\n");
}

/*
 * Print Output
 */

static void PrintOutput(void *mem, realtype t, N_Vector y)
{
  realtype *yval;
  int retval, kused;
  long int nst;
  realtype hused;

  yval  = N_VGetArrayPointer(y);

  retval = IDAGetLastOrder(mem, &kused);
  check_retval(&retval, "IDAGetLastOrder", 1);
  retval = IDAGetNumSteps(mem, &nst);
  check_retval(&retval, "IDAGetNumSteps", 1);
  retval = IDAGetLastStep(mem, &hused);
  check_retval(&retval, "IDAGetLastStep", 1);
#if defined(SUNDIALS_EXTENDED_PRECISION)
  printf("%10.4Le %12.4Le %12.4Le %12.4Le | %3ld  %1d %12.4Le\n",
         t, yval[0], yval[1], yval[2], nst, kused, hused);
#elif defined(SUNDIALS_DOUBLE_PRECISION)
  printf("%10.4e %12.4e %12.4e %12.4e | %3ld  %1d %12.4e\n",
         t, yval[0], yval[1], yval[2], nst, kused, hused);
#else
  printf("%10.4e %12.4e %12.4e %12.4e | %3ld  %1d %12.4e\n",
         t, yval[0], yval[1], yval[2], nst, kused, hused);
#endif
}

/*
 * Print final integrator statistics
 */

static void PrintFinalStats(void *mem)
{
  int retval;
  long int nst, nni, nje, nre, nreLS, netf, ncfn, nge;

  retval = IDAGetNumSteps(mem, &nst);
  check_retval(&retval, "IDAGetNumSteps", 1);
  retval = IDAGetNumResEvals(mem, &nre);
  check_retval(&retval, "IDAGetNumResEvals", 1);
  retval = IDAGetNumJacEvals(mem, &nje);
  check_retval(&retval, "IDAGetNumJacEvals", 1);
  retval = IDAGetNumNonlinSolvIters(mem, &nni);
  check_retval(&retval, "IDAGetNumNonlinSolvIters", 1);
  retval = IDAGetNumErrTestFails(mem, &netf);
  check_retval(&retval, "IDAGetNumErrTestFails", 1);
  retval = IDAGetNumNonlinSolvConvFails(mem, &ncfn);
  check_retval(&retval, "IDAGetNumNonlinSolvConvFails", 1);
  retval = IDAGetNumLinResEvals(mem, &nreLS);
  check_retval(&retval, "IDAGetNumLinResEvals", 1);
  retval = IDAGetNumGEvals(mem, &nge);
  check_retval(&retval, "IDAGetNumGEvals", 1);

  printf("\nFinal Run Statistics: \n\n");
  printf("Number of steps                    = %ld\n", nst);
  printf("Number of residual evaluations     = %ld\n", nre+nreLS);
  printf("Number of Jacobian evaluations     = %ld\n", nje);
  printf("Number of nonlinear iterations     = %ld\n", nni);
  printf("Number of error test failures      = %ld\n", netf);
  printf("Number of nonlinear conv. failures = %ld\n", ncfn);
  printf("Number of root fn. evaluations     = %ld\n", nge);
}

/*
 * Check function return value...
 *   opt == 0 means SUNDIALS function allocates memory so check if
 *            returned NULL pointer
 *   opt == 1 means SUNDIALS function returns an integer value so check if
 *            retval < 0
 *   opt == 2 means function allocates memory so check if returned
 *            NULL pointer
 */

static int check_retval(void *returnvalue, const char *funcname, int opt)
{
  int *retval;
  /* Check if SUNDIALS function returned NULL pointer - no memory allocated */
  if (opt == 0 && returnvalue == NULL) {
    fprintf(stderr,
            "\nSUNDIALS_ERROR: %s() failed - returned NULL pointer\n\n",
            funcname);
    return(1);
  } else if (opt == 1) {
    /* Check if retval < 0 */
    retval = (int *) returnvalue;
    if (*retval < 0) {
      fprintf(stderr,
              "\nSUNDIALS_ERROR: %s() failed with retval = %d\n\n",
              funcname, *retval);
      return(1);
    }
  } else if (opt == 2 && returnvalue == NULL) {
    /* Check if function returned NULL pointer - no memory allocated */
    fprintf(stderr,
            "\nMEMORY_ERROR: %s() failed - returned NULL pointer\n\n",
            funcname);
    return(1);
  }

  return(0);
}

/* compare the solution at the final time 4e10s to a reference solution computed
   using a relative tolerance of 1e-8 and absoltue tolerance of 1e-14 */
static int check_ans(N_Vector y, realtype t, realtype rtol, N_Vector atol)
{
  int      passfail=0;        /* answer pass (0) or fail (1) retval */
  N_Vector ref;               /* reference solution vector        */
  N_Vector ewt;               /* error weight vector              */
  realtype err;               /* wrms error                       */

  /* create reference solution and error weight vectors */
  ref = N_VClone(y);
  ewt = N_VClone(y);

  /* set the reference solution data */
  NV_Ith_S(ref,0) = RCONST(5.2083474251394888e-08);
  NV_Ith_S(ref,1) = RCONST(2.0833390772616859e-13);
  NV_Ith_S(ref,2) = RCONST(9.9999994791631752e-01);

  /* compute the error weight vector, loosen atol */
  N_VAbs(ref, ewt);
  N_VLinearSum(rtol, ewt, RCONST(10.0), atol, ewt);
  if (N_VMin(ewt) <= ZERO) {
    fprintf(stderr, "\nSUNDIALS_ERROR: check_ans failed - ewt <= 0\n\n");
    return(-1);
  }
  N_VInv(ewt, ewt);

  /* compute the solution error */
  N_VLinearSum(ONE, y, -ONE, ref, ref);
  err = N_VWrmsNorm(ref, ewt);

  /* is the solution within the tolerances? */
  passfail = (err < ONE) ? 0 : 1;

  if (passfail) {
    fprintf(stdout, "\nSUNDIALS_WARNING: check_ans error=%"GSYM"\n\n", err);
  }

  /* Free vectors */
  N_VDestroy(ref);
  N_VDestroy(ewt);

  return(passfail);
}