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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 :
102 public ISimulatorElement,
103 public IEnergySignallerClient,
104 public ITrajectorySignallerClient,
105 public ITopologyHolderClient
109 ComputeGlobalsElement(StatePropagatorData* statePropagatorData,
110 EnergyData* energyData,
111 FreeEnergyPerturbationData* freeEnergyPerturbationData,
112 SimulationSignals* signals,
115 const MDLogger& mdlog,
117 const t_inputrec* inputrec,
118 const MDAtoms* mdAtoms,
120 gmx_wallcycle* wcycle,
122 const gmx_mtop_t& global_top,
124 ObservablesReducer* observablesReducer);
127 ~ComputeGlobalsElement() override;
129 /*! \brief Element setup - first call to compute_globals
132 void elementSetup() override;
134 /*! \brief Register run function for step / time
136 * This registers the call to compute_globals when needed.
138 * \param step The step number
139 * \param time The time
140 * \param registerRunFunction Function allowing to register a run function
142 void scheduleTask(Step step, Time time, const RegisterRunFunction& registerRunFunction) override;
144 //! Get callback to request checking of bonded interactions
145 CheckBondedInteractionsCallback getCheckNumberOfBondedInteractionsCallback();
147 //! No element teardown needed
148 void elementTeardown() override {}
150 /*! \brief Factory method implementation
152 * \param legacySimulatorData Pointer allowing access to simulator level data
153 * \param builderHelper ModularSimulatorAlgorithmBuilder helper object
154 * \param statePropagatorData Pointer to the \c StatePropagatorData object
155 * \param energyData Pointer to the \c EnergyData object
156 * \param freeEnergyPerturbationData Pointer to the \c FreeEnergyPerturbationData object
157 * \param globalCommunicationHelper Pointer to the \c GlobalCommunicationHelper object
158 * \param observablesReducer Pointer to the \c ObservablesReducer object
160 * \throws std::bad_any_cast on internal error in VelocityVerlet algorithm builder.
161 * \throws std::bad_alloc when out of memory.
163 * \return Pointer to the element to be added. Element needs to have been stored using \c storeElement
165 static ISimulatorElement* getElementPointerImpl(LegacySimulatorData* legacySimulatorData,
166 ModularSimulatorAlgorithmBuilderHelper* builderHelper,
167 StatePropagatorData* statePropagatorData,
168 EnergyData* energyData,
169 FreeEnergyPerturbationData* freeEnergyPerturbationData,
170 GlobalCommunicationHelper* globalCommunicationHelper,
171 ObservablesReducer* observablesReducer);
174 //! ITopologyClient implementation
175 void setTopology(const gmx_localtop_t* top) override;
176 //! IEnergySignallerClient implementation
177 std::optional<SignallerCallback> registerEnergyCallback(EnergySignallerEvent event) override;
178 //! ITrajectorySignallerClient implementation
179 std::optional<SignallerCallback> registerTrajectorySignallerCallback(TrajectoryEvent event) override;
180 //! The compute_globals call
181 void compute(Step step, unsigned int flags, SimulationSignaller* signaller, bool useLastBox, bool isInit = false);
183 //! Next step at which energy needs to be reduced
184 Step energyReductionStep_;
185 //! Next step at which virial needs to be reduced
186 Step virialReductionStep_;
188 //! For VV only, we need to schedule twice per step. This keeps track of the scheduling stage.
189 Step vvSchedulingStep_;
191 //! Whether center of mass motion stopping is enabled
192 const bool doStopCM_;
193 //! Number of steps after which center of mass motion is removed
195 //! Compute globals communication period
197 //! The last (planned) step (only used for LF)
198 const Step lastStep_;
199 //! The initial step (only used for VV)
200 const Step initStep_;
201 //! A dummy signaller (used for setup and VV)
202 std::unique_ptr<SimulationSignaller> nullSignaller_;
204 /*! \brief Check that DD doesn't miss bonded interactions
206 * Domain decomposition could incorrectly miss a bonded
207 * interaction, but checking for that requires a global
208 * communication stage, which does not otherwise happen in DD
209 * code. So we do that alongside the first global energy reduction
210 * after a new DD is made. These variables handle whether the
211 * check happens, and the result it returns.
214 int totalNumberOfBondedInteractions_;
215 bool shouldCheckNumberOfBondedInteractions_;
218 /*! \brief Signal to ComputeGlobalsElement that it should check for DD errors
220 * Note that this should really be the responsibility of the DD element.
221 * MDLogger, global and local topology are only needed due to the call to
222 * checkNumberOfBondedInteractions(...).
224 * The DD element should have a single variable which gets reduced, and then
225 * be responsible for the checking after a global reduction has happened.
226 * This would, however, require a new approach for the compute_globals calls,
227 * which is not yet implemented. So for now, we're leaving this here.
229 void needToCheckNumberOfBondedInteractions();
231 //! Global reduction struct
232 gmx_global_stat* gstat_;
234 // TODO: Clarify relationship to data objects and find a more robust alternative to raw pointers (#3583)
235 //! Pointer to the microstate
236 StatePropagatorData* statePropagatorData_;
237 //! Pointer to the energy data (needed for the tensors and mu_tot)
238 EnergyData* energyData_;
239 //! Pointer to the local topology (only needed for checkNumberOfBondedInteractions)
240 const gmx_localtop_t* localTopology_;
241 //! Pointer to the free energy perturbation data
242 FreeEnergyPerturbationData* freeEnergyPerturbationData_;
244 //! Center of mass motion removal
247 SimulationSignals* signals_;
249 // Access to ISimulator data
253 const MDLogger& mdlog_;
254 //! Handles communication.
256 //! Contains user input mdp options.
257 const t_inputrec* inputrec_;
258 //! Full system topology - only needed for checkNumberOfBondedInteractions.
259 const gmx_mtop_t& top_global_;
260 //! Atom parameters for this domain.
261 const MDAtoms* mdAtoms_;
262 //! Handles constraints.
263 Constraints* constr_;
264 //! Manages flop accounting.
266 //! Manages wall cycle accounting.
267 gmx_wallcycle* wcycle_;
268 //! Parameters for force calculations.
270 //! Coordinates reduction for observables
271 ObservablesReducer* observablesReducer_;
277 #endif // GMX_MODULARSIMULATOR_COMPUTEGLOBALSELEMENT_H