Allow setting MaxConvFails and MaxNonlinIters on solvers (#2335)

See [CVodeSetMaxConvFails](https://sundials.readthedocs.io/en/latest/cvodes/Usage/SIM.html#c.CVodeSetMaxConvFails) and [CVodeSetMaxNonlinIters](https://sundials.readthedocs.io/en/latest/cvodes/Usage/SIM.html#c.CVodeSetMaxNonlinIters). Closes #2333.
AMICI-dev · Mar 4, 2024 · 239ce2c · 239ce2c
1 parent 4782cad
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Showing 9 changed files with 132 additions and 4 deletions.
diff --git a/include/amici/serialization.h b/include/amici/serialization.h
@@ -85,6 +85,8 @@ void serialize(Archive& ar, amici::Solver& s, unsigned int const /*version*/) {
     ar & s.check_sensi_steadystate_conv_;
     ar & s.rdata_mode_;
     ar & s.maxtime_;
+    ar & s.max_conv_fails_;
+    ar & s.max_nonlin_iters_;
 }
 
 /**

diff --git a/include/amici/solver.h b/include/amici/solver.h
@@ -936,6 +936,34 @@ class Solver {
         check_sensi_steadystate_conv_ = flag;
     }
 
+    /**
+     * @brief Set the maximum number of nonlinear solver iterations permitted
+     * per step.
+     * @param max_nonlin_iters maximum number of nonlinear solver iterations
+     */
+    void setMaxNonlinIters(int max_nonlin_iters);
+
+    /**
+     * @brief Get the maximum number of nonlinear solver iterations permitted
+     * per step.
+     * @return maximum number of nonlinear solver iterations
+     */
+    int getMaxNonlinIters() const;
+
+    /**
+     * @brief Set the maximum number of nonlinear solver convergence failures
+     * permitted per step.
+     * @param max_conv_fails maximum number of nonlinear solver convergence
+     */
+    void setMaxConvFails(int max_conv_fails);
+
+    /**
+     * @brief Get the maximum number of nonlinear solver convergence failures
+     * permitted per step.
+     * @return maximum number of nonlinear solver convergence
+     */
+    int getMaxConvFails() const;
+
     /**
      * @brief Serialize Solver (see boost::serialization::serialize)
      * @param ar Archive to serialize to
@@ -1712,6 +1740,18 @@ class Solver {
         SensitivityMethod const sensi_meth, bool preequilibration
     ) const;
 
+    /**
+     * @brief Apply the maximum number of nonlinear solver iterations permitted
+     * per step.
+     */
+    virtual void apply_max_nonlin_iters() const = 0;
+
+    /**
+     * @brief Apply the maximum number of nonlinear solver convergence failures
+     * permitted per step.
+     */
+    virtual void apply_max_conv_fails() const = 0;
+
     /** state (dimension: nx_solver) */
     mutable AmiVector x_{0};
 
@@ -1844,6 +1884,13 @@ class Solver {
      */
     bool check_sensi_steadystate_conv_{true};
 
+    /** Maximum number of nonlinear solver iterations permitted per step */
+    int max_nonlin_iters_{3};
+
+    /** Maximum number of nonlinear solver convergence failures permitted per
+     *  step */
+    int max_conv_fails_{10};
+
     /** CPU time, forward solve */
     mutable realtype cpu_time_{0.0};
 

diff --git a/include/amici/solver_cvodes.h b/include/amici/solver_cvodes.h
@@ -249,6 +249,10 @@ class CVodeSolver : public Solver {
     void setJacTimesVecFnB(int which) const override;
 
     void setSparseJacFn_ss() const override;
+
+    void apply_max_nonlin_iters() const override;
+
+    void apply_max_conv_fails() const override;
 };
 
 } // namespace amici

diff --git a/include/amici/solver_idas.h b/include/amici/solver_idas.h
@@ -229,6 +229,10 @@ class IDASolver : public Solver {
     void setJacTimesVecFnB(int which) const override;
 
     void setSparseJacFn_ss() const override;
+
+    void apply_max_nonlin_iters() const override;
+
+    void apply_max_conv_fails() const override;
 };
 
 } // namespace amici

diff --git a/src/hdf5.cpp b/src/hdf5.cpp
@@ -895,6 +895,16 @@ void writeSolverSettingsToHDF5(
         file.getId(), hdf5Location.c_str(), "check_sensi_steadystate_conv",
         &ibuffer, 1
     );
+
+    ibuffer = static_cast<int>(solver.getMaxNonlinIters());
+    H5LTset_attribute_int(
+        file.getId(), hdf5Location.c_str(), "max_nonlin_iters", &ibuffer, 1
+    );
+
+    ibuffer = static_cast<int>(solver.getMaxConvFails());
+    H5LTset_attribute_int(
+        file.getId(), hdf5Location.c_str(), "max_conv_fails", &ibuffer, 1
+    );
 }
 
 void readSolverSettingsFromHDF5(
@@ -1106,6 +1116,18 @@ void readSolverSettingsFromHDF5(
             file, datasetPath, "check_sensi_steadystate_conv"
         ));
     }
+
+    if (attributeExists(file, datasetPath, "max_nonlin_iters")) {
+        solver.setMaxNonlinIters(
+            getIntScalarAttribute(file, datasetPath, "max_nonlin_iters")
+        );
+    }
+
+    if (attributeExists(file, datasetPath, "max_conv_fails")) {
+        solver.setMaxConvFails(
+            getIntScalarAttribute(file, datasetPath, "max_conv_fails")
+        );
+    }
 }
 
 void readSolverSettingsFromHDF5(

diff --git a/src/newton_solver.cpp b/src/newton_solver.cpp
@@ -188,9 +188,7 @@ void NewtonSolverSparse::prepareLinearSystemB(
     Model& model, SimulationState const& state
 ) {
     /* Get sparse Jacobian */
-    model.fJSparseB(
-        state.t, 0.0, state.x, state.dx, xB_, dxB_, xdot_, Jtmp_
-    );
+    model.fJSparseB(state.t, 0.0, state.x, state.dx, xB_, dxB_, xdot_, Jtmp_);
     Jtmp_.refresh();
     auto status = SUNLinSolSetup_KLU(linsol_, Jtmp_);
     if (status != SUNLS_SUCCESS)

diff --git a/src/solver.cpp b/src/solver.cpp
@@ -44,6 +44,8 @@ Solver::Solver(Solver const& other)
     , rdata_mode_(other.rdata_mode_)
     , newton_step_steadystate_conv_(other.newton_step_steadystate_conv_)
     , check_sensi_steadystate_conv_(other.check_sensi_steadystate_conv_)
+    , max_nonlin_iters_(other.max_nonlin_iters_)
+    , max_conv_fails_(other.max_conv_fails_)
     , maxstepsB_(other.maxstepsB_)
     , sensi_(other.sensi_) {}
 
@@ -191,6 +193,9 @@ void Solver::setup(
     if (model->nt() > 1)
         calcIC(model->getTimepoint(1));
 
+    apply_max_nonlin_iters();
+    apply_max_conv_fails();
+
     cpu_time_ = 0.0;
     cpu_timeB_ = 0.0;
 }
@@ -553,7 +558,9 @@ bool operator==(Solver const& a, Solver const& b) {
                == b.newton_step_steadystate_conv_)
            && (a.check_sensi_steadystate_conv_
                == b.check_sensi_steadystate_conv_)
-           && (a.rdata_mode_ == b.rdata_mode_);
+           && (a.rdata_mode_ == b.rdata_mode_)
+           && (a.max_conv_fails_ == b.max_conv_fails_)
+           && (a.max_nonlin_iters_ == b.max_nonlin_iters_);
 }
 
 void Solver::applyTolerances() const {
@@ -666,6 +673,24 @@ void Solver::checkSensitivityMethod(
         resetMutableMemory(nx(), nplist(), nquad());
 }
 
+void Solver::setMaxNonlinIters(int max_nonlin_iters) {
+    if (max_nonlin_iters < 0)
+        throw AmiException("max_nonlin_iters must be a non-negative number");
+
+    max_nonlin_iters_ = max_nonlin_iters;
+}
+
+int Solver::getMaxNonlinIters() const { return max_nonlin_iters_; }
+
+void Solver::setMaxConvFails(int max_conv_fails) {
+    if (max_conv_fails < 0)
+        throw AmiException("max_conv_fails must be a non-negative number");
+
+    max_conv_fails_ = max_conv_fails;
+}
+
+int Solver::getMaxConvFails() const { return max_conv_fails_; }
+
 int Solver::getNewtonMaxSteps() const { return newton_maxsteps_; }
 
 void Solver::setNewtonMaxSteps(int const newton_maxsteps) {

diff --git a/src/solver_cvodes.cpp b/src/solver_cvodes.cpp
@@ -257,6 +257,19 @@ void CVodeSolver::setSparseJacFn_ss() const {
         throw CvodeException(status, "CVodeSetJacFn");
 }
 
+void CVodeSolver::apply_max_nonlin_iters() const {
+    int status
+        = CVodeSetMaxNonlinIters(solver_memory_.get(), getMaxNonlinIters());
+    if (status != CV_SUCCESS)
+        throw CvodeException(status, "CVodeSetMaxNonlinIters");
+}
+
+void CVodeSolver::apply_max_conv_fails() const {
+    int status = CVodeSetMaxConvFails(solver_memory_.get(), getMaxConvFails());
+    if (status != CV_SUCCESS)
+        throw CvodeException(status, "CVodeSetMaxConvFails");
+}
+
 Solver* CVodeSolver::clone() const { return new CVodeSolver(*this); }
 
 void CVodeSolver::allocateSolver() const {

diff --git a/src/solver_idas.cpp b/src/solver_idas.cpp
@@ -254,6 +254,19 @@ void IDASolver::setSparseJacFn_ss() const {
         throw IDAException(status, "IDASetJacFn");
 }
 
+void IDASolver::apply_max_nonlin_iters() const {
+    int status
+        = IDASetMaxNonlinIters(solver_memory_.get(), getMaxNonlinIters());
+    if (status != IDA_SUCCESS)
+        throw IDAException(status, "IDASetMaxNonlinIters");
+}
+
+void IDASolver::apply_max_conv_fails() const {
+    int status = IDASetMaxConvFails(solver_memory_.get(), getMaxConvFails());
+    if (status != IDA_SUCCESS)
+        throw IDAException(status, "IDASetMaxConvFails");
+}
+
 Solver* IDASolver::clone() const { return new IDASolver(*this); }
 
 void IDASolver::allocateSolver() const {