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perf(thread saftey): All Engines are now thread safe

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Previously engines were not thread safe, a seperate engine would be
needed for every thread. This is no longer the case. This allows for
much more efficient parallel execution
This commit is contained in:
Emily Boudreaux
2025-12-12 12:08:47 -05:00
parent c7574a2f3d
commit e114c0e240
46 changed files with 3685 additions and 1604 deletions
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271
src/include/gridfire/engine/engine_graph.h
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@@ -14,6 +14,8 @@
#include "gridfire/engine/procedures/construction.h"
#include "gridfire/config/config.h"
#include "gridfire/engine/scratchpads/blob.h"
#include "ankerl/unordered_dense.h"
#include <string>
@@ -31,10 +33,6 @@
#include "gridfire/reaction/weak/weak_interpolator.h"
#include "gridfire/reaction/weak/weak_rate_library.h"
// PERF: The function getNetReactionStoichiometry returns a map of species to their stoichiometric coefficients for a given reaction.
// this makes extra copies of the species, which is not ideal and could be optimized further.
// Even more relevant is the member m_reactionIDMap which makes copies of a REACLIBReaction for each reaction ID.
// REACLIBReactions are quite large data structures, so this could be a performance bottleneck.
namespace gridfire::engine {
/**
* @brief Alias for CppAD AD type for double precision.
@@ -154,6 +152,7 @@ namespace gridfire::engine {
* @see StepDerivatives
*/
[[nodiscard]] std::expected<StepDerivatives<double>, engine::EngineStatus> calculateRHSAndEnergy(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
@@ -177,6 +176,7 @@ namespace gridfire::engine {
* @see StepDerivatives
*/
[[nodiscard]] std::expected<StepDerivatives<double>, EngineStatus> calculateRHSAndEnergy(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract& comp,
double T9,
double rho,
@@ -198,6 +198,7 @@ namespace gridfire::engine {
* @see EnergyDerivatives
*/
[[nodiscard]] EnergyDerivatives calculateEpsDerivatives(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
@@ -222,12 +223,15 @@ namespace gridfire::engine {
* @see EnergyDerivatives
*/
[[nodiscard]] EnergyDerivatives calculateEpsDerivatives(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const reaction::ReactionSet &activeReactions
) const;
void generate_jacobian_sparsity_pattern();
/**
* @brief Generates the Jacobian matrix for the current state.
*
@@ -242,6 +246,7 @@ namespace gridfire::engine {
* @see getJacobianMatrixEntry()
*/
[[nodiscard]] NetworkJacobian generateJacobianMatrix(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
@@ -260,6 +265,7 @@ namespace gridfire::engine {
* @see generateJacobianMatrix()
*/
[[nodiscard]] NetworkJacobian generateJacobianMatrix(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
@@ -282,20 +288,13 @@ namespace gridfire::engine {
* @see getJacobianMatrixEntry()
*/
[[nodiscard]] NetworkJacobian generateJacobianMatrix(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
const SparsityPattern &sparsityPattern
) const override;
/**
* @brief Generates the stoichiometry matrix for the network.
*
* This method computes and stores the stoichiometry matrix,
* which encodes the net change of each species in each reaction.
*/
void generateStoichiometryMatrix() override;
/**
* @brief Calculates the molar reaction flow for a given reaction.
*
@@ -310,6 +309,7 @@ namespace gridfire::engine {
*
*/
[[nodiscard]] double calculateMolarReactionFlow(
scratch::StateBlob&,
const reaction::Reaction& reaction,
const fourdst::composition::CompositionAbstract &comp,
double T9,
@@ -320,51 +320,19 @@ namespace gridfire::engine {
* @brief Gets the list of species in the network.
* @return Vector of Species objects representing all network species.
*/
[[nodiscard]] const std::vector<fourdst::atomic::Species>& getNetworkSpecies() const override;
[[nodiscard]] const std::vector<fourdst::atomic::Species>& getNetworkSpecies(
scratch::StateBlob &ctx
) const override;
/**
* @brief Gets the set of logical reactions in the network.
* @return Reference to the LogicalReactionSet containing all reactions.
*/
[[nodiscard]] const reaction::ReactionSet& getNetworkReactions() const override;
/**
* @brief Sets the reactions for the network.
*
* @param reactions The set of reactions to use in the network.
*
* This method replaces the current set of reactions in the network
* with the provided set. It marks the engine as stale, requiring
* regeneration of matrices and recalculation of rates.
*/
void setNetworkReactions(const reaction::ReactionSet& reactions) override;
/**
* @brief Gets the net stoichiometry for a given reaction.
*
* @param reaction The reaction for which to get the stoichiometry.
* @return Map of species to their stoichiometric coefficients.
*/
[[nodiscard]] static std::unordered_map<fourdst::atomic::Species, int> getNetReactionStoichiometry(
const reaction::Reaction& reaction
);
/**
* @brief Gets an entry from the stoichiometry matrix.
*
* @param species Species to look up stoichiometry for.
* @param reaction Reaction to find.
* @return Stoichiometric coefficient for the species in the reaction.
*
* The stoichiometry matrix must have been generated by `generateStoichiometryMatrix()`.
*
* @see generateStoichiometryMatrix()
*/
[[nodiscard]] int getStoichiometryMatrixEntry(
const fourdst::atomic::Species& species,
const reaction::Reaction& reaction
[[nodiscard]] const reaction::ReactionSet& getNetworkReactions(
scratch::StateBlob&
) const override;
/**
* @brief Computes timescales for all species in the network.
*
@@ -376,8 +344,8 @@ namespace gridfire::engine {
* This method estimates the timescale for abundance change of each species,
* which can be used for timestep control or diagnostics.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, engine::EngineStatus>
getSpeciesTimescales(
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, EngineStatus> getSpeciesTimescales(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
@@ -397,6 +365,7 @@ namespace gridfire::engine {
* calculations with different reaction sets without modifying the engine's internal state.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, EngineStatus> getSpeciesTimescales(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
@@ -415,8 +384,8 @@ namespace gridfire::engine {
* This method estimates the destruction timescale for each species,
* which can be useful for understanding reaction flows and equilibrium states.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, engine::EngineStatus>
getSpeciesDestructionTimescales(
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, EngineStatus> getSpeciesDestructionTimescales(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
@@ -436,6 +405,7 @@ namespace gridfire::engine {
* calculations with different reaction sets without modifying the engine's internal state.
*/
[[nodiscard]] std::expected<std::unordered_map<fourdst::atomic::Species, double>, EngineStatus> getSpeciesDestructionTimescales(
scratch::StateBlob& ctx,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho,
@@ -452,24 +422,10 @@ namespace gridfire::engine {
*
* @return The updated composition that includes all species in the network.
*/
fourdst::composition::Composition update(
fourdst::composition::Composition project(
scratch::StateBlob& ctx,
const NetIn &netIn
) override;
/**
* @brief Checks if the engine view is stale and needs to be updated.
*
* @param netIn The current network input (unused).
* @return True if the view is stale, false otherwise.
*
* @deprecated This method is deprecated and will be removed in future versions.
* Stale states are returned as part of the results of methods that
* require the ability to report them.
*/
[[deprecated]] bool isStale(
const NetIn &netIn
) override;
) const override;
/**
* @brief Checks if a given species is involved in the network.
@@ -478,6 +434,7 @@ namespace gridfire::engine {
* @return True if the species is involved in the network, false otherwise.
*/
[[nodiscard]] bool involvesSpecies(
scratch::StateBlob& ctx,
const fourdst::atomic::Species& species
) const;
@@ -498,6 +455,7 @@ namespace gridfire::engine {
* @endcode
*/
void exportToDot(
scratch::StateBlob& ctx,
const std::string& filename
) const;
@@ -518,21 +476,10 @@ namespace gridfire::engine {
* @endcode
*/
void exportToCSV(
scratch::StateBlob& ctx,
const std::string& filename
) const;
/**
* @brief Sets the electron screening model for reaction rate calculations.
*
* @param model The type of screening model to use.
*
* This method allows changing the screening model at runtime. Screening corrections
* account for the electrostatic shielding of nuclei by electrons, which affects
* reaction rates in dense stellar plasmas.
*/
void setScreeningModel(
screening::ScreeningType model
) override;
/**
* @brief Gets the current electron screening model.
@@ -544,23 +491,9 @@ namespace gridfire::engine {
* screening::ScreeningType currentModel = engine.getScreeningModel();
* @endcode
*/
[[nodiscard]] screening::ScreeningType getScreeningModel() const override;
/**
* @brief Sets whether to precompute reaction rates.
*
* @param precompute True to enable precomputation, false to disable.
*
* This method allows enabling or disabling precomputation of reaction rates
* for performance optimization. When enabled, reaction rates are computed
* once and stored for later use.
*
* @post If precomputation is enabled, reaction rates will be precomputed and cached.
* If disabled, reaction rates will be computed on-the-fly as needed.
*/
void setPrecomputation(
bool precompute
);
[[nodiscard]] screening::ScreeningType getScreeningModel(
scratch::StateBlob& ctx
) const override;
/**
* @brief Checks if precomputation of reaction rates is enabled.
@@ -570,7 +503,9 @@ namespace gridfire::engine {
* This method allows checking the current state of precomputation for
* reaction rates in the engine.
*/
[[nodiscard]] bool isPrecomputationEnabled() const;
[[nodiscard]] bool isPrecomputationEnabled(
scratch::StateBlob& ctx
) const;
/**
* @brief Gets the partition function used for reaction rate calculations.
@@ -580,7 +515,9 @@ namespace gridfire::engine {
* This method provides access to the partition function used in the engine,
* which is essential for calculating thermodynamic properties and reaction rates.
*/
[[nodiscard]] const partition::PartitionFunction& getPartitionFunction() const;
[[nodiscard]] const partition::PartitionFunction& getPartitionFunction(
scratch::StateBlob& ctx
) const;
/**
* @brief Calculates the reverse rate for a given reaction.
@@ -648,23 +585,10 @@ namespace gridfire::engine {
* This method allows checking whether the engine is configured to use
* reverse reactions in its calculations.
*/
[[nodiscard]] bool isUsingReverseReactions() const;
[[nodiscard]] bool isUsingReverseReactions(
scratch::StateBlob& ctx
) const;
/**
* @brief Sets whether to use reverse reactions in the engine.
*
* @param useReverse True to enable reverse reactions, false to disable.
*
* This method allows enabling or disabling reverse reactions in the engine.
* If disabled, only forward reactions will be considered in calculations.
*
* @post If reverse reactions are enabled, the engine will consider both
* forward and reverse reactions in its calculations. If disabled,
* only forward reactions will be considered.
*/
void setUseReverseReactions(
bool useReverse
);
/**
* @brief Gets the index of a species in the network.
@@ -676,22 +600,10 @@ namespace gridfire::engine {
* species vector. If the species is not found, it returns -1.
*/
[[nodiscard]] size_t getSpeciesIndex(
scratch::StateBlob& ctx,
const fourdst::atomic::Species &species
) const override;
/**
* @brief Maps the NetIn object to a vector of molar abundances.
*
* @param netIn The NetIn object containing the input conditions.
* @return Vector of molar abundances corresponding to the species in the network.
*
* This method converts the NetIn object into a vector of molar abundances
* for each species in the network, which can be used for further calculations.
*/
[[deprecated]] [[nodiscard]] std::vector<double> mapNetInToMolarAbundanceVector(
const NetIn &netIn
) const override;
/**
* @brief Prepares the engine for calculations with initial conditions.
*
@@ -702,32 +614,10 @@ namespace gridfire::engine {
* setting up reactions, species, and precomputing necessary data.
*/
[[nodiscard]] PrimingReport primeEngine(
scratch::StateBlob& ctx,
const NetIn &netIn
) override;
) const override;
/**
* @brief Gets the depth of the network.
*
* @return The build depth of the network.
*
* This method returns the current build depth of the reaction network,
* which indicates how many levels of reactions are included in the network.
*/
[[nodiscard]] BuildDepthType getDepth() const override;
/**
* @brief Rebuilds the reaction network based on a new composition.
*
* @param comp The new composition to use for rebuilding the network.
* @param depth The build depth to use for the network.
*
* This method rebuilds the reaction network using the provided composition
* and build depth. It updates all internal data structures accordingly.
*/
void rebuild(
const fourdst::composition::CompositionAbstract &comp,
BuildDepthType depth
) override;
/**
* @brief This will return the input comp with the molar abundances of any species not registered in that but
@@ -744,7 +634,12 @@ namespace gridfire::engine {
* have a molar abundance set to 0.
* @throws BadCollectionError If the input composition contains species not present in the network species set
*/
fourdst::composition::Composition collectComposition(const fourdst::composition::CompositionAbstract &comp, double T9, double rho) const override;
fourdst::composition::Composition collectComposition(
scratch::StateBlob&,
const fourdst::composition::CompositionAbstract &comp,
double T9,
double rho
) const override;
/**
* @brief Gets the status of a species in the network.
@@ -756,7 +651,10 @@ namespace gridfire::engine {
* returns its status (e.g., Active, Inactive, NotFound).
*/
[[nodiscard]]
SpeciesStatus getSpeciesStatus(const fourdst::atomic::Species &species) const override;
SpeciesStatus getSpeciesStatus(
scratch::StateBlob&,
const fourdst::atomic::Species &species
) const override;
[[nodiscard]] bool get_store_intermediate_reaction_contributions() const {
return m_store_intermediate_reaction_contributions;
@@ -766,7 +664,11 @@ namespace gridfire::engine {
m_store_intermediate_reaction_contributions = value;
}
[[nodiscard]] std::optional<StepDerivatives<double>> getMostRecentRHSCalculation() const override;
[[nodiscard]] std::optional<StepDerivatives<double>> getMostRecentRHSCalculation(
scratch::StateBlob&
) const override;
[[nodiscard]] const CppAD::ADFun<double>& getAuthoritativeADFun() const { return m_authoritativeADFun; }
private:
@@ -787,6 +689,7 @@ namespace gridfire::engine {
double reverse_symmetry_factor{}; ///< Symmetry factor for reverse reactions.
};
struct constants {
const double u = Constants::getInstance().get("u").value; ///< Atomic mass unit in g.
const double Na = Constants::getInstance().get("N_a").value; ///< Avogadro's number.
@@ -883,17 +786,7 @@ namespace gridfire::engine {
std::unordered_map<fourdst::atomic::Species, size_t> m_speciesToIndexMap; ///< Map from species to their index in the stoichiometry matrix.
std::unordered_map<size_t, fourdst::atomic::Species> m_indexToSpeciesMap; ///< Map from index to species in the stoichiometry matrix.
mutable CppAD::ADFun<double> m_rhsADFun; ///< CppAD function for the right-hand side of the ODE.
mutable CppAD::ADFun<double> m_epsADFun; ///< CppAD function for the energy generation rate.
mutable CppAD::sparse_jac_work m_jac_work; ///< Work object for sparse Jacobian calculations.
mutable std::vector<double> m_local_abundance_cache;
mutable std::unordered_map<size_t, StepDerivatives<double>> m_stepDerivativesCache;
mutable std::unordered_map<size_t, CppAD::sparse_rcv<std::vector<size_t>, std::vector<double>>> m_jacobianSubsetCache;
mutable std::unordered_map<size_t, CppAD::sparse_jac_work> m_jacWorkCache;
mutable std::optional<StepDerivatives<double>> m_most_recent_rhs_calculation;
bool m_has_been_primed = false; ///< Flag indicating if the engine has been primed.
std::unique_ptr<partition::PartitionFunction> m_partitionFunction; ///< Partition function for the network.
CppAD::sparse_rc<std::vector<size_t>> m_full_jacobian_sparsity_pattern; ///< Full sparsity pattern for the Jacobian matrix.
std::set<std::pair<size_t, size_t>> m_full_sparsity_set; ///< For quick lookups of the base sparsity pattern
@@ -904,14 +797,17 @@ namespace gridfire::engine {
std::unique_ptr<screening::ScreeningModel> m_screeningModel = screening::selectScreeningModel(m_screeningType);
bool m_usePrecomputation = true; ///< Flag to enable or disable using precomputed reactions for efficiency. Mathematically, this should not change the results. Generally end users should not need to change this.
std::vector<PrecomputedReaction> m_precomputed_reactions;
std::unordered_map<uint64_t, size_t> m_precomputed_reaction_index_map;
bool m_useReverseReactions = false; ///< Flag to enable or disable reverse reactions. If false, only forward reactions are considered.
bool m_store_intermediate_reaction_contributions = false; ///< Flag to enable or disable storing intermediate reaction contributions for debugging.
BuildDepthType m_depth;
std::vector<PrecomputedReaction> m_precomputedReactions; ///< Precomputed reactions for efficiency.
std::unordered_map<uint64_t, size_t> m_precomputedReactionIndexMap; ///< Set of hashed precomputed reactions for quick lookup.
std::unique_ptr<partition::PartitionFunction> m_partitionFunction; ///< Partition function for the network.
CppAD::ADFun<double> m_authoritativeADFun;
const size_t m_state_blob_offset;
private:
/**
@@ -957,25 +853,14 @@ namespace gridfire::engine {
*
* @throws std::runtime_error If there are no species in the network.
*/
void recordADTape() const;
void recordADTape();
void collectAtomicReverseRateAtomicBases();
void precomputeNetwork();
/**
* @brief Validates mass and charge conservation across all reactions.
*
* @return True if all reactions conserve mass and charge, false otherwise.
*
* This method checks that all reactions in the network conserve mass
* and charge. If any reaction does not conserve mass or charge, an
* error message is logged and false is returned.
*/
[[nodiscard]] bool validateConservation() const;
double compute_reaction_flow(
scratch::StateBlob& ctx,
const std::vector<double> &local_abundances,
const std::vector<double> &screening_factors,
const std::vector<double> &bare_rates,
@@ -988,10 +873,12 @@ namespace gridfire::engine {
) const;
std::pair<double, double> compute_neutrino_fluxes(
scratch::StateBlob& ctx,
double netFlow,
const reaction::Reaction &reaction) const;
PrecomputationKernelResults accumulate_flows_serial(
scratch::StateBlob& ctx,
const std::vector<double>& local_abundances,
const std::vector<double>& screening_factors,
const std::vector<double>& bare_rates,
@@ -1000,19 +887,9 @@ namespace gridfire::engine {
const reaction::ReactionSet& activeReactions
) const;
#ifdef GRIDFIRE_USE_OPENMP
PrecomputationKernelResults accumulate_flows_parallel(
const std::vector<double>& local_abundances,
const std::vector<double>& screening_factors,
const std::vector<double>& bare_rates,
const std::vector<double>& bare_reverse_rates,
double rho,
const reaction::ReactionSet& activeReactions
) const;
#endif
[[nodiscard]] StepDerivatives<double> calculateAllDerivativesUsingPrecomputation(
scratch::StateBlob& ctx,
const fourdst::composition::CompositionAbstract &comp,
const std::vector<double> &bare_rates,
const std::vector<double> &bare_reverse_rates,
@@ -1308,7 +1185,7 @@ namespace gridfire::engine {
const T k_reaction = reaction.calculate_rate(T9, rho, Ye, mue, Y, m_indexToSpeciesMap);
// --- Cound the number of each reactant species to account for species multiplicity ---
std::unordered_map<fourdst::atomic::Species, int> reactant_counts;
std::unordered_map<fourdst::atomic::Species, size_t> reactant_counts;
reactant_counts.reserve(reaction.reactants().size());
for (const auto& reactant : reaction.reactants()) {
reactant_counts[reactant] = reaction.countReactantOccurrences(reactant);