int calculate_abundances_(realtype *abundance, realtype *rate, realtype *density,
realtype *temperature, int *npart, int *nspec, int *nreac)
{
int neq = *nspec-1; /* Number of ODEs in the system */
realtype t0, t, tout; /* Initial, current and output times */
realtype *data; /* Array pointer to access data stored in vectors*/
N_Vector y; /* Vector of dependent variables that CVODE is to solve */
User_Data user_data; /* Data to be passed to the solver routines */
FILE *cvoderr; /* Log file for CVODE error messages */
void *cvode_mem; /* Memory allocated to the CVODE solver */
long int mxstep; /* Maximum number of internal steps */
int flag, status, nfails; /* CVODE return flag, status and failure counter */
/* Define the necessary external variables contained within the Fortran module CHEMISTRY_MODULE */
extern realtype chemistry_module_mp_relative_abundance_tolerance_ ; /* Relative error tolerance */
extern realtype chemistry_module_mp_absolute_abundance_tolerance_ ; /* Absolute error tolerance */
/* Define the necessary external variables contained within the Fortran module GLOBAL_MODULE */
extern realtype global_module_mp_start_time_; /* Start time for the chemical evolution (yr) */
extern realtype global_module_mp_end_time_; /* End time for the chemical evolution (yr) */
extern int global_module_mp_nelect_; /* Species index number for electron */
realtype reltol = chemistry_module_mp_relative_abundance_tolerance_;
realtype abstol = chemistry_module_mp_absolute_abundance_tolerance_;
realtype start_time = global_module_mp_start_time_;
realtype end_time = global_module_mp_end_time_;
realtype seconds_in_year = RCONST(3.1556926e7); /* Convert from years to seconds */
int nelect = global_module_mp_nelect_-1;
double cpu_start, cpu_end; /* CPU times */
#ifdef OPENMP
int nthread, thread; /* Number of threads and current thread number */
#endif
int n, i;
/* Open the error log files */
stderr = fopen("main.log", "a");
cvoderr = fopen("cvode.log", "a");
/* Specify the maximum number of internal steps */
mxstep = 10000000;
/* Initialize the global status flag */
status = 0;
#ifdef OPENMP
cpu_start = omp_get_wtime();
#else
cpu_start = clock();
#endif
#pragma omp parallel for default(none) schedule(dynamic) \
shared(npart, nspec, nreac, nelect, nthread, abundance, rate, density, temperature) \
shared(neq, start_time, end_time, reltol, abstol, mxstep, status, cvoderr, stderr) \
shared(seconds_in_year) \
private(i, t0, tout, t, y, data, user_data, cvode_mem, flag, nfails)
for (n = 0; n < *npart; n++) {
/* Store the number of threads being used */
#ifdef OPENMP
if (n == 0) nthread = omp_get_num_threads();
#endif
/* Reset the integration failure counter */
nfails = 0;
/* Specify the start and end time of the integration (in seconds) */
t0 = start_time*seconds_in_year;
tout = end_time*seconds_in_year;
/* Create a serial vector of length NEQ to contain the abundances */
y = NULL;
y = N_VNew_Serial(neq);
if (check_flag((void *)y, "N_VNew_Serial", 0)) status = 1;
/* Initialize y from the abundance array */
data = NV_DATA_S(y);
for (i = 0; i < neq; i++) {
#ifdef LOG_ODES
if (abundance[n*(*nspec)+i] > 0) data[i] = log(abundance[n*(*nspec)+i]);
else data[i] = log(abstol*abstol);
#else
data[i] = abundance[n*(*nspec)+i];
#endif
}
/* Create and allocate memory to user_data to contain the rates */
user_data = NULL;
user_data = (User_Data) malloc(sizeof *user_data);
if(check_flag((void *)user_data, "malloc", 2)) status = 1;
/* Initialize user_data with the array of reaction rate coefficients,
* the total number density, gas temperature and electron abundance */
user_data->rate = &rate[n*(*nreac)];
user_data->n_H = density[n];
user_data->T_g = temperature[n];
user_data->x_e = abundance[n*(*nspec)+nelect];
/* Call CVodeCreate to create the solver memory and specify the
* use of Backward Differentiation Formula and Newton iteration */
cvode_mem = NULL;
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
if (check_flag((void *)cvode_mem, "CVodeCreate", 0)) status = 1;
/* Call CVodeSetErrFile to direct all error messages to the log file */
flag = CVodeSetErrFile(cvode_mem, cvoderr);
if (check_flag(&flag, "CVodeSetErrFile", 1)) status = 1;
/* Call CVodeInit to initialize the integrator memory and specify the
* right hand side function in ydot = f(t,y), the inital time t0, and
* the initial dependent variable vector y */
flag = CVodeInit(cvode_mem, f, t0, y);
if (check_flag(&flag, "CVodeInit", 1)) status = 1;
/* Call CVodeSStolerances to set the relative and absolute tolerances */
flag = CVodeSStolerances(cvode_mem, reltol, abstol);
if (check_flag(&flag, "CVodeSStolerances", 1)) status = 1;
/* Call CVodeSetMaxNumSteps to set the maximum number of steps */
flag = CVodeSetMaxNumSteps(cvode_mem, mxstep);
if (check_flag(&flag, "CVodeSetMaxNumSteps", 1)) status = 1;
/* Specify the user-defined data to be passed to the various routines */
flag = CVodeSetUserData(cvode_mem, user_data);
if (check_flag(&flag, "CVodeSetUserData", 1)) status = 1;
/* Specify that the CVDense direct dense linear solver is to be used */
flag = CVDense(cvode_mem, neq);
if (check_flag(&flag, "CVDense", 1)) status = 1;
/* Specify that a user-supplied Jacobian routine (Jac) is to be used */
/* flag = CVDlsSetDenseJacFn(cvode_mem, Jac); */
/* if (check_flag(&flag, "CVDlsSetDenseJacFn", 1)) status = 1; */
tout = 1.0e-4*seconds_in_year;
do { /* Call CVode, check the return status and loop until the end time is reached */
flag = CVode(cvode_mem, tout, y, &t, CV_NORMAL);
#pragma omp critical (status)
if (flag == 0) {
if (nfails > 0) {
fprintf(cvoderr, "Call to CVODE successful: particle = %d, t = %8.2le yr, # steps = %ld\n\n", n, t/seconds_in_year, mxstep);
}
}
else {
nfails++;
if (flag == -1) {
if (nfails < 5) {
fprintf(cvoderr, " Particle %d: Doubling mxstep and continuing the integration.\n\n", n);
flag = CVodeSetMaxNumSteps(cvode_mem, mxstep);
if (check_flag(&flag, "CVodeSetMaxNumSteps", 1)) status = 1;
}
else {
fprintf(stderr, " WARNING! CVODE solver failed: flag = %d\n", flag);
fprintf(cvoderr, "ERROR! Fifth failure - aborting integration\n\n");
fprintf(cvoderr, "-----------------------------------------------\n");
fprintf(cvoderr, "CVODE Parameters:\n\n");
fprintf(cvoderr, "Particle %d\n\n", n);
fprintf(cvoderr, "Before:\n");
fprintf(cvoderr, "flag = %d\n", 0);
fprintf(cvoderr, "t = %8.2le yr\n", start_time);
fprintf(cvoderr, "tout = %8.2le yr\n", end_time);
fprintf(cvoderr, "dt = %8.2le yr\n\n", end_time-start_time);
fprintf(cvoderr, "After:\n");
fprintf(cvoderr, "flag = %d\n", flag);
fprintf(cvoderr, "t = %8.2le yr\n", t/seconds_in_year);
fprintf(cvoderr, "tout = %8.2le yr\n", tout/seconds_in_year);
fprintf(cvoderr, "dt = %8.2le yr\n", (tout-t)/seconds_in_year);
fprintf(cvoderr, "-----------------------------------------------\n\n");
status = flag;
}
}
else if (flag == -4) {
if (nfails < 5) {
fprintf(cvoderr, " Particle %d: Attempting to continue the integration using the same parameters.\n\n", n);
}
else {
fprintf(stderr, " WARNING! CVODE solver failed: flag = %d\n", flag);
fprintf(cvoderr, "ERROR! Fifth failure - aborting integration\n\n");
fprintf(cvoderr, "-----------------------------------------------\n");
fprintf(cvoderr, "CVODE Parameters:\n\n");
fprintf(cvoderr, "Particle %d\n\n", n);
fprintf(cvoderr, "Before:\n");
fprintf(cvoderr, "flag = %d\n", 0);
fprintf(cvoderr, "t = %8.2le yr\n", start_time);
fprintf(cvoderr, "tout = %8.2le yr\n", end_time);
fprintf(cvoderr, "dt = %8.2le yr\n\n", end_time-start_time);
fprintf(cvoderr, "After:\n");
fprintf(cvoderr, "flag = %d\n", flag);
fprintf(cvoderr, "t = %8.2le yr\n", t/seconds_in_year);
fprintf(cvoderr, "tout = %8.2le yr\n", tout/seconds_in_year);
fprintf(cvoderr, "dt = %8.2le yr\n", (tout-t)/seconds_in_year);
fprintf(cvoderr, "-----------------------------------------------\n\n");
status = flag;
}
}
else {
fprintf(stderr, " WARNING! CVODE solver failed: flag = %d\n", flag);
fprintf(cvoderr, "ERROR! CVODE failed with the following parameters:\n\n");
fprintf(cvoderr, "-----------------------------------------------\n");
fprintf(cvoderr, "CVODE Parameters:\n\n");
fprintf(cvoderr, "Particle %d\n\n", n);
fprintf(cvoderr, "Before:\n");
fprintf(cvoderr, "flag = %d\n", 0);
fprintf(cvoderr, "t = %8.2le yr\n", start_time);
fprintf(cvoderr, "tout = %8.2le yr\n", end_time);
fprintf(cvoderr, "dt = %8.2le yr\n\n", end_time-start_time);
fprintf(cvoderr, "After:\n");
fprintf(cvoderr, "flag = %d\n", flag);
fprintf(cvoderr, "t = %8.2le yr\n", t/seconds_in_year);
fprintf(cvoderr, "tout = %8.2le yr\n", tout/seconds_in_year);
fprintf(cvoderr, "dt = %8.2le yr\n", (tout-t)/seconds_in_year);
fprintf(cvoderr, "-----------------------------------------------\n\n");
status = flag;
nfails = 5;
}
}
tout = tout*10;
if (tout > end_time*seconds_in_year) tout = end_time*seconds_in_year;
} while (t < tout && nfails < 5);
/* Store the output values in the abundance array */
data = NV_DATA_S(y);
for (i = 0; i < neq; i++) {
#ifdef LOG_ODES
abundance[n*(*nspec)+i] = exp(data[i]);
#else
abundance[n*(*nspec)+i] = data[i];
#endif
if(abundance[n*(*nspec)+i] < abstol) abundance[n*(*nspec)+i] = 0;
}
abundance[n*(*nspec)+nelect] = user_data->x_e;
/* Free y vector memory allocation */
N_VDestroy_Serial(y);
/* Free user_data memory allocation */
free(user_data);
/* Free integrator memory allocation */
CVodeFree(&cvode_mem);
} /* End of for-loop over particles */
#ifdef OPENMP
cpu_end = omp_get_wtime();
#else
cpu_end = clock();
#endif
/* Close the error log files */
fclose(cvoderr);
fclose(stderr);
if (status != 0) {
fprintf(stdout, "\n ERROR! Calculation of abundances failed with status = %d\n\n", status);
#ifdef DEBUG
fprintf(stdout, " Elapsed time = %0.3f seconds\n", cpu_end-cpu_start);
#ifdef OPENMP
fprintf(stdout, " Threads used = %d (maximum %d)\n\n", nthread, omp_get_max_threads());
#endif
#endif
}
else {
#ifdef DEBUG
fprintf(stdout, " --> Elapsed time = %0.3f seconds\n", cpu_end-cpu_start);
#ifdef OPENMP
fprintf(stdout, " --> Threads used = %d (maximum %d)\n", nthread, omp_get_max_threads());
#endif
#endif
}
return(status);
}
void SundialsCvode::initialize()
{
int flag = 0;
if (_initialized) {
// Starting over with a new IC, but the same ODE
flag = CVodeReInit(sundialsMem, t0, y.forSundials());
if (check_flag(&flag, "CVodeReInit", 1)) {
throw DebugException("SundialsCvode::reInitialize: error in CVodeReInit");
}
CVodeSetMaxNumSteps(sundialsMem, maxNumSteps);
CVodeSetMinStep(sundialsMem, minStep);
return;
}
// On the first call to initialize, need to allocate and set up
// the Sundials solver, set tolerances and link the ODE functions
sundialsMem = CVodeCreate(linearMultistepMethod, nonlinearSolverMethod);
if (check_flag((void *)sundialsMem, "CVodeCreate", 0)) {
throw DebugException("SundialsCvode::initialize: error in CVodeCreate");
}
flag = CVodeInit(sundialsMem, f, t0, y.forSundials());
if (check_flag(&flag, "CVodeMalloc", 1)) {
throw DebugException("SundialsCvode::initialize: error in CVodeMalloc");
}
CVodeSVtolerances(sundialsMem, reltol, abstol.forSundials());
CVodeSetUserData(sundialsMem, theODE);
CVodeSetMaxNumSteps(sundialsMem, maxNumSteps);
CVodeSetMinStep(sundialsMem, minStep);
if (findRoots) {
rootsFound.resize(nRoots);
// Call CVodeRootInit to specify the root function g with nRoots components
flag = CVodeRootInit(sundialsMem, nRoots, g);
if (check_flag(&flag, "CVodeRootInit", 1)) {
throw DebugException("SundialsCvode::initialize: error in CVodeRootInit");
}
}
if (bandwidth_upper == -1 && bandwidth_lower == -1) {
// Call CVDense to specify the CVDENSE dense linear solver
flag = CVDense(sundialsMem, nEq);
if (check_flag(&flag, "CVDense", 1)) {
throw DebugException("SundialsCvode::initialize: error in CVDense");
}
// Set the Jacobian routine to denseJac (user-supplied)
flag = CVDlsSetDenseJacFn(sundialsMem, denseJac);
if (check_flag(&flag, "CVDlsSetDenseJacFn", 1)) {
throw DebugException("SundialsCvode::initialize: error in CVDlsSetDenseJacFn");
}
} else {
// Call CVDense to specify the CVBAND Banded linear solver
flag = CVBand(sundialsMem, nEq, bandwidth_upper, bandwidth_lower);
if (check_flag(&flag, "CVBand", 1)) {
throw DebugException("SundialsCvode::initialize: error in CVBand");
}
// Set the Jacobian routine to bandJac (user-supplied)
flag = CVDlsSetBandJacFn(sundialsMem, bandJac);
if (check_flag(&flag, "CVDlsSetBandJacFn", 1)) {
throw DebugException("SundialsCvode::initialize: error in CVDlsSetBandJacFn");
}
}
_initialized = true;
}
int main(int argc, char *argv[])
{
realtype dx, reltol, abstol, t, tout, umax;
N_Vector u;
UserData data;
void *cvode_mem;
int iout, flag, my_pe, npes;
long int local_N, nperpe, nrem, my_base, nst;
MPI_Comm comm;
u = NULL;
data = NULL;
cvode_mem = NULL;
/* Get processor number, total number of pe's, and my_pe. */
MPI_Init(&argc, &argv);
comm = MPI_COMM_WORLD;
MPI_Comm_size(comm, &npes);
MPI_Comm_rank(comm, &my_pe);
/* Set local vector length. */
nperpe = NEQ/npes;
nrem = NEQ - npes*nperpe;
local_N = (my_pe < nrem) ? nperpe+1 : nperpe;
my_base = (my_pe < nrem) ? my_pe*local_N : my_pe*nperpe + nrem;
data = (UserData) malloc(sizeof *data); /* Allocate data memory */
if(check_flag((void *)data, "malloc", 2, my_pe)) MPI_Abort(comm, 1);
data->comm = comm;
data->npes = npes;
data->my_pe = my_pe;
u = N_VNew_Parallel(comm, local_N, NEQ); /* Allocate u vector */
if(check_flag((void *)u, "N_VNew", 0, my_pe)) MPI_Abort(comm, 1);
reltol = ZERO; /* Set the tolerances */
abstol = ATOL;
dx = data->dx = XMAX/((realtype)(MX+1)); /* Set grid coefficients in data */
data->hdcoef = RCONST(1.0)/(dx*dx);
data->hacoef = RCONST(0.5)/(RCONST(2.0)*dx);
SetIC(u, dx, local_N, my_base); /* Initialize u vector */
/* Call CVodeCreate to create the solver memory and specify the
* Adams-Moulton LMM and the use of a functional iteration */
cvode_mem = CVodeCreate(CV_ADAMS, CV_NEWTON);
if(check_flag((void *)cvode_mem, "CVodeCreate", 0, my_pe)) MPI_Abort(comm, 1);
flag = CVodeSetUserData(cvode_mem, data);
if(check_flag(&flag, "CVodeSetUserData", 1, my_pe)) MPI_Abort(comm, 1);
/* Call CVodeInit to initialize the integrator memory and specify the
* user's right hand side function in u'=f(t,u), the inital time T0, and
* the initial dependent variable vector u. */
flag = CVodeInit(cvode_mem, f, T0, u);
if(check_flag(&flag, "CVodeInit", 1, my_pe)) return(1);
/* Call CVodeSStolerances to specify the scalar relative tolerance
* and scalar absolute tolerances */
flag = CVodeSStolerances(cvode_mem, reltol, abstol);
if (check_flag(&flag, "CVodeSStolerances", 1, my_pe)) return(1);
flag = CVDiag(cvode_mem);
if (check_flag(&flag, "CVDiag", 1, my_pe)) return(1);
if (my_pe == 0) PrintIntro(npes);
umax = N_VMaxNorm(u);
if (my_pe == 0) {
t = T0;
PrintData(t, umax, 0);
}
/* In loop over output points, call CVode, print results, test for error */
for (iout=1, tout=T1; iout <= NOUT; iout++, tout += DTOUT) {
flag = CVode(cvode_mem, tout, u, &t, CV_NORMAL);
if(check_flag(&flag, "CVode", 1, my_pe)) break;
umax = N_VMaxNorm(u);
flag = CVodeGetNumSteps(cvode_mem, &nst);
check_flag(&flag, "CVodeGetNumSteps", 1, my_pe);
if (my_pe == 0) PrintData(t, umax, nst);
}
if (my_pe == 0)
PrintFinalStats(cvode_mem); /* Print some final statistics */
N_VDestroy_Parallel(u); /* Free the u vector */
CVodeFree(&cvode_mem); /* Free the integrator memory */
free(data); /* Free user data */
MPI_Finalize();
return(0);
}
int Solver::init(rhsfunc f, int argc, char **argv, bool restarting, int nout, real tstep)
{
#ifdef CHECK
int msg_point = msg_stack.push("Initialising CVODE solver");
#endif
/// Call the generic initialisation first
if(GenericSolver::init(f, argc, argv, restarting, nout, tstep))
return 1;
// Save nout and tstep for use in run
NOUT = nout;
TIMESTEP = tstep;
output.write("Initialising SUNDIALS' CVODE solver\n");
// Set the rhs solver function
func = f;
// Calculate number of variables (in generic_solver)
int local_N = getLocalN();
// Get total problem size
int neq;
if(MPI_Allreduce(&local_N, &neq, 1, MPI_INT, MPI_SUM, MPI_COMM_WORLD)) {
output.write("\tERROR: MPI_Allreduce failed!\n");
return 1;
}
output.write("\t3d fields = %d, 2d fields = %d neq=%d, local_N=%d\n",
n3Dvars(), n2Dvars(), neq, local_N);
// Allocate memory
if((uvec = N_VNew_Parallel(MPI_COMM_WORLD, local_N, neq)) == NULL)
bout_error("ERROR: SUNDIALS memory allocation failed\n");
// Put the variables into uvec
if(save_vars(NV_DATA_P(uvec)))
bout_error("\tERROR: Initial variable value not set\n");
/// Get options
real abstol, reltol;
int maxl;
int mudq, mldq;
int mukeep, mlkeep;
bool use_precon, use_jacobian;
real max_timestep;
bool adams_moulton, func_iter; // Time-integration method
options.setSection("solver");
options.get("mudq", mudq, n3Dvars()*(MXSUB+2));
options.get("mldq", mldq, n3Dvars()*(MXSUB+2));
options.get("mukeep", mukeep, n3Dvars()+n2Dvars());
options.get("mlkeep", mlkeep, n3Dvars()+n2Dvars());
options.get("ATOL", abstol, 1.0e-12);
options.get("RTOL", reltol, 1.0e-5);
options.get("maxl", maxl, 5);
options.get("use_precon", use_precon, false);
options.get("use_jacobian", use_jacobian, false);
options.get("max_timestep", max_timestep, -1.);
int mxsteps; // Maximum number of steps to take between outputs
options.get("pvode_mxstep", mxsteps, 500);
options.get("adams_moulton", adams_moulton, false);
int lmm = CV_BDF;
if(adams_moulton) {
// By default use functional iteration for Adams-Moulton
lmm = CV_ADAMS;
output.write("\tUsing Adams-Moulton implicit multistep method\n");
options.get("func_iter", func_iter, true);
}else {
output.write("\tUsing BDF method\n");
// Use Newton iteration for BDF
options.get("func_iter", func_iter, false);
}
int iter = CV_NEWTON;
if(func_iter)
iter = CV_FUNCTIONAL;
// Call CVodeCreate
if((cvode_mem = CVodeCreate(lmm, iter)) == NULL)
bout_error("ERROR: CVodeCreate failed\n");
if( CVodeSetUserData(cvode_mem, this) < 0 ) // For callbacks, need pointer to solver object
bout_error("ERROR: CVodeSetUserData failed\n");
if( CVodeInit(cvode_mem, cvode_rhs, simtime, uvec) < 0 )
bout_error("ERROR: CVodeInit failed\n");
if( CVodeSStolerances(cvode_mem, reltol, abstol) < 0 )
bout_error("ERROR: CVodeSStolerances failed\n");
CVodeSetMaxNumSteps(cvode_mem, mxsteps);
if(max_timestep > 0.0) {
// Setting a maximum timestep
CVodeSetMaxStep(cvode_mem, max_timestep);
}
/// Newton method can include Preconditioners and Jacobian function
if(!func_iter) {
output.write("\tUsing Newton iteration\n");
/// Set Preconditioner
if(use_precon) {
if( CVSpgmr(cvode_mem, PREC_LEFT, maxl) != CVSPILS_SUCCESS )
bout_error("ERROR: CVSpgmr failed\n");
if(prefunc == NULL) {
output.write("\tUsing BBD preconditioner\n");
if( CVBBDPrecInit(cvode_mem, local_N, mudq, mldq,
mukeep, mlkeep, ZERO, cvode_bbd_rhs, NULL) )
bout_error("ERROR: CVBBDPrecInit failed\n");
}else {
output.write("\tUsing user-supplied preconditioner\n");
if( CVSpilsSetPreconditioner(cvode_mem, NULL, cvode_pre) )
bout_error("ERROR: CVSpilsSetPreconditioner failed\n");
}
}else {
// Not using preconditioning
output.write("\tNo preconditioning\n");
if( CVSpgmr(cvode_mem, PREC_NONE, maxl) != CVSPILS_SUCCESS )
bout_error("ERROR: CVSpgmr failed\n");
}
/// Set Jacobian-vector multiplication function
if((use_jacobian) && (jacfunc != NULL)) {
output.write("\tUsing user-supplied Jacobian function\n");
if( CVSpilsSetJacTimesVecFn(cvode_mem, cvode_jac) != CVSPILS_SUCCESS )
bout_error("ERROR: CVSpilsSetJacTimesVecFn failed\n");
}else
output.write("\tUsing difference quotient approximation for Jacobian\n");
}else {
output.write("\tUsing Functional iteration\n");
}
#ifdef CHECK
msg_stack.pop(msg_point);
#endif
return(0);
}
void CvodeSolver::initialize(const double &pVoiStart,
const int &pRatesStatesCount, double *pConstants,
double *pRates, double *pStates,
double *pAlgebraic,
ComputeRatesFunction pComputeRates)
{
if (!mSolver) {
// Retrieve some of the CVODE properties
double maximumStep = MaximumStepDefaultValue;
int maximumNumberOfSteps = MaximumNumberOfStepsDefaultValue;
QString integrationMethod = IntegrationMethodDefaultValue;
QString iterationType = IterationTypeDefaultValue;
QString linearSolver = LinearSolverDefaultValue;
QString preconditioner = PreconditionerDefaultValue;
int upperHalfBandwidth = UpperHalfBandwidthDefaultValue;
int lowerHalfBandwidth = LowerHalfBandwidthDefaultValue;
double relativeTolerance = RelativeToleranceDefaultValue;
double absoluteTolerance = AbsoluteToleranceDefaultValue;
if (mProperties.contains(MaximumStepId)) {
maximumStep = mProperties.value(MaximumStepId).toDouble();
} else {
emit error(QObject::tr("the 'maximum step' property value could not be retrieved"));
return;
}
if (mProperties.contains(MaximumNumberOfStepsId)) {
maximumNumberOfSteps = mProperties.value(MaximumNumberOfStepsId).toInt();
} else {
emit error(QObject::tr("the 'maximum number of steps' property value could not be retrieved"));
return;
}
if (mProperties.contains(IntegrationMethodId)) {
integrationMethod = mProperties.value(IntegrationMethodId).toString();
} else {
emit error(QObject::tr("the 'integration method' property value could not be retrieved"));
return;
}
if (mProperties.contains(IterationTypeId)) {
iterationType = mProperties.value(IterationTypeId).toString();
if (!iterationType.compare(NewtonIteration)) {
// We are dealing with a Newton iteration, so retrieve and check
// its linear solver
if (mProperties.contains(LinearSolverId)) {
linearSolver = mProperties.value(LinearSolverId).toString();
bool needUpperAndLowerHalfBandwidths = false;
if ( !linearSolver.compare(DenseLinearSolver)
|| !linearSolver.compare(DiagonalLinearSolver)) {
// We are dealing with a dense/diagonal linear solver,
// so nothing more to do
} else if (!linearSolver.compare(BandedLinearSolver)) {
// We are dealing with a banded linear solver, so we
// need both an upper and a lower half bandwidth
needUpperAndLowerHalfBandwidths = true;
} else {
// We are dealing with a GMRES/Bi-CGStab/TFQMR linear
// solver, so retrieve and check its preconditioner
if (mProperties.contains(PreconditionerId)) {
preconditioner = mProperties.value(PreconditionerId).toString();
} else {
emit error(QObject::tr("the 'preconditioner' property value could not be retrieved"));
return;
}
if (!preconditioner.compare(BandedPreconditioner)) {
// We are dealing with a banded preconditioner, so
// we need both an upper and a lower half bandwidth
needUpperAndLowerHalfBandwidths = true;
}
}
if (needUpperAndLowerHalfBandwidths) {
if (mProperties.contains(UpperHalfBandwidthId)) {
upperHalfBandwidth = mProperties.value(UpperHalfBandwidthId).toInt();
if ( (upperHalfBandwidth < 0)
|| (upperHalfBandwidth >= pRatesStatesCount)) {
emit error(QObject::tr("the 'upper half-bandwidth' property must have a value between 0 and %1").arg(pRatesStatesCount-1));
return;
}
} else {
emit error(QObject::tr("the 'upper half-bandwidth' property value could not be retrieved"));
return;
}
if (mProperties.contains(LowerHalfBandwidthId)) {
lowerHalfBandwidth = mProperties.value(LowerHalfBandwidthId).toInt();
if ( (lowerHalfBandwidth < 0)
|| (lowerHalfBandwidth >= pRatesStatesCount)) {
emit error(QObject::tr("the 'lower half-bandwidth' property must have a value between 0 and %1").arg(pRatesStatesCount-1));
return;
}
} else {
emit error(QObject::tr("the 'lower half-bandwidth' property value could not be retrieved"));
return;
}
}
} else {
emit error(QObject::tr("the 'linear solver' property value could not be retrieved"));
return;
}
}
} else {
emit error(QObject::tr("the 'iteration type' property value could not be retrieved"));
return;
}
if (mProperties.contains(RelativeToleranceId)) {
relativeTolerance = mProperties.value(RelativeToleranceId).toDouble();
if (relativeTolerance < 0) {
emit error(QObject::tr("the 'relative tolerance' property must have a value greater than or equal to 0"));
return;
}
} else {
emit error(QObject::tr("the 'relative tolerance' property value could not be retrieved"));
return;
}
if (mProperties.contains(AbsoluteToleranceId)) {
absoluteTolerance = mProperties.value(AbsoluteToleranceId).toDouble();
if (absoluteTolerance < 0) {
emit error(QObject::tr("the 'absolute tolerance' property must have a value greater than or equal to 0"));
return;
}
} else {
emit error(QObject::tr("the 'absolute tolerance' property value could not be retrieved"));
return;
}
if (mProperties.contains(InterpolateSolutionId)) {
mInterpolateSolution = mProperties.value(InterpolateSolutionId).toBool();
} else {
emit error(QObject::tr("the 'interpolate solution' property value could not be retrieved"));
return;
}
// Initialise the ODE solver itself
OpenCOR::CoreSolver::CoreOdeSolver::initialize(pVoiStart,
pRatesStatesCount,
pConstants, pRates,
pStates, pAlgebraic,
pComputeRates);
// Create the states vector
mStatesVector = N_VMake_Serial(pRatesStatesCount, pStates);
// Create the CVODE solver
bool newtonIteration = !iterationType.compare(NewtonIteration);
mSolver = CVodeCreate(!integrationMethod.compare(BdfMethod)?CV_BDF:CV_ADAMS,
newtonIteration?CV_NEWTON:CV_FUNCTIONAL);
// Use our own error handler
CVodeSetErrHandlerFn(mSolver, errorHandler, this);
// Initialise the CVODE solver
CVodeInit(mSolver, rhsFunction, pVoiStart, mStatesVector);
// Set some user data
mUserData = new CvodeSolverUserData(pConstants, pAlgebraic,
pComputeRates);
CVodeSetUserData(mSolver, mUserData);
// Set the maximum step
CVodeSetMaxStep(mSolver, maximumStep);
// Set the maximum number of steps
CVodeSetMaxNumSteps(mSolver, maximumNumberOfSteps);
// Set the linear solver, if needed
if (newtonIteration) {
if (!linearSolver.compare(DenseLinearSolver)) {
CVDense(mSolver, pRatesStatesCount);
} else if (!linearSolver.compare(BandedLinearSolver)) {
CVBand(mSolver, pRatesStatesCount, upperHalfBandwidth, lowerHalfBandwidth);
} else if (!linearSolver.compare(DiagonalLinearSolver)) {
CVDiag(mSolver);
} else {
// We are dealing with a GMRES/Bi-CGStab/TFQMR linear solver
if (!preconditioner.compare(BandedPreconditioner)) {
if (!linearSolver.compare(GmresLinearSolver))
CVSpgmr(mSolver, PREC_LEFT, 0);
else if (!linearSolver.compare(BiCgStabLinearSolver))
CVSpbcg(mSolver, PREC_LEFT, 0);
else
CVSptfqmr(mSolver, PREC_LEFT, 0);
CVBandPrecInit(mSolver, pRatesStatesCount, upperHalfBandwidth, lowerHalfBandwidth);
} else {
if (!linearSolver.compare(GmresLinearSolver))
CVSpgmr(mSolver, PREC_NONE, 0);
else if (!linearSolver.compare(BiCgStabLinearSolver))
CVSpbcg(mSolver, PREC_NONE, 0);
else
CVSptfqmr(mSolver, PREC_NONE, 0);
}
}
}
// Set the relative and absolute tolerances
CVodeSStolerances(mSolver, relativeTolerance, absoluteTolerance);
} else {
// Reinitialise the CVODE object
CVodeReInit(mSolver, pVoiStart, mStatesVector);
}
}
/** \brief Call the ODE solver.
*
* \param neq The number of equations.
* \param x_f A pointer to a vector of \c neq variables, giving the
* initial state vector on entry and the final state vector on exit.
* \param abstol_f A pointer to a vector of \c neq variables, giving
* the absolute error tolerance for the corresponding state vector
* component.
* \param reltol_f The scalar relative tolerance.
* \param t_initial_f The initial time (s).
* \param t_final_f The final time (s).
* \return A result code (0 is success).
*/
int condense_solver(int neq, double *x_f, double *abstol_f, double reltol_f,
double t_initial_f, double t_final_f)
{
realtype reltol, t_initial, t_final, t, tout;
N_Vector y, abstol;
void *cvode_mem;
CVodeMem cv_mem;
int flag, i, pretype, maxl;
realtype *y_data, *abstol_data;
y = abstol = NULL;
cvode_mem = NULL;
y = N_VNew_Serial(neq);
if (condense_check_flag((void *)y, "N_VNew_Serial", 0))
return PMC_CONDENSE_SOLVER_INIT_Y;
abstol = N_VNew_Serial(neq);
if (condense_check_flag((void *)abstol, "N_VNew_Serial", 0))
return PMC_CONDENSE_SOLVER_INIT_ABSTOL;
y_data = NV_DATA_S(y);
abstol_data = NV_DATA_S(abstol);
for (i = 0; i < neq; i++) {
y_data[i] = x_f[i];
abstol_data[i] = abstol_f[i];
}
reltol = reltol_f;
t_initial = t_initial_f;
t_final = t_final_f;
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
if (condense_check_flag((void *)cvode_mem, "CVodeCreate", 0))
return PMC_CONDENSE_SOLVER_INIT_CVODE_MEM;
flag = CVodeInit(cvode_mem, condense_vf, t_initial, y);
if (condense_check_flag(&flag, "CVodeInit", 1))
return PMC_CONDENSE_SOLVER_INIT_CVODE;
flag = CVodeSVtolerances(cvode_mem, reltol, abstol);
if (condense_check_flag(&flag, "CVodeSVtolerances", 1))
return PMC_CONDENSE_SOLVER_SVTOL;
flag = CVodeSetMaxNumSteps(cvode_mem, 100000);
if (condense_check_flag(&flag, "CVodeSetMaxNumSteps", 1))
return PMC_CONDENSE_SOLVER_SET_MAX_STEPS;
/*******************************************************/
// dense solver
//flag = CVDense(cvode_mem, neq);
//if (condense_check_flag(&flag, "CVDense", 1)) return(1);
/*******************************************************/
/*******************************************************/
// iterative solver
//pretype = PREC_LEFT;
//maxl = 0;
//flag = CVSptfqmr(cvode_mem, pretype, maxl);
//if (condense_check_flag(&flag, "CVSptfqmr", 1)) return(1);
//flag = CVSpilsSetJacTimesVecFn(cvode_mem, condense_jtimes);
//if (condense_check_flag(&flag, "CVSpilsSetJacTimesVecFn", 1)) return(1);
//flag = CVSpilsSetPreconditioner(cvode_mem, NULL, condense_prec);
//if (condense_check_flag(&flag, "CVSpilsSetPreconditioner", 1)) return(1);
/*******************************************************/
/*******************************************************/
// explicit solver
cv_mem = (CVodeMem)cvode_mem;
cv_mem->cv_linit = condense_solver_Init;
cv_mem->cv_lsetup = condense_solver_Setup;
cv_mem->cv_lsolve = condense_solver_Solve;
cv_mem->cv_lfree = condense_solver_Free;
/*******************************************************/
t = t_initial;
flag = CVode(cvode_mem, t_final, y, &t, CV_NORMAL);
if (condense_check_flag(&flag, "CVode", 1))
return PMC_CONDENSE_SOLVER_FAIL;
for (i = 0; i < neq; i++) {
x_f[i] = y_data[i];
}
N_VDestroy_Serial(y);
N_VDestroy_Serial(abstol);
CVodeFree(&cvode_mem);
return PMC_CONDENSE_SOLVER_SUCCESS;
}
PetscErrorCode TSSetUp_Sundials(TS ts)
{
TS_Sundials *cvode = (TS_Sundials*)ts->data;
PetscErrorCode ierr;
PetscInt glosize,locsize,i,flag;
PetscScalar *y_data,*parray;
void *mem;
PC pc;
PCType pctype;
PetscBool pcnone;
PetscFunctionBegin;
/* get the vector size */
ierr = VecGetSize(ts->vec_sol,&glosize);CHKERRQ(ierr);
ierr = VecGetLocalSize(ts->vec_sol,&locsize);CHKERRQ(ierr);
/* allocate the memory for N_Vec y */
cvode->y = N_VNew_Parallel(cvode->comm_sundials,locsize,glosize);
if (!cvode->y) SETERRQ(PETSC_COMM_SELF,1,"cvode->y is not allocated");
/* initialize N_Vec y: copy ts->vec_sol to cvode->y */
ierr = VecGetArray(ts->vec_sol,&parray);CHKERRQ(ierr);
y_data = (PetscScalar*) N_VGetArrayPointer(cvode->y);
for (i = 0; i < locsize; i++) y_data[i] = parray[i];
ierr = VecRestoreArray(ts->vec_sol,NULL);CHKERRQ(ierr);
ierr = VecDuplicate(ts->vec_sol,&cvode->update);CHKERRQ(ierr);
ierr = VecDuplicate(ts->vec_sol,&cvode->ydot);CHKERRQ(ierr);
ierr = PetscLogObjectParent((PetscObject)ts,(PetscObject)cvode->update);CHKERRQ(ierr);
ierr = PetscLogObjectParent((PetscObject)ts,(PetscObject)cvode->ydot);CHKERRQ(ierr);
/*
Create work vectors for the TSPSolve_Sundials() routine. Note these are
allocated with zero space arrays because the actual array space is provided
by Sundials and set using VecPlaceArray().
*/
ierr = VecCreateMPIWithArray(PetscObjectComm((PetscObject)ts),1,locsize,PETSC_DECIDE,0,&cvode->w1);CHKERRQ(ierr);
ierr = VecCreateMPIWithArray(PetscObjectComm((PetscObject)ts),1,locsize,PETSC_DECIDE,0,&cvode->w2);CHKERRQ(ierr);
ierr = PetscLogObjectParent((PetscObject)ts,(PetscObject)cvode->w1);CHKERRQ(ierr);
ierr = PetscLogObjectParent((PetscObject)ts,(PetscObject)cvode->w2);CHKERRQ(ierr);
/* Call CVodeCreate to create the solver memory and the use of a Newton iteration */
mem = CVodeCreate(cvode->cvode_type, CV_NEWTON);
if (!mem) SETERRQ(PETSC_COMM_SELF,PETSC_ERR_MEM,"CVodeCreate() fails");
cvode->mem = mem;
/* Set the pointer to user-defined data */
flag = CVodeSetUserData(mem, ts);
if (flag) SETERRQ(PETSC_COMM_SELF,PETSC_ERR_LIB,"CVodeSetUserData() fails");
/* Sundials may choose to use a smaller initial step, but will never use a larger step. */
flag = CVodeSetInitStep(mem,(realtype)ts->time_step);
if (flag) SETERRQ(PetscObjectComm((PetscObject)ts),PETSC_ERR_LIB,"CVodeSetInitStep() failed");
if (cvode->mindt > 0) {
flag = CVodeSetMinStep(mem,(realtype)cvode->mindt);
if (flag) {
if (flag == CV_MEM_NULL) SETERRQ(PetscObjectComm((PetscObject)ts),PETSC_ERR_LIB,"CVodeSetMinStep() failed, cvode_mem pointer is NULL");
else if (flag == CV_ILL_INPUT) SETERRQ(PetscObjectComm((PetscObject)ts),PETSC_ERR_LIB,"CVodeSetMinStep() failed, hmin is nonpositive or it exceeds the maximum allowable step size");
else SETERRQ(PetscObjectComm((PetscObject)ts),PETSC_ERR_LIB,"CVodeSetMinStep() failed");
}
}
if (cvode->maxdt > 0) {
flag = CVodeSetMaxStep(mem,(realtype)cvode->maxdt);
if (flag) SETERRQ(PetscObjectComm((PetscObject)ts),PETSC_ERR_LIB,"CVodeSetMaxStep() failed");
}
/* Call CVodeInit to initialize the integrator memory and specify the
* user's right hand side function in u'=f(t,u), the inital time T0, and
* the initial dependent variable vector cvode->y */
flag = CVodeInit(mem,TSFunction_Sundials,ts->ptime,cvode->y);
if (flag) SETERRQ1(PETSC_COMM_SELF,PETSC_ERR_LIB,"CVodeInit() fails, flag %d",flag);
/* specifies scalar relative and absolute tolerances */
flag = CVodeSStolerances(mem,cvode->reltol,cvode->abstol);
if (flag) SETERRQ1(PETSC_COMM_SELF,PETSC_ERR_LIB,"CVodeSStolerances() fails, flag %d",flag);
/* Specify max num of steps to be taken by cvode in its attempt to reach the next output time */
flag = CVodeSetMaxNumSteps(mem,ts->max_steps);
/* call CVSpgmr to use GMRES as the linear solver. */
/* setup the ode integrator with the given preconditioner */
ierr = TSSundialsGetPC(ts,&pc);CHKERRQ(ierr);
ierr = PCGetType(pc,&pctype);CHKERRQ(ierr);
ierr = PetscObjectTypeCompare((PetscObject)pc,PCNONE,&pcnone);CHKERRQ(ierr);
if (pcnone) {
flag = CVSpgmr(mem,PREC_NONE,0);
if (flag) SETERRQ1(PETSC_COMM_SELF,PETSC_ERR_LIB,"CVSpgmr() fails, flag %d",flag);
} else {
flag = CVSpgmr(mem,PREC_LEFT,cvode->maxl);
if (flag) SETERRQ1(PETSC_COMM_SELF,PETSC_ERR_LIB,"CVSpgmr() fails, flag %d",flag);
/* Set preconditioner and solve routines Precond and PSolve,
and the pointer to the user-defined block data */
flag = CVSpilsSetPreconditioner(mem,TSPrecond_Sundials,TSPSolve_Sundials);
if (flag) SETERRQ1(PETSC_COMM_SELF,PETSC_ERR_LIB,"CVSpilsSetPreconditioner() fails, flag %d", flag);
}
flag = CVSpilsSetGSType(mem, MODIFIED_GS);
if (flag) SETERRQ1(PETSC_COMM_SELF,PETSC_ERR_LIB,"CVSpgmrSetGSType() fails, flag %d",flag);
PetscFunctionReturn(0);
}
int main(int argc, char *argv[])
{
void *cvode_mem;
UserData data;
realtype abstol, reltol, t, tout;
N_Vector y;
int iout, flag;
realtype *pbar;
int is, *plist;
N_Vector *uS;
booleantype sensi, err_con;
int sensi_meth;
pbar = NULL;
plist = NULL;
uS = NULL;
y = NULL;
data = NULL;
cvode_mem = NULL;
/* Process arguments */
ProcessArgs(argc, argv, &sensi, &sensi_meth, &err_con);
/* Problem parameters */
data = AllocUserData();
if(check_flag((void *)data, "AllocUserData", 2)) return(1);
InitUserData(data);
/* Initial states */
y = N_VNew_Serial(NEQ);
if(check_flag((void *)y, "N_VNew_Serial", 0)) return(1);
SetInitialProfiles(y, data->dx, data->dz);
/* Tolerances */
abstol=ATOL;
reltol=RTOL;
/* Create CVODES object */
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
if(check_flag((void *)cvode_mem, "CVodeCreate", 0)) return(1);
flag = CVodeSetUserData(cvode_mem, data);
if(check_flag(&flag, "CVodeSetUserData", 1)) return(1);
flag = CVodeSetMaxNumSteps(cvode_mem, 2000);
if(check_flag(&flag, "CVodeSetMaxNumSteps", 1)) return(1);
/* Allocate CVODES memory */
flag = CVodeInit(cvode_mem, f, T0, y);
if(check_flag(&flag, "CVodeInit", 1)) return(1);
flag = CVodeSStolerances(cvode_mem, reltol, abstol);
if(check_flag(&flag, "CVodeSStolerances", 1)) return(1);
/* Attach CVSPGMR linear solver */
flag = CVSpgmr(cvode_mem, PREC_LEFT, 0);
if(check_flag(&flag, "CVSpgmr", 1)) return(1);
flag = CVSpilsSetPreconditioner(cvode_mem, Precond, PSolve);
if(check_flag(&flag, "CVSpilsSetPreconditioner", 1)) return(1);
printf("\n2-species diurnal advection-diffusion problem\n");
/* Forward sensitivity analysis */
if(sensi) {
plist = (int *) malloc(NS * sizeof(int));
if(check_flag((void *)plist, "malloc", 2)) return(1);
for(is=0; is<NS; is++) plist[is] = is;
pbar = (realtype *) malloc(NS * sizeof(realtype));
if(check_flag((void *)pbar, "malloc", 2)) return(1);
for(is=0; is<NS; is++) pbar[is] = data->p[plist[is]];
uS = N_VCloneVectorArray_Serial(NS, y);
if(check_flag((void *)uS, "N_VCloneVectorArray_Serial", 0)) return(1);
for(is=0;is<NS;is++)
N_VConst(ZERO,uS[is]);
flag = CVodeSensInit1(cvode_mem, NS, sensi_meth, NULL, uS);
if(check_flag(&flag, "CVodeSensInit", 1)) return(1);
flag = CVodeSensEEtolerances(cvode_mem);
if(check_flag(&flag, "CVodeSensEEtolerances", 1)) return(1);
flag = CVodeSetSensErrCon(cvode_mem, err_con);
if(check_flag(&flag, "CVodeSetSensErrCon", 1)) return(1);
flag = CVodeSetSensDQMethod(cvode_mem, CV_CENTERED, ZERO);
if(check_flag(&flag, "CVodeSetSensDQMethod", 1)) return(1);
flag = CVodeSetSensParams(cvode_mem, data->p, pbar, plist);
if(check_flag(&flag, "CVodeSetSensParams", 1)) return(1);
printf("Sensitivity: YES ");
if(sensi_meth == CV_SIMULTANEOUS)
printf("( SIMULTANEOUS +");
else
if(sensi_meth == CV_STAGGERED) printf("( STAGGERED +");
else printf("( STAGGERED1 +");
if(err_con) printf(" FULL ERROR CONTROL )");
else printf(" PARTIAL ERROR CONTROL )");
} else {
printf("Sensitivity: NO ");
}
/* In loop over output points, call CVode, print results, test for error */
printf("\n\n");
printf("========================================================================\n");
printf(" T Q H NST Bottom left Top right \n");
printf("========================================================================\n");
for (iout=1, tout = TWOHR; iout <= NOUT; iout++, tout += TWOHR) {
flag = CVode(cvode_mem, tout, y, &t, CV_NORMAL);
if(check_flag(&flag, "CVode", 1)) break;
PrintOutput(cvode_mem, t, y);
if (sensi) {
flag = CVodeGetSens(cvode_mem, &t, uS);
if(check_flag(&flag, "CVodeGetSens", 1)) break;
PrintOutputS(uS);
}
printf("------------------------------------------------------------------------\n");
}
/* Print final statistics */
PrintFinalStats(cvode_mem, sensi);
/* Free memory */
N_VDestroy_Serial(y);
if (sensi) {
N_VDestroyVectorArray_Serial(uS, NS);
free(pbar);
free(plist);
}
FreeUserData(data);
CVodeFree(&cvode_mem);
return(0);
}
int main(int argc, char *argv[])
{
void *cvode_mem;
UserData data;
realtype dx, reltol, abstol, t, tout;
N_Vector u;
int iout, flag;
realtype *pbar;
int is, *plist;
N_Vector *uS;
booleantype sensi, err_con;
int sensi_meth;
cvode_mem = NULL;
data = NULL;
u = NULL;
pbar = NULL;
plist = NULL;
uS = NULL;
/* Process arguments */
ProcessArgs(argc, argv, &sensi, &sensi_meth, &err_con);
/* Set user data */
data = (UserData) malloc(sizeof *data); /* Allocate data memory */
if(check_flag((void *)data, "malloc", 2)) return(1);
data->p = (realtype *) malloc(NP * sizeof(realtype));
dx = data->dx = XMAX/((realtype)(MX+1));
data->p[0] = RCONST(1.0);
data->p[1] = RCONST(0.5);
/* Allocate and set initial states */
u = N_VNew_Serial(NEQ);
if(check_flag((void *)u, "N_VNew_Serial", 0)) return(1);
SetIC(u, dx);
/* Set integration tolerances */
reltol = ZERO;
abstol = ATOL;
/* Create CVODES object */
cvode_mem = CVodeCreate(CV_ADAMS, CV_FUNCTIONAL);
if(check_flag((void *)cvode_mem, "CVodeCreate", 0)) return(1);
flag = CVodeSetUserData(cvode_mem, data);
if(check_flag(&flag, "CVodeSetUserData", 1)) return(1);
/* Allocate CVODES memory */
flag = CVodeInit(cvode_mem, f, T0, u);
if(check_flag(&flag, "CVodeInit", 1)) return(1);
flag = CVodeSStolerances(cvode_mem, reltol, abstol);
if(check_flag(&flag, "CVodeSStolerances", 1)) return(1);
printf("\n1-D advection-diffusion equation, mesh size =%3d\n", MX);
/* Sensitivity-related settings */
if(sensi) {
plist = (int *) malloc(NS * sizeof(int));
if(check_flag((void *)plist, "malloc", 2)) return(1);
for(is=0; is<NS; is++) plist[is] = is;
pbar = (realtype *) malloc(NS * sizeof(realtype));
if(check_flag((void *)pbar, "malloc", 2)) return(1);
for(is=0; is<NS; is++) pbar[is] = data->p[plist[is]];
uS = N_VCloneVectorArray_Serial(NS, u);
if(check_flag((void *)uS, "N_VCloneVectorArray_Serial", 0)) return(1);
for(is=0;is<NS;is++)
N_VConst(ZERO, uS[is]);
flag = CVodeSensInit1(cvode_mem, NS, sensi_meth, NULL, uS);
if(check_flag(&flag, "CVodeSensInit1", 1)) return(1);
flag = CVodeSensEEtolerances(cvode_mem);
if(check_flag(&flag, "CVodeSensEEtolerances", 1)) return(1);
flag = CVodeSetSensErrCon(cvode_mem, err_con);
if(check_flag(&flag, "CVodeSetSensErrCon", 1)) return(1);
flag = CVodeSetSensDQMethod(cvode_mem, CV_CENTERED, ZERO);
if(check_flag(&flag, "CVodeSetSensDQMethod", 1)) return(1);
flag = CVodeSetSensParams(cvode_mem, data->p, pbar, plist);
if(check_flag(&flag, "CVodeSetSensParams", 1)) return(1);
printf("Sensitivity: YES ");
if(sensi_meth == CV_SIMULTANEOUS)
printf("( SIMULTANEOUS +");
else
if(sensi_meth == CV_STAGGERED) printf("( STAGGERED +");
else printf("( STAGGERED1 +");
if(err_con) printf(" FULL ERROR CONTROL )");
else printf(" PARTIAL ERROR CONTROL )");
} else {
printf("Sensitivity: NO ");
}
/* In loop over output points, call CVode, print results, test for error */
printf("\n\n");
printf("============================================================\n");
printf(" T Q H NST Max norm \n");
printf("============================================================\n");
for (iout=1, tout=T1; iout <= NOUT; iout++, tout += DTOUT) {
flag = CVode(cvode_mem, tout, u, &t, CV_NORMAL);
if(check_flag(&flag, "CVode", 1)) break;
PrintOutput(cvode_mem, t, u);
if (sensi) {
flag = CVodeGetSens(cvode_mem, &t, uS);
if(check_flag(&flag, "CVodeGetSens", 1)) break;
PrintOutputS(uS);
}
printf("------------------------------------------------------------\n");
}
/* Print final statistics */
PrintFinalStats(cvode_mem, sensi);
/* Free memory */
N_VDestroy_Serial(u);
if (sensi) {
N_VDestroyVectorArray_Serial(uS, NS);
free(plist);
free(pbar);
}
free(data);
CVodeFree(&cvode_mem);
return(0);
}
void CVodesIntegrator::initialize(double t0, FuncEval& func)
{
m_neq = func.neq();
m_t0 = t0;
m_time = t0;
if (m_y) {
N_VDestroy_Serial(m_y); // free solution vector if already allocated
}
m_y = N_VNew_Serial(static_cast<sd_size_t>(m_neq)); // allocate solution vector
for (size_t i = 0; i < m_neq; i++) {
NV_Ith_S(m_y, i) = 0.0;
}
// check abs tolerance array size
if (m_itol == CV_SV && m_nabs < m_neq) {
throw CVodesErr("not enough absolute tolerance values specified.");
}
func.getInitialConditions(m_t0, m_neq, NV_DATA_S(m_y));
if (m_cvode_mem) {
CVodeFree(&m_cvode_mem);
}
/*
* Specify the method and the iteration type:
* Cantera Defaults:
* CV_BDF - Use BDF methods
* CV_NEWTON - use Newton's method
*/
m_cvode_mem = CVodeCreate(m_method, m_iter);
if (!m_cvode_mem) {
throw CVodesErr("CVodeCreate failed.");
}
int flag = CVodeInit(m_cvode_mem, cvodes_rhs, m_t0, m_y);
if (flag != CV_SUCCESS) {
if (flag == CV_MEM_FAIL) {
throw CVodesErr("Memory allocation failed.");
} else if (flag == CV_ILL_INPUT) {
throw CVodesErr("Illegal value for CVodeInit input argument.");
} else {
throw CVodesErr("CVodeInit failed.");
}
}
CVodeSetErrHandlerFn(m_cvode_mem, &cvodes_err, this);
if (m_itol == CV_SV) {
flag = CVodeSVtolerances(m_cvode_mem, m_reltol, m_abstol);
} else {
flag = CVodeSStolerances(m_cvode_mem, m_reltol, m_abstols);
}
if (flag != CV_SUCCESS) {
if (flag == CV_MEM_FAIL) {
throw CVodesErr("Memory allocation failed.");
} else if (flag == CV_ILL_INPUT) {
throw CVodesErr("Illegal value for CVodeInit input argument.");
} else {
throw CVodesErr("CVodeInit failed.");
}
}
// pass a pointer to func in m_data
m_fdata.reset(new FuncData(&func, func.nparams()));
flag = CVodeSetUserData(m_cvode_mem, m_fdata.get());
if (flag != CV_SUCCESS) {
throw CVodesErr("CVodeSetUserData failed.");
}
if (func.nparams() > 0) {
sensInit(t0, func);
flag = CVodeSetSensParams(m_cvode_mem, m_fdata->m_pars.data(),
NULL, NULL);
}
applyOptions();
}
void FCV_MALLOC(realtype *t0, realtype *y0,
int *meth, int *iatol,
realtype *rtol, realtype *atol,
long int *iout, realtype *rout,
long int *ipar, realtype *rpar,
int *ier)
{
int lmm;
N_Vector Vatol;
FCVUserData CV_userdata;
*ier = 0;
/* Check for required vector operations */
if(F2C_CVODE_vec->ops->nvgetarraypointer == NULL ||
F2C_CVODE_vec->ops->nvsetarraypointer == NULL) {
*ier = -1;
fprintf(stderr, "A required vector operation is not implemented.\n\n");
return;
}
/* Initialize all pointers to NULL */
CV_cvodemem = NULL;
Vatol = NULL;
FCVNullNonlinSol();
/* initialize global constants to disable each option */
CV_nrtfn = 0;
CV_ls = -1;
/* Create CVODE object */
lmm = (*meth == 1) ? CV_ADAMS : CV_BDF;
CV_cvodemem = CVodeCreate(lmm);
if (CV_cvodemem == NULL) {
*ier = -1;
return;
}
/* Set and attach user data */
CV_userdata = NULL;
CV_userdata = (FCVUserData) malloc(sizeof *CV_userdata);
if (CV_userdata == NULL) {
*ier = -1;
return;
}
CV_userdata->rpar = rpar;
CV_userdata->ipar = ipar;
*ier = CVodeSetUserData(CV_cvodemem, CV_userdata);
if(*ier != CV_SUCCESS) {
free(CV_userdata); CV_userdata = NULL;
*ier = -1;
return;
}
/* Set data in F2C_CVODE_vec to y0 */
N_VSetArrayPointer(y0, F2C_CVODE_vec);
/* Call CVodeInit */
*ier = CVodeInit(CV_cvodemem, FCVf, *t0, F2C_CVODE_vec);
/* Reset data pointers */
N_VSetArrayPointer(NULL, F2C_CVODE_vec);
/* On failure, exit */
if(*ier != CV_SUCCESS) {
free(CV_userdata); CV_userdata = NULL;
*ier = -1;
return;
}
/* Set tolerances */
switch (*iatol) {
case 1:
*ier = CVodeSStolerances(CV_cvodemem, *rtol, *atol);
break;
case 2:
Vatol = NULL;
Vatol = N_VCloneEmpty(F2C_CVODE_vec);
if (Vatol == NULL) {
free(CV_userdata); CV_userdata = NULL;
*ier = -1;
return;
}
N_VSetArrayPointer(atol, Vatol);
*ier = CVodeSVtolerances(CV_cvodemem, *rtol, Vatol);
N_VDestroy(Vatol);
break;
}
/* On failure, exit */
if(*ier != CV_SUCCESS) {
free(CV_userdata); CV_userdata = NULL;
*ier = -1;
return;
}
/* Grab optional output arrays and store them in global variables */
CV_iout = iout;
CV_rout = rout;
/* Store the unit roundoff in rout for user access */
CV_rout[5] = UNIT_ROUNDOFF;
return;
}
void OpenSMOKE_CVODE_Sundials<T>::Solve(const double xend)
{
int flag;
this->x_ = this->x0_;
this->xend_ = xend;
for(int i=0;i<this->n_;i++)
NV_Ith_S(y0Sundials_,i) = this->y0_[i];
if (firstCall_ == true)
{
firstCall_ = false;
/* Call CVodeCreate to create the solver memory and specify the
* Backward Differentiation Formula and the use of a Newton iteration */
cvode_mem_ = CVodeCreate(CV_BDF, CV_NEWTON);
if (check_flag((void *)cvode_mem_, std::string("CVodeCreate"), 0)) exit(-1);
/* Call CVodeInit to initialize the integrator memory and specify the
* user's right hand side function in y'=f(t,y), the inital time t0, and
* the initial dependent variable vector y0Sundials_. */
flag = CVodeInit(cvode_mem_, this->odeSystem_->GetSystemFunctionsStatic, this->odeSystem_->GetWriteFunctionStatic, this->x0_, y0Sundials_);
if (check_flag(&flag, std::string("CVodeInit"), 1)) exit(-1);
/* Call CVodeSVtolerances to specify the scalar relative tolerance
* and vector absolute tolerances */
flag = CVodeSStolerances(cvode_mem_, this->relTolerance_[0], this->absTolerance_[0]);
if (check_flag(&flag, std::string("CVodeSVtolerances"), 1)) exit(-1);
/* Call Solver */
if (this->iUseLapack_ == false)
{
if (this->mUpper_ == 0 && this->mLower_ == 0)
{
// std::cout << "CVODE Solver: Dense Jacobian (without Lapack)..." << std::endl;
flag = CVDense(cvode_mem_, this->n_);
if (check_flag(&flag, std::string("CVDense"), 1)) exit(-1);
}
else
{
// std::cout << "CVODE Solver: Band Jacobian (without Lapack)..." << std::endl;
flag = CVBand(cvode_mem_, this->n_, this->mUpper_, this->mLower_);
if (check_flag(&flag, std::string("CVBand"), 1)) exit(-1);
}
}
else
{
if (this->mUpper_ == 0 && this->mLower_ == 0)
{
// std::cout << "CVODE Solver: Dense Jacobian (with Lapack)..." << std::endl;
flag = CVLapackDense(cvode_mem_, this->n_);
if (check_flag(&flag, std::string("CVLapackDense"), 1)) exit(-1);
}
else
{
// std::cout << "CVODE Solver: Band Jacobian (with Lapack)..." << std::endl;
flag = CVLapackBand(cvode_mem_, this->n_, this->mUpper_, this->mLower_);
if (check_flag(&flag, std::string("CVLapackBand"), 1)) exit(-1);
}
}
}
else
{
flag = CVodeReInit(cvode_mem_, this->x0_, y0Sundials_);
if (check_flag(&flag, std::string("CVodeReInit"), 1)) exit(-1);
}
AnalyzeUserOptions();
/* Solving */
this->tStart_ = this->GetClockTime();
flag = CVode(cvode_mem_, this->xend_, ySundials_, &this->x_, CV_NORMAL);
this->tEnd_ = this->GetClockTime();
this->x0_ = this->x_;
for(int i=0;i<this->n_;i++)
NV_Ith_S(y0Sundials_,i) = NV_Ith_S(ySundials_,i);
for(int i=0;i<this->n_;i++)
this->y_[i] = NV_Ith_S(ySundials_,i);
}
void CVodesIntegrator::initialize(double t0, FuncEval& func)
{
m_neq = func.neq();
m_t0 = t0;
m_time = t0;
if (m_y) {
N_VDestroy_Serial(m_y); // free solution vector if already allocated
}
m_y = N_VNew_Serial(static_cast<sd_size_t>(m_neq)); // allocate solution vector
N_VConst(0.0, m_y);
// check abs tolerance array size
if (m_itol == CV_SV && m_nabs < m_neq) {
throw CanteraError("CVodesIntegrator::initialize",
"not enough absolute tolerance values specified.");
}
func.getState(NV_DATA_S(m_y));
if (m_cvode_mem) {
CVodeFree(&m_cvode_mem);
}
//! Specify the method and the iteration type. Cantera Defaults:
//! CV_BDF - Use BDF methods
//! CV_NEWTON - use Newton's method
m_cvode_mem = CVodeCreate(m_method, m_iter);
if (!m_cvode_mem) {
throw CanteraError("CVodesIntegrator::initialize",
"CVodeCreate failed.");
}
int flag = CVodeInit(m_cvode_mem, cvodes_rhs, m_t0, m_y);
if (flag != CV_SUCCESS) {
if (flag == CV_MEM_FAIL) {
throw CanteraError("CVodesIntegrator::initialize",
"Memory allocation failed.");
} else if (flag == CV_ILL_INPUT) {
throw CanteraError("CVodesIntegrator::initialize",
"Illegal value for CVodeInit input argument.");
} else {
throw CanteraError("CVodesIntegrator::initialize",
"CVodeInit failed.");
}
}
CVodeSetErrHandlerFn(m_cvode_mem, &cvodes_err, this);
if (m_itol == CV_SV) {
flag = CVodeSVtolerances(m_cvode_mem, m_reltol, m_abstol);
} else {
flag = CVodeSStolerances(m_cvode_mem, m_reltol, m_abstols);
}
if (flag != CV_SUCCESS) {
if (flag == CV_MEM_FAIL) {
throw CanteraError("CVodesIntegrator::initialize",
"Memory allocation failed.");
} else if (flag == CV_ILL_INPUT) {
throw CanteraError("CVodesIntegrator::initialize",
"Illegal value for CVodeInit input argument.");
} else {
throw CanteraError("CVodesIntegrator::initialize",
"CVodeInit failed.");
}
}
flag = CVodeSetUserData(m_cvode_mem, &func);
if (flag != CV_SUCCESS) {
throw CanteraError("CVodesIntegrator::initialize",
"CVodeSetUserData failed.");
}
if (func.nparams() > 0) {
sensInit(t0, func);
flag = CVodeSetSensParams(m_cvode_mem, func.m_sens_params.data(),
func.m_paramScales.data(), NULL);
if (flag != CV_SUCCESS) {
throw CanteraError("CVodesIntegrator::initialize",
"CVodeSetSensParams failed.");
}
}
applyOptions();
}
int main()
{
realtype t, tout;
N_Vector y;
void *cvode_mem;
int flag, flagr, iout;
int rootsfound[2];
y = NULL;
cvode_mem = NULL;
/* Create serial vector of length NEQ for I.C. */
y = N_VNew_Serial(NEQ);
if (check_flag((void *)y, "N_VNew_Serial", 0)) return(1);
/* Initialize y */
Ith(y,1) = Y1;
Ith(y,2) = Y2;
Ith(y,3) = Y3;
/* Call CVodeCreate to create the solver memory and specify the
* Backward Differentiation Formula and the use of a Newton iteration */
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
if (check_flag((void *)cvode_mem, "CVodeCreate", 0)) return(1);
/* Call CVodeInit to initialize the integrator memory and specify the
* user's right hand side function in y'=f(t,y), the inital time T0, and
* the initial dependent variable vector y. */
flag = CVodeInit(cvode_mem, f, T0, y);
if (check_flag(&flag, "CVodeInit", 1)) return(1);
/* Use private function to compute error weights */
flag = CVodeWFtolerances(cvode_mem, ewt);
if (check_flag(&flag, "CVodeSetEwtFn", 1)) return(1);
/* Call CVodeRootInit to specify the root function g with 2 components */
flag = CVodeRootInit(cvode_mem, 2, g);
if (check_flag(&flag, "CVodeRootInit", 1)) return(1);
/* Call CVDense to specify the CVDENSE dense linear solver */
flag = CVDense(cvode_mem, NEQ);
if (check_flag(&flag, "CVDense", 1)) return(1);
/* Set the Jacobian routine to Jac (user-supplied) */
flag = CVDlsSetDenseJacFn(cvode_mem, Jac);
if (check_flag(&flag, "CVDlsSetDenseJacFn", 1)) return(1);
/* In loop, call CVode, print results, and test for error.
Break out of loop when NOUT preset output times have been reached. */
printf(" \n3-species kinetics problem\n\n");
iout = 0; tout = T1;
while(1) {
flag = CVode(cvode_mem, tout, y, &t, CV_NORMAL);
PrintOutput(t, Ith(y,1), Ith(y,2), Ith(y,3));
if (flag == CV_ROOT_RETURN) {
flagr = CVodeGetRootInfo(cvode_mem, rootsfound);
check_flag(&flagr, "CVodeGetRootInfo", 1);
PrintRootInfo(rootsfound[0],rootsfound[1]);
}
if (check_flag(&flag, "CVode", 1)) break;
if (flag == CV_SUCCESS) {
iout++;
tout *= TMULT;
}
if (iout == NOUT) break;
}
/* Print some final statistics */
PrintFinalStats(cvode_mem);
/* Free y vector */
N_VDestroy_Serial(y);
/* Free integrator memory */
CVodeFree(&cvode_mem);
return(0);
}
int main(int argc, char *argv[])
{
UserData data;
void *cvode_mem;
N_Vector u;
realtype reltol, abstol;
int indexB;
N_Vector uB;
realtype dx, t, g_val;
int retval, my_pe, nprocs, npes, ncheck;
sunindextype local_N=0, nperpe, nrem, my_base=-1;
SUNNonlinearSolver NLS, NLSB;
MPI_Comm comm;
data = NULL;
cvode_mem = NULL;
u = uB = NULL;
/*------------------------------------------------------
Initialize MPI and get total number of pe's, and my_pe
------------------------------------------------------*/
MPI_Init(&argc, &argv);
comm = MPI_COMM_WORLD;
MPI_Comm_size(comm, &nprocs);
MPI_Comm_rank(comm, &my_pe);
npes = nprocs - 1; /* pe's dedicated to PDE integration */
if ( npes <= 0 ) {
if (my_pe == npes)
fprintf(stderr, "\nMPI_ERROR(%d): number of processes must be >= 2\n\n",
my_pe);
MPI_Finalize();
return(1);
}
/*-----------------------
Set local vector length
-----------------------*/
nperpe = NEQ/npes;
nrem = NEQ - npes*nperpe;
if (my_pe < npes) {
/* PDE vars. distributed to this proccess */
local_N = (my_pe < nrem) ? nperpe+1 : nperpe;
my_base = (my_pe < nrem) ? my_pe*local_N : my_pe*nperpe + nrem;
} else {
/* Make last process inactive for forward phase */
local_N = 0;
}
/*-------------------------------------
Allocate and load user data structure
-------------------------------------*/
data = (UserData) malloc(sizeof *data);
if (check_retval((void *)data , "malloc", 2, my_pe)) MPI_Abort(comm, 1);
data->p[0] = ONE;
data->p[1] = RCONST(0.5);
dx = data->dx = XMAX/((realtype)(MX+1));
data->hdcoef = data->p[0]/(dx*dx);
data->hacoef = data->p[1]/(TWO*dx);
data->comm = comm;
data->npes = npes;
data->my_pe = my_pe;
data->nperpe = nperpe;
data->nrem = nrem;
data->local_N = local_N;
/*-------------------------
Forward integration phase
-------------------------*/
/* Set relative and absolute tolerances for forward phase */
reltol = ZERO;
abstol = ATOL;
/* Allocate and initialize forward variables */
u = N_VNew_Parallel(comm, local_N, NEQ);
if (check_retval((void *)u, "N_VNew_Parallel", 0, my_pe)) MPI_Abort(comm, 1);
SetIC(u, dx, local_N, my_base);
/* Allocate CVODES memory for forward integration */
cvode_mem = CVodeCreate(CV_ADAMS);
if (check_retval((void *)cvode_mem, "CVodeCreate", 0, my_pe)) MPI_Abort(comm, 1);
retval = CVodeSetUserData(cvode_mem, data);
if (check_retval(&retval, "CVodeSetUserData", 1, my_pe)) MPI_Abort(comm, 1);
retval = CVodeInit(cvode_mem, f, T0, u);
if (check_retval(&retval, "CVodeInit", 1, my_pe)) MPI_Abort(comm, 1);
retval = CVodeSStolerances(cvode_mem, reltol, abstol);
if (check_retval(&retval, "CVodeSStolerances", 1, my_pe)) MPI_Abort(comm, 1);
/* create fixed point nonlinear solver object */
NLS = SUNNonlinSol_FixedPoint(u, 0);
if(check_retval((void *)NLS, "SUNNonlinSol_FixedPoint", 0, my_pe)) MPI_Abort(comm, 1);
/* attach nonlinear solver object to CVode */
retval = CVodeSetNonlinearSolver(cvode_mem, NLS);
if(check_retval(&retval, "CVodeSetNonlinearSolver", 1, my_pe)) MPI_Abort(comm, 1);
/* Allocate combined forward/backward memory */
retval = CVodeAdjInit(cvode_mem, STEPS, CV_HERMITE);
if (check_retval(&retval, "CVadjInit", 1, my_pe)) MPI_Abort(comm, 1);
/* Integrate to TOUT and collect check point information */
retval = CVodeF(cvode_mem, TOUT, u, &t, CV_NORMAL, &ncheck);
if (check_retval(&retval, "CVodeF", 1, my_pe)) MPI_Abort(comm, 1);
/*---------------------------
Compute and value of g(t_f)
---------------------------*/
g_val = Compute_g(u, data);
/*--------------------------
Backward integration phase
--------------------------*/
if (my_pe == npes) {
/* Activate last process for integration of the quadrature equations */
local_N = NP;
} else {
/* Allocate work space */
data->z1 = (realtype *)malloc(local_N*sizeof(realtype));
if (check_retval((void *)data->z1, "malloc", 2, my_pe)) MPI_Abort(comm, 1);
data->z2 = (realtype *)malloc(local_N*sizeof(realtype));
if (check_retval((void *)data->z2, "malloc", 2, my_pe)) MPI_Abort(comm, 1);
}
/* Allocate and initialize backward variables */
uB = N_VNew_Parallel(comm, local_N, NEQ+NP);
if (check_retval((void *)uB, "N_VNew_Parallel", 0, my_pe)) MPI_Abort(comm, 1);
SetICback(uB, my_base);
/* Allocate CVODES memory for the backward integration */
retval = CVodeCreateB(cvode_mem, CV_ADAMS, &indexB);
if (check_retval(&retval, "CVodeCreateB", 1, my_pe)) MPI_Abort(comm, 1);
retval = CVodeSetUserDataB(cvode_mem, indexB, data);
if (check_retval(&retval, "CVodeSetUserDataB", 1, my_pe)) MPI_Abort(comm, 1);
retval = CVodeInitB(cvode_mem, indexB, fB, TOUT, uB);
if (check_retval(&retval, "CVodeInitB", 1, my_pe)) MPI_Abort(comm, 1);
retval = CVodeSStolerancesB(cvode_mem, indexB, reltol, abstol);
if (check_retval(&retval, "CVodeSStolerancesB", 1, my_pe)) MPI_Abort(comm, 1);
/* create fixed point nonlinear solver object */
NLSB = SUNNonlinSol_FixedPoint(uB, 0);
if(check_retval((void *)NLSB, "SUNNonlinSol_FixedPoint", 0, my_pe)) MPI_Abort(comm, 1);
/* attach nonlinear solver object to CVode */
retval = CVodeSetNonlinearSolverB(cvode_mem, indexB, NLSB);
if(check_retval(&retval, "CVodeSetNonlinearSolver", 1, my_pe)) MPI_Abort(comm, 1);
/* Integrate to T0 */
retval = CVodeB(cvode_mem, T0, CV_NORMAL);
if (check_retval(&retval, "CVodeB", 1, my_pe)) MPI_Abort(comm, 1);
retval = CVodeGetB(cvode_mem, indexB, &t, uB);
if (check_retval(&retval, "CVodeGetB", 1, my_pe)) MPI_Abort(comm, 1);
/* Print results (adjoint states and quadrature variables) */
PrintOutput(g_val, uB, data);
/* Free memory */
N_VDestroy_Parallel(u);
N_VDestroy_Parallel(uB);
CVodeFree(&cvode_mem);
SUNNonlinSolFree(NLS);
SUNNonlinSolFree(NLSB);
if (my_pe != npes) {
free(data->z1);
free(data->z2);
}
free(data);
MPI_Finalize();
return(0);
}
int main(void)
{
realtype dx, dy, reltol, abstol, t, tout, umax;
N_Vector u;
UserData data;
void *cvode_mem;
int iout, flag;
long int nst;
u = NULL;
data = NULL;
cvode_mem = NULL;
/* Create a serial vector */
u = N_VNew_Serial(NEQ); /* Allocate u vector */
if(check_flag((void*)u, "N_VNew_Serial", 0)) return(1);
reltol = ZERO; /* Set the tolerances */
abstol = ATOL;
data = (UserData) malloc(sizeof *data); /* Allocate data memory */
if(check_flag((void *)data, "malloc", 2)) return(1);
dx = data->dx = XMAX/(MX+1); /* Set grid coefficients in data */
dy = data->dy = YMAX/(MY+1);
data->hdcoef = ONE/(dx*dx);
data->hacoef = HALF/(TWO*dx);
data->vdcoef = ONE/(dy*dy);
SetIC(u, data); /* Initialize u vector */
/* Call CVodeCreate to create the solver memory and specify the
* Backward Differentiation Formula and the use of a Newton iteration */
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
if(check_flag((void *)cvode_mem, "CVodeCreate", 0)) return(1);
/* Call CVodeInit to initialize the integrator memory and specify the
* user's right hand side function in u'=f(t,u), the inital time T0, and
* the initial dependent variable vector u. */
flag = CVodeInit(cvode_mem, f, T0, u);
if(check_flag(&flag, "CVodeInit", 1)) return(1);
/* Call CVodeSStolerances to specify the scalar relative tolerance
* and scalar absolute tolerance */
flag = CVodeSStolerances(cvode_mem, reltol, abstol);
if (check_flag(&flag, "CVodeSStolerances", 1)) return(1);
/* Set the pointer to user-defined data */
flag = CVodeSetUserData(cvode_mem, data);
if(check_flag(&flag, "CVodeSetUserData", 1)) return(1);
/* Call CVBand to specify the CVBAND band linear solver */
flag = CVBand(cvode_mem, NEQ, MY, MY);
if(check_flag(&flag, "CVBand", 1)) return(1);
/* Set the user-supplied Jacobian routine Jac */
flag = CVDlsSetBandJacFn(cvode_mem, Jac);
if(check_flag(&flag, "CVDlsSetBandJacFn", 1)) return(1);
/* In loop over output points: call CVode, print results, test for errors */
umax = N_VMaxNorm(u);
PrintHeader(reltol, abstol, umax);
for(iout=1, tout=T1; iout <= NOUT; iout++, tout += DTOUT) {
flag = CVode(cvode_mem, tout, u, &t, CV_NORMAL);
if(check_flag(&flag, "CVode", 1)) break;
umax = N_VMaxNorm(u);
flag = CVodeGetNumSteps(cvode_mem, &nst);
check_flag(&flag, "CVodeGetNumSteps", 1);
PrintOutput(t, umax, nst);
}
PrintFinalStats(cvode_mem); /* Print some final statistics */
N_VDestroy_Serial(u); /* Free the u vector */
CVodeFree(&cvode_mem); /* Free the integrator memory */
free(data); /* Free the user data */
return(0);
}
int main(void)
{
realtype abstol, reltol, t, tout;
N_Vector u;
UserData data;
void *cvode_mem;
int linsolver, iout, flag;
u = NULL;
data = NULL;
cvode_mem = NULL;
/* Allocate memory, and set problem data, initial values, tolerances */
u = N_VNew_Serial(NEQ);
if(check_flag((void *)u, "N_VNew_Serial", 0)) return(1);
data = AllocUserData();
if(check_flag((void *)data, "AllocUserData", 2)) return(1);
InitUserData(data);
SetInitialProfiles(u, data->dx, data->dy);
abstol=ATOL;
reltol=RTOL;
/* Call CVodeCreate to create the solver memory and specify the
* Backward Differentiation Formula and the use of a Newton iteration */
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
if(check_flag((void *)cvode_mem, "CVodeCreate", 0)) return(1);
/* Set the pointer to user-defined data */
flag = CVodeSetUserData(cvode_mem, data);
if(check_flag(&flag, "CVodeSetUserData", 1)) return(1);
/* Call CVodeInit to initialize the integrator memory and specify the
* user's right hand side function in u'=f(t,u), the inital time T0, and
* the initial dependent variable vector u. */
flag = CVodeInit(cvode_mem, f, T0, u);
if(check_flag(&flag, "CVodeInit", 1)) return(1);
/* Call CVodeSStolerances to specify the scalar relative tolerance
* and scalar absolute tolerances */
flag = CVodeSStolerances(cvode_mem, reltol, abstol);
if (check_flag(&flag, "CVodeSStolerances", 1)) return(1);
/* START: Loop through SPGMR, SPBCG and SPTFQMR linear solver modules */
for (linsolver = 0; linsolver < 3; ++linsolver) {
if (linsolver != 0) {
/* Re-initialize user data */
InitUserData(data);
SetInitialProfiles(u, data->dx, data->dy);
/* Re-initialize CVode for the solution of the same problem, but
using a different linear solver module */
flag = CVodeReInit(cvode_mem, T0, u);
if (check_flag(&flag, "CVodeReInit", 1)) return(1);
}
/* Attach a linear solver module */
switch(linsolver) {
/* (a) SPGMR */
case(USE_SPGMR):
/* Print header */
printf(" -------");
printf(" \n| SPGMR |\n");
printf(" -------\n");
/* Call CVSpgmr to specify the linear solver CVSPGMR
with left preconditioning and the maximum Krylov dimension maxl */
flag = CVSpgmr(cvode_mem, PREC_LEFT, 0);
if(check_flag(&flag, "CVSpgmr", 1)) return(1);
/* Set modified Gram-Schmidt orthogonalization, preconditioner
setup and solve routines Precond and PSolve, and the pointer
to the user-defined block data */
flag = CVSpilsSetGSType(cvode_mem, MODIFIED_GS);
if(check_flag(&flag, "CVSpilsSetGSType", 1)) return(1);
break;
/* (b) SPBCG */
case(USE_SPBCG):
/* Print header */
printf(" -------");
printf(" \n| SPBCG |\n");
printf(" -------\n");
/* Call CVSpbcg to specify the linear solver CVSPBCG
with left preconditioning and the maximum Krylov dimension maxl */
flag = CVSpbcg(cvode_mem, PREC_LEFT, 0);
if(check_flag(&flag, "CVSpbcg", 1)) return(1);
break;
/* (c) SPTFQMR */
case(USE_SPTFQMR):
/* Print header */
printf(" ---------");
printf(" \n| SPTFQMR |\n");
printf(" ---------\n");
/* Call CVSptfqmr to specify the linear solver CVSPTFQMR
with left preconditioning and the maximum Krylov dimension maxl */
flag = CVSptfqmr(cvode_mem, PREC_LEFT, 0);
if(check_flag(&flag, "CVSptfqmr", 1)) return(1);
break;
}
/* Set preconditioner setup and solve routines Precond and PSolve,
and the pointer to the user-defined block data */
flag = CVSpilsSetPreconditioner(cvode_mem, Precond, PSolve);
if(check_flag(&flag, "CVSpilsSetPreconditioner", 1)) return(1);
/* In loop over output points, call CVode, print results, test for error */
printf(" \n2-species diurnal advection-diffusion problem\n\n");
for (iout=1, tout = TWOHR; iout <= NOUT; iout++, tout += TWOHR) {
flag = CVode(cvode_mem, tout, u, &t, CV_NORMAL);
PrintOutput(cvode_mem, u, t);
if(check_flag(&flag, "CVode", 1)) break;
}
PrintFinalStats(cvode_mem, linsolver);
} /* END: Loop through SPGMR, SPBCG and SPTFQMR linear solver modules */
/* Free memory */
N_VDestroy_Serial(u);
FreeUserData(data);
CVodeFree(&cvode_mem);
return(0);
}
int main(int argc, char *argv[])
{
realtype dx, reltol, abstol, t, tout;
N_Vector u;
UserData data;
void *cvode_mem;
int iout, flag, my_pe, npes;
long int local_N, nperpe, nrem, my_base;
realtype *pbar;
int is, *plist;
N_Vector *uS;
booleantype sensi, err_con;
int sensi_meth;
MPI_Comm comm;
u = NULL;
data = NULL;
cvode_mem = NULL;
pbar = NULL;
plist = NULL;
uS = NULL;
/* Get processor number, total number of pe's, and my_pe. */
MPI_Init(&argc, &argv);
comm = MPI_COMM_WORLD;
MPI_Comm_size(comm, &npes);
MPI_Comm_rank(comm, &my_pe);
/* Process arguments */
ProcessArgs(argc, argv, my_pe, &sensi, &sensi_meth, &err_con);
/* Set local vector length. */
nperpe = NEQ/npes;
nrem = NEQ - npes*nperpe;
local_N = (my_pe < nrem) ? nperpe+1 : nperpe;
my_base = (my_pe < nrem) ? my_pe*local_N : my_pe*nperpe + nrem;
/* USER DATA STRUCTURE */
data = (UserData) malloc(sizeof *data); /* Allocate data memory */
data->p = NULL;
if(check_flag((void *)data, "malloc", 2, my_pe)) MPI_Abort(comm, 1);
data->comm = comm;
data->npes = npes;
data->my_pe = my_pe;
data->p = (realtype *) malloc(NP * sizeof(realtype));
if(check_flag((void *)data->p, "malloc", 2, my_pe)) MPI_Abort(comm, 1);
dx = data->dx = XMAX/((realtype)(MX+1));
data->p[0] = RCONST(1.0);
data->p[1] = RCONST(0.5);
/* INITIAL STATES */
u = N_VNew_Parallel(comm, local_N, NEQ); /* Allocate u vector */
if(check_flag((void *)u, "N_VNew_Parallel", 0, my_pe)) MPI_Abort(comm, 1);
SetIC(u, dx, local_N, my_base); /* Initialize u vector */
/* TOLERANCES */
reltol = ZERO; /* Set the tolerances */
abstol = ATOL;
/* CVODE_CREATE & CVODE_MALLOC */
cvode_mem = CVodeCreate(CV_ADAMS, CV_FUNCTIONAL);
if(check_flag((void *)cvode_mem, "CVodeCreate", 0, my_pe)) MPI_Abort(comm, 1);
flag = CVodeSetUserData(cvode_mem, data);
if(check_flag(&flag, "CVodeSetUserData", 1, my_pe)) MPI_Abort(comm, 1);
flag = CVodeInit(cvode_mem, f, T0, u);
if(check_flag(&flag, "CVodeInit", 1, my_pe)) MPI_Abort(comm, 1);
flag = CVodeSStolerances(cvode_mem, reltol, abstol);
if(check_flag(&flag, "CVodeSStolerances", 1, my_pe)) MPI_Abort(comm, 1);
if (my_pe == 0) {
printf("\n1-D advection-diffusion equation, mesh size =%3d \n", MX);
printf("\nNumber of PEs = %3d \n",npes);
}
if(sensi) {
plist = (int *) malloc(NS * sizeof(int));
if(check_flag((void *)plist, "malloc", 2, my_pe)) MPI_Abort(comm, 1);
for(is=0; is<NS; is++)
plist[is] = is; /* sensitivity w.r.t. i-th parameter */
pbar = (realtype *) malloc(NS * sizeof(realtype));
if(check_flag((void *)pbar, "malloc", 2, my_pe)) MPI_Abort(comm, 1);
for(is=0; is<NS; is++) pbar[is] = data->p[plist[is]];
uS = N_VCloneVectorArray_Parallel(NS, u);
if(check_flag((void *)uS, "N_VCloneVectorArray_Parallel", 0, my_pe))
MPI_Abort(comm, 1);
for(is=0;is<NS;is++)
N_VConst(ZERO,uS[is]);
flag = CVodeSensInit1(cvode_mem, NS, sensi_meth, NULL, uS);
if(check_flag(&flag, "CVodeSensInit1", 1, my_pe)) MPI_Abort(comm, 1);
flag = CVodeSensEEtolerances(cvode_mem);
if(check_flag(&flag, "CVodeSensEEtolerances", 1, my_pe)) MPI_Abort(comm, 1);
flag = CVodeSetSensErrCon(cvode_mem, err_con);
if(check_flag(&flag, "CVodeSetSensErrCon", 1, my_pe)) MPI_Abort(comm, 1);
flag = CVodeSetSensDQMethod(cvode_mem, CV_CENTERED, ZERO);
if(check_flag(&flag, "CVodeSetSensDQMethod", 1, my_pe)) MPI_Abort(comm, 1);
flag = CVodeSetSensParams(cvode_mem, data->p, pbar, plist);
if(check_flag(&flag, "CVodeSetSensParams", 1, my_pe)) MPI_Abort(comm, 1);
if(my_pe == 0) {
printf("Sensitivity: YES ");
if(sensi_meth == CV_SIMULTANEOUS)
printf("( SIMULTANEOUS +");
else
if(sensi_meth == CV_STAGGERED) printf("( STAGGERED +");
else printf("( STAGGERED1 +");
if(err_con) printf(" FULL ERROR CONTROL )");
else printf(" PARTIAL ERROR CONTROL )");
}
} else {
if(my_pe == 0) printf("Sensitivity: NO ");
}
/* In loop over output points, call CVode, print results, test for error */
if(my_pe == 0) {
printf("\n\n");
printf("============================================================\n");
printf(" T Q H NST Max norm \n");
printf("============================================================\n");
}
for (iout=1, tout=T1; iout <= NOUT; iout++, tout += DTOUT) {
flag = CVode(cvode_mem, tout, u, &t, CV_NORMAL);
if(check_flag(&flag, "CVode", 1, my_pe)) break;
PrintOutput(cvode_mem, my_pe, t, u);
if (sensi) {
flag = CVodeGetSens(cvode_mem, &t, uS);
if(check_flag(&flag, "CVodeGetSens", 1, my_pe)) break;
PrintOutputS(my_pe, uS);
}
if (my_pe == 0)
printf("------------------------------------------------------------\n");
}
/* Print final statistics */
if (my_pe == 0)
PrintFinalStats(cvode_mem, sensi);
/* Free memory */
N_VDestroy(u); /* Free the u vector */
if (sensi)
N_VDestroyVectorArray(uS, NS); /* Free the uS vectors */
free(data->p); /* Free the p vector */
free(data); /* Free block of UserData */
CVodeFree(&cvode_mem); /* Free the CVODES problem memory */
free(pbar);
if(sensi) free(plist);
MPI_Finalize();
return(0);
}
int main(int argc, char *argv[])
{
realtype abstol=ATOL, reltol=RTOL, t;
N_Vector c;
WebData wdata;
void *cvode_mem;
SUNLinearSolver LS, LSB;
int retval, ncheck;
int indexB;
realtype reltolB=RTOL, abstolB=ATOL;
N_Vector cB;
c = NULL;
cB = NULL;
wdata = NULL;
cvode_mem = NULL;
LS = LSB = NULL;
/* Allocate and initialize user data */
wdata = AllocUserData();
if(check_retval((void *)wdata, "AllocUserData", 2)) return(1);
InitUserData(wdata);
/* Set-up forward problem */
/* Initializations */
c = N_VNew_Serial(NEQ+1);
if(check_retval((void *)c, "N_VNew_Serial", 0)) return(1);
CInit(c, wdata);
/* Call CVodeCreate/CVodeInit for forward run */
printf("\nCreate and allocate CVODES memory for forward run\n");
cvode_mem = CVodeCreate(CV_BDF);
if(check_retval((void *)cvode_mem, "CVodeCreate", 0)) return(1);
wdata->cvode_mem = cvode_mem; /* Used in Precond */
retval = CVodeSetUserData(cvode_mem, wdata);
if(check_retval(&retval, "CVodeSetUserData", 1)) return(1);
retval = CVodeInit(cvode_mem, f, T0, c);
if(check_retval(&retval, "CVodeInit", 1)) return(1);
retval = CVodeSStolerances(cvode_mem, reltol, abstol);
if(check_retval(&retval, "CVodeSStolerances", 1)) return(1);
/* Create SUNLinSol_SPGMR linear solver for forward run */
LS = SUNLinSol_SPGMR(c, PREC_LEFT, 0);
if(check_retval((void *)LS, "SUNLinSol_SPGMR", 0)) return(1);
/* Attach the linear sovler */
retval = CVodeSetLinearSolver(cvode_mem, LS, NULL);
if (check_retval(&retval, "CVodeSetLinearSolver", 1)) return 1;
/* Set the preconditioner solve and setup functions */
retval = CVodeSetPreconditioner(cvode_mem, Precond, PSolve);
if(check_retval(&retval, "CVodeSetPreconditioner", 1)) return(1);
/* Set-up adjoint calculations */
printf("\nAllocate global memory\n");
retval = CVodeAdjInit(cvode_mem, NSTEPS, CV_HERMITE);
if(check_retval(&retval, "CVadjInit", 1)) return(1);
/* Perform forward run */
printf("\nForward integration\n");
retval = CVodeF(cvode_mem, TOUT, c, &t, CV_NORMAL, &ncheck);
if(check_retval(&retval, "CVodeF", 1)) return(1);
printf("\nncheck = %d\n", ncheck);
#if defined(SUNDIALS_EXTENDED_PRECISION)
printf("\n G = int_t int_x int_y c%d(t,x,y) dx dy dt = %Lf \n\n",
ISPEC, N_VGetArrayPointer(c)[NEQ]);
#else
printf("\n G = int_t int_x int_y c%d(t,x,y) dx dy dt = %f \n\n",
ISPEC, N_VGetArrayPointer(c)[NEQ]);
#endif
/* Set-up backward problem */
/* Allocate cB */
cB = N_VNew_Serial(NEQ);
if(check_retval((void *)cB, "N_VNew_Serial", 0)) return(1);
/* Initialize cB = 0 */
N_VConst(ZERO, cB);
/* Create and allocate CVODES memory for backward run */
printf("\nCreate and allocate CVODES memory for backward run\n");
retval = CVodeCreateB(cvode_mem, CV_BDF, &indexB);
if(check_retval(&retval, "CVodeCreateB", 1)) return(1);
retval = CVodeSetUserDataB(cvode_mem, indexB, wdata);
if(check_retval(&retval, "CVodeSetUserDataB", 1)) return(1);
retval = CVodeSetMaxNumStepsB(cvode_mem, indexB, 1000);
if(check_retval(&retval, "CVodeSetMaxNumStepsB", 1)) return(1);
retval = CVodeInitB(cvode_mem, indexB, fB, TOUT, cB);
if(check_retval(&retval, "CVodeInitB", 1)) return(1);
retval = CVodeSStolerancesB(cvode_mem, indexB, reltolB, abstolB);
if(check_retval(&retval, "CVodeSStolerancesB", 1)) return(1);
wdata->indexB = indexB;
/* Create SUNLinSol_SPGMR linear solver for backward run */
LSB = SUNLinSol_SPGMR(cB, PREC_LEFT, 0);
if(check_retval((void *)LSB, "SUNLinSol_SPGMR", 0)) return(1);
/* Attach the linear sovler */
retval = CVodeSetLinearSolverB(cvode_mem, indexB, LSB, NULL);
if (check_retval(&retval, "CVodeSetLinearSolverB", 1)) return 1;
/* Set the preconditioner solve and setup functions */
retval = CVodeSetPreconditionerB(cvode_mem, indexB, PrecondB, PSolveB);
if(check_retval(&retval, "CVodeSetPreconditionerB", 1)) return(1);
/* Perform backward integration */
printf("\nBackward integration\n");
retval = CVodeB(cvode_mem, T0, CV_NORMAL);
if(check_retval(&retval, "CVodeB", 1)) return(1);
retval = CVodeGetB(cvode_mem, indexB, &t, cB);
if(check_retval(&retval, "CVodeGetB", 1)) return(1);
PrintOutput(cB, NS, MXNS, wdata);
/* Free all memory */
CVodeFree(&cvode_mem);
N_VDestroy(c);
N_VDestroy(cB);
SUNLinSolFree(LS);
SUNLinSolFree(LSB);
FreeUserData(wdata);
return(0);
}
int main(int narg, char **args)
{
realtype reltol, t, tout;
N_Vector state, abstol;
void *cvode_mem;
int flag, flagr;
FILE *pout;
if(!(pout = fopen("Locke2008_Circadian_Clock.dat", "w"))){
fprintf(stderr, "Cannot open file Locke2008_Circadian_Clock.dat. Are you trying to write to a non-existent directory? Exiting...\n");
exit(1);
}
state = abstol = NULL;
cvode_mem = NULL;
state = N_VNew_Serial(NEQ);
if (check_flag((void *)state, "N_VNew_Serial", 0)) return(1);
abstol = N_VNew_Serial(NEQ);
if (check_flag((void *)abstol, "N_VNew_Serial", 0)) return(1);
realtype Kc = 4.8283;
realtype v_4 = 1.0841;
realtype v_6 = 4.6645;
realtype vc = 6.7924;
realtype v_1 = 6.8355;
realtype v_2 = 8.4297;
realtype K = 1.0;
realtype v_8 = 3.5216;
realtype L = 0.0;
realtype n = 5.6645;
realtype k3 = 0.1177;
realtype K2 = 0.291;
realtype K1 = 2.7266;
realtype k7 = 0.2282;
realtype K6 = 9.9849;
realtype k5 = 0.3352;
realtype K4 = 8.1343;
realtype K8 = 7.4519;
realtype init_X1 = 4.25;
realtype tscale = 1.0;
realtype init_Z1 = 2.25;
realtype init_Z2 = 0.0;
realtype init_V1 = 2.5;
realtype init_V2 = 0.0;
realtype init_X2 = 0.0;
realtype compartment = 1.0;
realtype init_Y1 = 3.25;
realtype init_Y2 = 0.0;
realtype p[] = {Kc, v_4, v_6, vc, v_1, v_2, K, v_8, L, n, k3, K2, K1, k7, K6, k5, K4, K8, init_X1, tscale, init_Z1, init_Z2, init_V1, init_V2, init_X2, compartment, init_Y1, init_Y2, };
realtype X1 = init_X1;
realtype X2 = init_X2;
realtype V1 = init_V1;
realtype V2 = init_V2;
realtype Y1 = init_Y1;
realtype Y2 = init_Y2;
realtype Z1 = init_Z1;
realtype Z2 = init_Z2;
NV_Ith_S(state, 0) = init_Y2;
NV_Ith_S(state, 1) = init_V1;
NV_Ith_S(state, 2) = init_Y1;
NV_Ith_S(state, 3) = init_V2;
NV_Ith_S(state, 4) = init_X2;
NV_Ith_S(state, 5) = init_X1;
NV_Ith_S(state, 6) = init_Z1;
NV_Ith_S(state, 7) = init_Z2;
reltol = RTOL;
NV_Ith_S(abstol,0) = ATOL0;
NV_Ith_S(abstol,1) = ATOL1;
NV_Ith_S(abstol,2) = ATOL2;
NV_Ith_S(abstol,3) = ATOL3;
NV_Ith_S(abstol,4) = ATOL4;
NV_Ith_S(abstol,5) = ATOL5;
NV_Ith_S(abstol,6) = ATOL6;
NV_Ith_S(abstol,7) = ATOL7;
/* Allocations and initializations */
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
if (check_flag((void *)cvode_mem, "CVodeCreate", 0)) return(1);
flag = CVodeInit(cvode_mem, dstate_dt, T0, state);
if (check_flag(&flag, "CVodeInit", 1)) return(1);
flag = CVodeSetUserData(cvode_mem, p);
if (check_flag(&flag, "CVodeSetUserData", 1)) return(1);
flag = CVodeSVtolerances(cvode_mem, reltol, abstol);
if (check_flag(&flag, "CVodeSVtolerances", 1)) return(1);
flag = CVDense(cvode_mem, NEQ);
if (check_flag(&flag, "CVDense", 1)) return(1);
printf(" \n Integrating Locke2008_Circadian_Clock_0 \n\n");
printf("#t Y2, V1, Y1, V2, X2, X1, Z1, Z2, \n");
PrintOutput(pout, t, state);
tout = DT;
while(1) {
flag = CVode(cvode_mem, tout, state, &t, CV_NORMAL);
{
PrintOutput(pout, t, state);
if(check_flag(&flag, "CVode", 1)) break;
if(flag == CV_SUCCESS) {
tout += DT;
}
if (t >= T1) break;
}
}
PrintFinalStats(cvode_mem);
N_VDestroy_Serial(state);
N_VDestroy_Serial(abstol);
CVodeFree(&cvode_mem);
fclose(pout);
return(0);
}
void Cvode::initialize()
{
_properties = dynamic_cast<ISystemProperties*>(_system);
_continuous_system = dynamic_cast<IContinuous*>(_system);
_event_system = dynamic_cast<IEvent*>(_system);
_mixed_system = dynamic_cast<IMixedSystem*>(_system);
_time_system = dynamic_cast<ITime*>(_system);
IGlobalSettings* global_settings = dynamic_cast<ISolverSettings*>(_cvodesettings)->getGlobalSettings();
// Kennzeichnung, dass initialize()() (vor der Integration) aufgerufen wurde
_idid = 5000;
_tLastEvent = 0.0;
_event_n = 0;
SolverDefaultImplementation::initialize();
_dimSys = _continuous_system->getDimContinuousStates();
_dimZeroFunc = _event_system->getDimZeroFunc();
if (_dimSys == 0)
_dimSys = 1; // introduce dummy state
if (_dimSys <= 0)
{
_idid = -1;
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
}
else
{
// Allocate state vectors, stages and temporary arrays
if (_z)
delete[] _z;
if (_zInit)
delete[] _zInit;
if (_zWrite)
delete[] _zWrite;
if (_zeroSign)
delete[] _zeroSign;
if (_absTol)
delete[] _absTol;
if(_delta)
delete [] _delta;
if(_deltaInv)
delete [] _deltaInv;
if(_ysave)
delete [] _ysave;
_z = new double[_dimSys];
_zInit = new double[_dimSys];
_zWrite = new double[_dimSys];
_zeroSign = new int[_dimZeroFunc];
_absTol = new double[_dimSys];
_delta =new double[_dimSys];
_deltaInv =new double[_dimSys];
_ysave =new double[_dimSys];
memset(_z, 0, _dimSys * sizeof(double));
memset(_zInit, 0, _dimSys * sizeof(double));
memset(_ysave, 0, _dimSys * sizeof(double));
// Counter initialisieren
_outStps = 0;
if (_cvodesettings->getDenseOutput())
{
// Ausgabeschrittweite
_hOut = global_settings->gethOutput();
}
// Allocate memory for the solver
_cvodeMem = CVodeCreate(CV_BDF, CV_NEWTON);
if (check_flag((void*) _cvodeMem, "CVodeCreate", 0))
{
_idid = -5;
throw ModelicaSimulationError(SOLVER,/*_idid,_tCurrent,*/"Cvode::initialize()");
}
//
// Make Cvode ready for integration
//
// Set initial values for CVODE
_continuous_system->evaluateAll(IContinuous::CONTINUOUS);
_continuous_system->getContinuousStates(_zInit);
memcpy(_z, _zInit, _dimSys * sizeof(double));
// Get nominal values
_absTol[0] = 1.0; // in case of dummy state
_continuous_system->getNominalStates(_absTol);
for (int i = 0; i < _dimSys; i++)
_absTol[i] *= dynamic_cast<ISolverSettings*>(_cvodesettings)->getATol();
_CV_y0 = N_VMake_Serial(_dimSys, _zInit);
_CV_y = N_VMake_Serial(_dimSys, _z);
_CV_yWrite = N_VMake_Serial(_dimSys, _zWrite);
_CV_absTol = N_VMake_Serial(_dimSys, _absTol);
if (check_flag((void*) _CV_y0, "N_VMake_Serial", 0))
{
_idid = -5;
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
}
// Initialize Cvode (Initial values are required)
_idid = CVodeInit(_cvodeMem, CV_fCallback, _tCurrent, _CV_y0);
if (_idid < 0)
{
_idid = -5;
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
}
// Set Tolerances
_idid = CVodeSVtolerances(_cvodeMem, dynamic_cast<ISolverSettings*>(_cvodesettings)->getRTol(), _CV_absTol); // RTOL and ATOL
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
// Set the pointer to user-defined data
_idid = CVodeSetUserData(_cvodeMem, _data);
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
_idid = CVodeSetInitStep(_cvodeMem, 1e-6); // INITIAL STEPSIZE
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
_idid = CVodeSetMaxOrd(_cvodeMem, 5); // Max Order
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVoder::initialize()");
_idid = CVodeSetMaxConvFails(_cvodeMem, 100); // Maximale Fehler im Konvergenztest
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVoder::initialize()");
_idid = CVodeSetStabLimDet(_cvodeMem, TRUE); // Stability Detection
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVoder::initialize()");
_idid = CVodeSetMinStep(_cvodeMem, dynamic_cast<ISolverSettings*>(_cvodesettings)->getLowerLimit()); // MINIMUM STEPSIZE
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
_idid = CVodeSetMaxStep(_cvodeMem, global_settings->getEndTime() / 10.0); // MAXIMUM STEPSIZE
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
_idid = CVodeSetMaxNonlinIters(_cvodeMem, 5); // Max number of iterations
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
_idid = CVodeSetMaxErrTestFails(_cvodeMem, 100);
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
_idid = CVodeSetMaxNumSteps(_cvodeMem, 1e3); // Max Number of steps
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,/*_idid,_tCurrent,*/"Cvode::initialize()");
// Initialize linear solver
#ifdef USE_SUNDIALS_LAPACK
_idid = CVLapackDense(_cvodeMem, _dimSys);
#else
_idid = CVDense(_cvodeMem, _dimSys);
#endif
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"Cvode::initialize()");
// Use own jacobian matrix
// Check if Colored Jacobians are worth to use
#if SUNDIALS_MAJOR_VERSION >= 2 || (SUNDIALS_MAJOR_VERSION == 2 && SUNDIALS_MINOR_VERSION >= 4)
_maxColors = _system->getAMaxColors();
if(_maxColors < _dimSys && _continuous_system->getDimContinuousStates() > 0)
{
// _idid = CVDlsSetDenseJacFn(_cvodeMem, &CV_JCallback);
// initializeColoredJac();
}
#endif
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,"CVode::initialize()");
if (_dimZeroFunc)
{
_idid = CVodeRootInit(_cvodeMem, _dimZeroFunc, &CV_ZerofCallback);
memset(_zeroSign, 0, _dimZeroFunc * sizeof(int));
_idid = CVodeSetRootDirection(_cvodeMem, _zeroSign);
if (_idid < 0)
throw ModelicaSimulationError(SOLVER,/*_idid,_tCurrent,*/"CVode::initialize()");
memset(_zeroSign, -1, _dimZeroFunc * sizeof(int));
memset(_zeroVal, -1, _dimZeroFunc * sizeof(int));
}
_cvode_initialized = true;
LOGGER_WRITE("Cvode: initialized",LC_SOLV,LL_DEBUG);
}
}
/**
* Solves an initial value problem using CVODES to integrate over a system of
* ODEs with optional forward sensitivity analysis. The initial conditions for
* the system and for the sensitivity analysis are expected to be in the first
* rows of simdata and sensitivities, respectively.
*
* @param [in] rhs the right-hand side of the system of ODEs
* @param [in] num_timepoints the number of timepoints
* @param [in] num_species the number of independent variables
* @param [in] num_sens the number of parameters to compute sensitivities
* for (set to zero to disable sensitivity
* calculations)
* @param [in] timepoints the timepoints at which data is to be returned
* @param [in] params parameters
* @param [in] sensi the indices of the parameters to compute the
* sensitivities for (may be NULL to compute the
* sensitivities for all parameters)
* @param [in] options additional options for the integrator
* @param [out] simdata contains the state values for each species at
* each timepoint in column-major order.
* @param [out] sensitivities sensitivities of each parameter in sensi
* with respect to each independent variable.
* The sensitivity of parameter j with respect to
* variable k at timepoint i is stored at
* (j * num_species + k) * lds + i.
* May be NULL if sensitivities are not to be
* calculated.
* @param [in] lds leading dimension of simdata and sensitivities
*
* @return 0 on success,
* GMCMC_ENOMEM if there was not enough memory to create the solver,
* GMCMC_EINVAL if there was an invalid argument to the function,
* GMCMC_ELINAL if the solution could not be found.
*/
int cvodes_solve(gmcmc_ode_rhs rhs, size_t num_timepoints, size_t num_species, size_t num_params, size_t num_sens, const double * timepoints, const double * params, const size_t * sensi, const cvodes_options * options, double * simdata, double * sensitivities, size_t lds) {
int error;
// Set vector of initial values
N_Vector y = N_VNew_Serial((long int)num_species);
for (size_t j = 0; j < num_species; j++)
NV_Ith_S(y, j) = simdata[j * lds];
// Create CVODES object
void * cvode_mem;
if ((cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON)) == NULL)
GMCMC_ERROR("Failed to allocate ODE solver", GMCMC_ENOMEM);
// Initialise CVODES solver
if ((error = CVodeInit(cvode_mem, cvodes_rhs, timepoints[0], y)) != CV_SUCCESS) {
CVodeFree(&cvode_mem);
GMCMC_ERROR("Failed to initialise ODE solver", (error == CV_ILL_INPUT) ? GMCMC_EINVAL : GMCMC_ENOMEM);
}
// Set integration tolerances
if ((error = CVodeSStolerances(cvode_mem, options->reltol, options->abstol)) != CV_SUCCESS) {
CVodeFree(&cvode_mem);
GMCMC_ERROR("Failed to set ODE solver integration tolerances", (error == CV_ILL_INPUT) ? GMCMC_EINVAL : GMCMC_ENOMEM);
}
// Create a copy of the parameters in case CVODES modifies them
realtype * sens_params;
if ((sens_params = malloc(num_params * sizeof(realtype))) == NULL) {
CVodeFree(&cvode_mem);
GMCMC_ERROR("Failed to allocate copy of parameter vector for sensitivity analysis", GMCMC_ENOMEM);
}
for (size_t i = 0; i < num_params; i++)
sens_params[i] = (realtype)params[i];
// Set optional inputs
cvodes_userdata userdata = { rhs, sens_params };
if ((error = CVodeSetUserData(cvode_mem, &userdata)) != CV_SUCCESS) {
CVodeFree(&cvode_mem);
free(sens_params);
GMCMC_ERROR("Failed to set ODE solver user data", GMCMC_EINVAL);
}
// Attach linear solver module
if ((error = CVLapackDense(cvode_mem, (int)num_species)) != CV_SUCCESS) {
CVodeFree(&cvode_mem);
free(sens_params);
GMCMC_ERROR("Failed to attach ODE solver module", (error == CV_ILL_INPUT) ? GMCMC_EINVAL : GMCMC_ENOMEM);
}
N_Vector * yS = NULL;
int * plist = NULL;
if (num_sens > 0) {
// Set sensitivity initial conditions
yS = N_VCloneVectorArray_Serial((int)num_sens, y);
for (size_t j = 0; j < num_sens; j++) {
for (size_t i = 0; i < num_species; i++)
NV_Ith_S(yS[j], i) = sensitivities[(j * num_species + i) * lds];
}
// Activate sensitivity calculations
// Use default finite differences
if ((error = CVodeSensInit(cvode_mem, (int)num_sens, CV_SIMULTANEOUS, NULL, yS)) != CV_SUCCESS) {
CVodeFree(&cvode_mem);
free(sens_params);
GMCMC_ERROR("Failed to activate ODE solver sensitivity calculations", (error == CV_ILL_INPUT) ? GMCMC_EINVAL : GMCMC_ENOMEM);
}
// Set sensitivity tolerances
if ((error = CVodeSensEEtolerances(cvode_mem)) != CV_SUCCESS) {
CVodeFree(&cvode_mem);
free(sens_params);
GMCMC_ERROR("Failed to set ODE solver sensitivity tolerances", (error == CV_ILL_INPUT) ? GMCMC_EINVAL : GMCMC_ENOMEM);
}
if (sensi != NULL) {
if ((plist = malloc(num_sens * sizeof(int))) == NULL) {
CVodeFree(&cvode_mem);
free(sens_params);
GMCMC_ERROR("Failed to allocate sensitivity parameter list", GMCMC_ENOMEM);
}
for (size_t i = 0; i < num_sens; i++)
plist[i] = (int)sensi[i];
}
// Set sensitivity analysis optional inputs
if ((error = CVodeSetSensParams(cvode_mem, sens_params, NULL, plist)) != CV_SUCCESS) {
CVodeFree(&cvode_mem);
free(plist);
free(sens_params);
GMCMC_ERROR("Failed to set ODE solver sensitivity parameters", (error == CV_ILL_INPUT) ? GMCMC_EINVAL : GMCMC_ENOMEM);
}
}
// Advance solution in time
realtype tret;
for (size_t i = 1; i < num_timepoints; i++) {
if ((error = CVode(cvode_mem, timepoints[i], y, &tret, CV_NORMAL)) != CV_SUCCESS) {
free(plist);
free(sens_params);
CVodeFree(&cvode_mem);
GMCMC_ERROR("Failed to advance ODE solution", GMCMC_ELINAL);
}
for (size_t j = 0; j < num_species; j++)
simdata[j * lds + i] = NV_Ith_S(y, j);
// Extract the sensitivity solution
if (yS != NULL) {
if ((error = CVodeGetSens(cvode_mem, &tret, yS)) != CV_SUCCESS) {
free(plist);
free(sens_params);
CVodeFree(&cvode_mem);
GMCMC_ERROR("Failed to extract ODE sensitivity solution", GMCMC_ELINAL);
}
for (size_t j = 0; j < num_sens; j++) {
for (size_t k = 0; k < num_species; k++)
sensitivities[(j * num_species + k) * lds + i] = NV_Ith_S(yS[j], k);
}
}
}
N_VDestroy(y);
if (yS != NULL)
N_VDestroyVectorArray_Serial(yS, (int)num_sens);
free(plist);
free(sens_params);
// Free solver memory
CVodeFree(&cvode_mem);
return 0;
}
int main()
{
realtype abstol, reltol, t, tout;
N_Vector u;
UserData data;
void *cvode_mem;
int iout, flag;
u = NULL;
data = NULL;
cvode_mem = NULL;
/* Allocate memory, and set problem data, initial values, tolerances */
u = N_VNew_Serial(NEQ);
if(check_flag((void *)u, "N_VNew_Serial", 0)) return(1);
data = AllocUserData();
if(check_flag((void *)data, "AllocUserData", 2)) return(1);
InitUserData(data);
SetInitialProfiles(u, data->dx, data->dy);
abstol=ATOL;
reltol=RTOL;
/* Call CVodeCreate to create the solver memory and specify the
* Backward Differentiation Formula and the use of a Newton iteration */
cvode_mem = CVodeCreate(CV_BDF, CV_NEWTON);
if(check_flag((void *)cvode_mem, "CVodeCreate", 0)) return(1);
/* Set the pointer to user-defined data */
flag = CVodeSetUserData(cvode_mem, data);
if(check_flag(&flag, "CVodeSetUserData", 1)) return(1);
/* Call CVodeInit to initialize the integrator memory and specify the
* user's right hand side function in u'=f(t,u), the inital time T0, and
* the initial dependent variable vector u. */
flag = CVodeInit(cvode_mem, f, T0, u);
if(check_flag(&flag, "CVodeInit", 1)) return(1);
/* Call CVodeSStolerances to specify the scalar relative tolerance
* and scalar absolute tolerances */
flag = CVodeSStolerances(cvode_mem, reltol, abstol);
if (check_flag(&flag, "CVodeSStolerances", 1)) return(1);
/* Call CVSpgmr to specify the linear solver CVSPGMR
* with left preconditioning and the maximum Krylov dimension maxl */
flag = CVSpgmr(cvode_mem, PREC_LEFT, 0);
if(check_flag(&flag, "CVSpgmr", 1)) return(1);
/* set the JAcobian-times-vector function */
flag = CVSpilsSetJacTimesVecFn(cvode_mem, jtv);
if(check_flag(&flag, "CVSpilsSetJacTimesVecFn", 1)) return(1);
/* Set modified Gram-Schmidt orthogonalization */
flag = CVSpilsSetGSType(cvode_mem, MODIFIED_GS);
if(check_flag(&flag, "CVSpilsSetGSType", 1)) return(1);
/* Set the preconditioner solve and setup functions */
flag = CVSpilsSetPreconditioner(cvode_mem, Precond, PSolve);
if(check_flag(&flag, "CVSpilsSetPreconditioner", 1)) return(1);
/* In loop over output points, call CVode, print results, test for error */
printf(" \n2-species diurnal advection-diffusion problem\n\n");
for (iout=1, tout = TWOHR; iout <= NOUT; iout++, tout += TWOHR) {
flag = CVode(cvode_mem, tout, u, &t, CV_NORMAL);
PrintOutput(cvode_mem, u, t);
if(check_flag(&flag, "CVode", 1)) break;
}
PrintFinalStats(cvode_mem);
/* Free memory */
N_VDestroy_Serial(u);
FreeUserData(data);
CVodeFree(&cvode_mem);
return(0);
}
void CvodeSolver::initialize(const double &pVoiStart, const int &pStatesCount,
double *pConstants, double *pStates,
double *pRates, double *pAlgebraic,
ComputeRatesFunction pComputeRates)
{
if (!mSolver) {
// Initialise the ODE solver itself
OpenCOR::CoreSolver::CoreOdeSolver::initialize(pVoiStart, pStatesCount,
pConstants, pStates,
pRates, pAlgebraic,
pComputeRates);
// Retrieve some of the CVODE properties
if (mProperties.contains(MaximumStepProperty)) {
mMaximumStep = mProperties.value(MaximumStepProperty).toDouble();
} else {
emit error(QObject::tr("the 'maximum step' property value could not be retrieved"));
return;
}
if (mProperties.contains(MaximumNumberOfStepsProperty)) {
mMaximumNumberOfSteps = mProperties.value(MaximumNumberOfStepsProperty).toInt();
} else {
emit error(QObject::tr("the 'maximum number of steps' property value could not be retrieved"));
return;
}
if (mProperties.contains(RelativeToleranceProperty)) {
mRelativeTolerance = mProperties.value(RelativeToleranceProperty).toDouble();
} else {
emit error(QObject::tr("the 'relative tolerance' property value could not be retrieved"));
return;
}
if (mProperties.contains(AbsoluteToleranceProperty)) {
mAbsoluteTolerance = mProperties.value(AbsoluteToleranceProperty).toDouble();
} else {
emit error(QObject::tr("the 'absolute tolerance' property value could not be retrieved"));
return;
}
// Create the states vector
mStatesVector = N_VMake_Serial(pStatesCount, pStates);
// Create the CVODE solver
mSolver = CVodeCreate(CV_BDF, CV_NEWTON);
// Use our own error handler
CVodeSetErrHandlerFn(mSolver, errorHandler, this);
// Initialise the CVODE solver
CVodeInit(mSolver, rhsFunction, pVoiStart, mStatesVector);
// Set some user data
delete mUserData; // Just in case the solver got initialised before
mUserData = new CvodeSolverUserData(pConstants, pAlgebraic,
pComputeRates);
CVodeSetUserData(mSolver, mUserData);
// Set the linear solver
CVDense(mSolver, pStatesCount);
// Set the maximum step
CVodeSetMaxStep(mSolver, mMaximumStep);
// Set the maximum number of steps
CVodeSetMaxNumSteps(mSolver, mMaximumNumberOfSteps);
// Set the relative and absolute tolerances
CVodeSStolerances(mSolver, mRelativeTolerance, mAbsoluteTolerance);
} else {
// Reinitialise the CVODE object
CVodeReInit(mSolver, pVoiStart, mStatesVector);
}
}