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[Reactor] Improve CVODES error handling

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Include the name of the return code flag, not just its numeric value,
and the CVODES-generated error message for all errors.
This commit is contained in:
Ray Speth 2023-08-04 11:57:59 -04:00 committed by Ingmar Schoegl
parent 3ec4577a86
commit e6c7030735
2 changed files with 34 additions and 47 deletions
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4
include/cantera/numerics/CVodesIntegrator.h
View File

@ -90,6 +90,10 @@ protected:
private:
void sensInit(double t0, FuncEval& func);
//! Check whether a CVODES method indicated an error. If so, throw an exception
//! containing the method name and the error code stashed by the cvodes_err() function.
void checkError(long flag, const string& ctMethod, const string& cvodesMethod) const;
size_t m_neq = 0;
void* m_cvode_mem = nullptr;
SundialsContext m_sundials_ctx; //!< SUNContext object for Sundials>=6.0

77
src/numerics/CVodesIntegrator.cpp
View File

@ -236,10 +236,8 @@ void CVodesIntegrator::sensInit(double t0, FuncEval& func)
int flag = CVodeSensInit(m_cvode_mem, static_cast<int>(m_np),
CV_STAGGERED, CVSensRhsFn(0), m_yS);
checkError(flag, "sensInit", "CVodeSensInit");
if (flag != CV_SUCCESS) {
throw CanteraError("CVodesIntegrator::sensInit", "Error in CVodeSensInit");
}
vector_fp atol(m_np);
for (size_t n = 0; n < m_np; n++) {
// This scaling factor is tuned so that reaction and species enthalpy
@ -247,6 +245,7 @@ void CVodesIntegrator::sensInit(double t0, FuncEval& func)
atol[n] = m_abstolsens / func.m_paramScales[n];
}
flag = CVodeSensSStolerances(m_cvode_mem, m_reltolsens, atol.data());
checkError(flag, "sensInit", "CVodeSensSStolerances");
}
void CVodesIntegrator::initialize(double t0, FuncEval& func)
@ -311,39 +310,24 @@ void CVodesIntegrator::initialize(double t0, FuncEval& func)
"CVodeInit failed.");
}
}
CVodeSetErrHandlerFn(m_cvode_mem, &cvodes_err, this);
flag = CVodeSetErrHandlerFn(m_cvode_mem, &cvodes_err, this);
if (m_itol == CV_SV) {
flag = CVodeSVtolerances(m_cvode_mem, m_reltol, m_abstol);
checkError(flag, "initialize", "CVodeSVtolerances");
} 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.");
}
checkError(flag, "initialize", "CVodeSStolerances");
}
flag = CVodeSetUserData(m_cvode_mem, &func);
if (flag != CV_SUCCESS) {
throw CanteraError("CVodesIntegrator::initialize",
"CVodeSetUserData failed.");
}
checkError(flag, "initialize", "CVodeSetUserData");
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.");
}
checkError(flag, "initialize", "CVodeSetSensParams");
}
applyOptions();
}
@ -361,10 +345,7 @@ void CVodesIntegrator::reinitialize(double t0, FuncEval& func)
m_preconditioner->initialize(m_neq);
}
int result = CVodeReInit(m_cvode_mem, m_t0, m_y);
if (result != CV_SUCCESS) {
throw CanteraError("CVodesIntegrator::reinitialize",
"CVodeReInit failed. result = {}", result);
}
checkError(result, "reinitialize", "CVodeReInit");
applyOptions();
}
@ -494,7 +475,8 @@ void CVodesIntegrator::applyOptions()
}
if (m_maxord > 0) {
CVodeSetMaxOrd(m_cvode_mem, m_maxord);
int flag = CVodeSetMaxOrd(m_cvode_mem, m_maxord);
checkError(flag, "applyOptions", "CVodeSetMaxOrd");
}
if (m_maxsteps > 0) {
CVodeSetMaxNumSteps(m_cvode_mem, m_maxsteps);
@ -543,10 +525,7 @@ void CVodesIntegrator::integrate(double tout)
nsteps++;
}
int flag = CVodeGetDky(m_cvode_mem, tout, 0, m_y);
if (flag != CV_SUCCESS) {
throw CanteraError("CvodesIntegrator::integrate",
"CVodeGetDky failed. result = {}", flag);
}
checkError(flag, "integrate", "CVodeGetDky");
m_time = tout;
m_sens_ok = false;
}
@ -574,16 +553,7 @@ double CVodesIntegrator::step(double tout)
double* CVodesIntegrator::derivative(double tout, int n)
{
int flag = CVodeGetDky(m_cvode_mem, tout, n, m_dky);
if (flag != CV_SUCCESS) {
string f_errs = m_func->getErrors();
if (!f_errs.empty()) {
f_errs = "Exceptions caught evaluating derivative:\n" + f_errs;
}
throw CanteraError("CVodesIntegrator::derivative",
"CVodes error encountered. Error code: {}\n{}\n"
"{}",
flag, m_error_message, f_errs);
}
checkError(flag, "derivative", "CVodeGetDky");
return NV_DATA_S(m_dky);
}
@ -668,10 +638,7 @@ double CVodesIntegrator::sensitivity(size_t k, size_t p)
}
if (!m_sens_ok && m_np) {
int flag = CVodeGetSens(m_cvode_mem, &m_time, m_yS);
if (flag != CV_SUCCESS) {
throw CanteraError("CVodesIntegrator::sensitivity",
"CVodeGetSens failed. Error code: {}", flag);
}
checkError(flag, "sensitivity", "CVodeGetSens");
m_sens_ok = true;
}
@ -711,4 +678,20 @@ string CVodesIntegrator::getErrorInfo(int N)
return to_string(s);
}
void CVodesIntegrator::checkError(long flag, const string& ctMethod,
const string& cvodesMethod) const
{
if (flag == CV_SUCCESS) {
return;
} else if (flag == CV_MEM_NULL) {
throw CanteraError("CVodesIntegrator::" + ctMethod,
"CVODES integrator is not initialized");
} else {
const char* flagname = CVodeGetReturnFlagName(flag);
throw CanteraError("CVodesIntegrator::" + ctMethod,
"{} returned error code {} ({}):\n{}",
cvodesMethod, flag, flagname, m_error_message);
}
}
}