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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 //! Get callback to request checking of bonded interactions
141 CheckBondedInteractionsCallback getCheckNumberOfBondedInteractionsCallback();
143 //! No element teardown needed
144 void elementTeardown() override {}
146 /*! \brief Factory method implementation
148 * \param legacySimulatorData Pointer allowing access to simulator level data
149 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
150 * \param statePropagatorData Pointer to the \c StatePropagatorData object
151 * \param energyData Pointer to the \c EnergyData object
152 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
153 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
154 * \param observablesReducer Pointer to the \c ObservablesReducer object
156 * \throws std::bad_any_cast on internal error in VelocityVerlet algorithm builder.
157 * \throws std::bad_alloc when out of memory.
159 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
161 static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
162 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
163 StatePropagatorData* statePropagatorData,
164 EnergyData* energyData,
165 FreeEnergyPerturbationData* freeEnergyPerturbationData,
166 GlobalCommunicationHelper* globalCommunicationHelper,
167 ObservablesReducer* observablesReducer);
170 //! IEnergySignallerClient implementation
171 std::optional<SignallerCallback> registerEnergyCallback(EnergySignallerEvent event) override;
172 //! ITrajectorySignallerClient implementation
173 std::optional<SignallerCallback> registerTrajectorySignallerCallback(TrajectoryEvent event) override;
174 //! The compute_globals call
175 void compute(Step step, unsigned int flags, SimulationSignaller* signaller, bool useLastBox, bool isInit = false);
177 //! Next step at which energy needs to be reduced
178 Step energyReductionStep_;
179 //! Next step at which virial needs to be reduced
180 Step virialReductionStep_;
182 //! For VV only, we need to schedule twice per step. This keeps track of the scheduling stage.
183 Step vvSchedulingStep_;
185 //! Whether center of mass motion stopping is enabled
186 const bool doStopCM_;
187 //! Number of steps after which center of mass motion is removed
189 //! Compute globals communication period
191 //! The last (planned) step (only used for LF)
192 const Step lastStep_;
193 //! The initial step (only used for VV)
194 const Step initStep_;
195 //! A dummy signaller (used for setup and VV)
196 std::unique_ptr<SimulationSignaller> nullSignaller_;
198 /*! \brief Check that DD doesn't miss bonded interactions
200 * Domain decomposition could incorrectly miss a bonded
201 * interaction, but checking for that requires a global
202 * communication stage, which does not otherwise happen in DD
203 * code. So we do that alongside the first global energy reduction
204 * after a new DD is made. These variables handle whether the
205 * check happens, and the result it returns.
208 int totalNumberOfBondedInteractions_;
209 bool shouldCheckNumberOfBondedInteractions_;
212 /*! \brief Signal to ComputeGlobalsElement that it should check for DD errors
214 * Note that this should really be the responsibility of the DD element.
215 * MDLogger, global and local topology are only needed due to the call to
216 * checkNumberOfBondedInteractions(...).
218 * The DD element should have a single variable which gets reduced, and then
219 * be responsible for the checking after a global reduction has happened.
220 * This would, however, require a new approach for the compute_globals calls,
221 * which is not yet implemented. So for now, we're leaving this here.
223 void needToCheckNumberOfBondedInteractions();
225 //! Global reduction struct
226 gmx_global_stat* gstat_;
228 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
229 //! Pointer to the microstate
230 StatePropagatorData* statePropagatorData_;
231 //! Pointer to the energy data (needed for the tensors and mu_tot)
232 EnergyData* energyData_;
233 //! Pointer to the free energy perturbation data
234 FreeEnergyPerturbationData* freeEnergyPerturbationData_;
236 //! Center of mass motion removal
239 SimulationSignals* signals_;
241 // Access to ISimulator data
245 const MDLogger& mdlog_;
246 //! Handles communication.
248 //! Contains user input mdp options.
249 const t_inputrec* inputrec_;
250 //! Full system topology - only needed for checkNumberOfBondedInteractions.
251 const gmx_mtop_t& top_global_;
252 //! Atom parameters for this domain.
253 const MDAtoms* mdAtoms_;
254 //! Handles constraints.
255 Constraints* constr_;
256 //! Manages flop accounting.
258 //! Manages wall cycle accounting.
259 gmx_wallcycle* wcycle_;
260 //! Parameters for force calculations.
262 //! Coordinates reduction for observables
263 ObservablesReducer* observablesReducer_;
269 #endif // GMX_MODULARSIMULATOR_COMPUTEGLOBALSELEMENT_H