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36 * \brief Declares the global reduction element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
41 * This header is only used within the modular simulator module
44 #ifndef GMX_MODULARSIMULATOR_COMPUTEGLOBALSELEMENT_H
45 #define GMX_MODULARSIMULATOR_COMPUTEGLOBALSELEMENT_H
47 #include "gromacs/mdlib/simulationsignal.h"
48 #include "gromacs/mdlib/vcm.h"
50 #include "energydata.h"
51 #include "modularsimulatorinterfaces.h"
52 #include "statepropagatordata.h"
53 #include "topologyholder.h"
55 struct gmx_global_stat;
61 class FreeEnergyPerturbationData;
62 class LegacySimulatorData;
65 class ObservablesReducer;
67 //! \addtogroup module_modularsimulator
70 //! The different global reduction schemes we know about
71 enum class ComputeGlobalsAlgorithm
77 //! The function type allowing to request a check of the number of bonded interactions
78 typedef std::function<void()> CheckBondedInteractionsCallback;
81 * \brief Encapsulate the calls to `compute_globals`
83 * This element aims at offering an interface to the legacy
84 * implementation which is compatible with the new simulator approach.
86 * The element comes in 3 (templated) flavors: the leap-frog case, the first
87 * call during a velocity-verlet integrator, and the second call during a
88 * velocity-verlet integrator. In velocity verlet, the state at the beginning
89 * of the step corresponds to
91 * velocities at time t - dt/2
92 * The first velocity propagation (+dt/2) therefore actually corresponds to the
93 * previous step, bringing the state to the full timestep at time t. Most global
94 * reductions are made at this point. The second call is needed to correct the
95 * constraint virial after the second propagation of velocities (+dt/2) and of
96 * the positions (+dt).
98 * \tparam algorithm The global reduction scheme
100 template<ComputeGlobalsAlgorithm algorithm>
101 class ComputeGlobalsElement final : public ISimulatorElement, public IEnergySignallerClient, public ITrajectorySignallerClient
105 ComputeGlobalsElement(StatePropagatorData* statePropagatorData,
106 EnergyData* energyData,
107 FreeEnergyPerturbationData* freeEnergyPerturbationData,
108 SimulationSignals* signals,
111 const MDLogger& mdlog,
113 const t_inputrec* inputrec,
114 const MDAtoms* mdAtoms,
116 gmx_wallcycle* wcycle,
118 const gmx_mtop_t& global_top,
120 ObservablesReducer* observablesReducer);
123 ~ComputeGlobalsElement() override;
125 /*! \brief Element setup - first call to compute_globals
128 void elementSetup() override;
130 /*! \brief Register run function for step / time
132 * This registers the call to compute_globals when needed.
134 * \param step The step number
135 * \param time The time
136 * \param registerRunFunction Function allowing to register a run function
138 void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
140 //! No element teardown needed
141 void elementTeardown() override {}
143 /*! \brief Factory method implementation
145 * \param legacySimulatorData Pointer allowing access to simulator level data
146 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
147 * \param statePropagatorData Pointer to the \c StatePropagatorData object
148 * \param energyData Pointer to the \c EnergyData object
149 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
150 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
151 * \param observablesReducer Pointer to the \c ObservablesReducer object
153 * \throws std::bad_any_cast on internal error in VelocityVerlet algorithm builder.
154 * \throws std::bad_alloc when out of memory.
156 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
158 static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
159 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
160 StatePropagatorData* statePropagatorData,
161 EnergyData* energyData,
162 FreeEnergyPerturbationData* freeEnergyPerturbationData,
163 GlobalCommunicationHelper* globalCommunicationHelper,
164 ObservablesReducer* observablesReducer);
167 //! IEnergySignallerClient implementation
168 std::optional<SignallerCallback> registerEnergyCallback(EnergySignallerEvent event) override;
169 //! ITrajectorySignallerClient implementation
170 std::optional<SignallerCallback> registerTrajectorySignallerCallback(TrajectoryEvent event) override;
171 //! The compute_globals call
172 void compute(Step step, unsigned int flags, SimulationSignaller* signaller, bool useLastBox, bool isInit = false);
174 //! Next step at which energy needs to be reduced
175 Step energyReductionStep_;
176 //! Next step at which virial needs to be reduced
177 Step virialReductionStep_;
179 //! For VV only, we need to schedule twice per step. This keeps track of the scheduling stage.
180 Step vvSchedulingStep_;
182 //! Whether center of mass motion stopping is enabled
183 const bool doStopCM_;
184 //! Number of steps after which center of mass motion is removed
186 //! Compute globals communication period
188 //! The last (planned) step (only used for LF)
189 const Step lastStep_;
190 //! The initial step (only used for VV)
191 const Step initStep_;
192 //! A dummy signaller (used for setup and VV)
193 std::unique_ptr<SimulationSignaller> nullSignaller_;
195 /*! \brief Check that DD doesn't miss bonded interactions
197 * Domain decomposition could incorrectly miss a bonded
198 * interaction, but checking for that requires a global
199 * communication stage, which does not otherwise happen in DD
200 * code. So we do that alongside the first global energy reduction
201 * after a new DD is made. These variables handle whether the
202 * check happens, and the result it returns.
205 int totalNumberOfBondedInteractions_;
206 bool shouldCheckNumberOfBondedInteractions_;
209 /*! \brief Signal to ComputeGlobalsElement that it should check for DD errors
211 * Note that this should really be the responsibility of the DD element.
212 * MDLogger, global and local topology are only needed due to the call to
213 * checkNumberOfBondedInteractions(...).
215 * The DD element should have a single variable which gets reduced, and then
216 * be responsible for the checking after a global reduction has happened.
217 * This would, however, require a new approach for the compute_globals calls,
218 * which is not yet implemented. So for now, we're leaving this here.
220 void needToCheckNumberOfBondedInteractions();
222 //! Global reduction struct
223 gmx_global_stat* gstat_;
225 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
226 //! Pointer to the microstate
227 StatePropagatorData* statePropagatorData_;
228 //! Pointer to the energy data (needed for the tensors and mu_tot)
229 EnergyData* energyData_;
230 //! Pointer to the free energy perturbation data
231 FreeEnergyPerturbationData* freeEnergyPerturbationData_;
233 //! Center of mass motion removal
236 SimulationSignals* signals_;
238 // Access to ISimulator data
242 const MDLogger& mdlog_;
243 //! Handles communication.
245 //! Contains user input mdp options.
246 const t_inputrec* inputrec_;
247 //! Full system topology - only needed for checkNumberOfBondedInteractions.
248 const gmx_mtop_t& top_global_;
249 //! Atom parameters for this domain.
250 const MDAtoms* mdAtoms_;
251 //! Handles constraints.
252 Constraints* constr_;
253 //! Manages flop accounting.
255 //! Manages wall cycle accounting.
256 gmx_wallcycle* wcycle_;
257 //! Parameters for force calculations.
259 //! Coordinates reduction for observables
260 ObservablesReducer* observablesReducer_;
266 #endif // GMX_MODULARSIMULATOR_COMPUTEGLOBALSELEMENT_H