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35 /*! \libinternal \file
36 * \brief Declares the global reduction element for the modular simulator
38 * \author Pascal Merz <pascal.merz@me.com>
39 * \ingroup module_modularsimulator
42 #ifndef GMX_MODULARSIMULATOR_COMPUTEGLOBALSELEMENT_H
43 #define GMX_MODULARSIMULATOR_COMPUTEGLOBALSELEMENT_H
45 #include "gromacs/mdlib/simulationsignal.h"
46 #include "gromacs/mdlib/vcm.h"
48 #include "energyelement.h"
49 #include "modularsimulatorinterfaces.h"
50 #include "statepropagatordata.h"
51 #include "topologyholder.h"
53 struct gmx_global_stat;
59 class FreeEnergyPerturbationElement;
63 //! \addtogroup module_modularsimulator
66 //! The different global reduction schemes we know about
67 enum class ComputeGlobalsAlgorithm
70 VelocityVerletAtFullTimeStep,
71 VelocityVerletAfterCoordinateUpdate
74 //! The function type allowing to request a check of the number of bonded interactions
75 typedef std::function<void()> CheckBondedInteractionsCallback;
76 //! Pointer to the function type allowing to request a check of the number of bonded interactions
77 typedef std::unique_ptr<CheckBondedInteractionsCallback> CheckBondedInteractionsCallbackPtr;
80 * \brief Encapsulate the calls to `compute_globals`
82 * This element aims at offering an interface to the legacy
83 * implementation which is compatible with the new simulator approach.
85 * The element comes in 3 (templated) flavors: the leap-frog case, the first
86 * call during a velocity-verlet integrator, and the second call during a
87 * velocity-verlet integrator. In velocity verlet, the state at the beginning
88 * of the step corresponds to
90 * velocities at time t - dt/2
91 * The first velocity propagation (+dt/2) therefore actually corresponds to the
92 * previous step, bringing the state to the full timestep at time t. Most global
93 * reductions are made at this point. The second call is needed to correct the
94 * constraint virial after the second propagation of velocities (+dt/2) and of
95 * the positions (+dt).
97 * @tparam algorithm The global reduction scheme
99 template<ComputeGlobalsAlgorithm algorithm>
100 class ComputeGlobalsElement final :
101 public ISimulatorElement,
102 public IEnergySignallerClient,
103 public ITrajectorySignallerClient,
104 public ITopologyHolderClient
108 ComputeGlobalsElement(StatePropagatorData* statePropagatorData,
109 EnergyElement* energyElement,
110 FreeEnergyPerturbationElement* freeEnergyPerturbationElement,
111 SimulationSignals* signals,
114 const MDLogger& mdlog,
116 t_inputrec* inputrec,
117 const MDAtoms* mdAtoms,
119 gmx_wallcycle* wcycle,
121 const gmx_mtop_t* global_top,
123 bool hasReadEkinState);
126 ~ComputeGlobalsElement() override;
128 /*! \brief Element setup - first call to compute_globals
131 void elementSetup() override;
133 /*! \brief Register run function for step / time
135 * This registers the call to compute_globals when needed.
137 * @param step The step number
138 * @param time The time
139 * @param registerRunFunction Function allowing to register a run function
141 void scheduleTask(Step step, Time time, const RegisterRunFunctionPtr& registerRunFunction) override;
143 //! Get callback to request checking of bonded interactions
144 CheckBondedInteractionsCallbackPtr getCheckNumberOfBondedInteractionsCallback();
146 //! No element teardown needed
147 void elementTeardown() override {}
150 //! ITopologyClient implementation
151 void setTopology(const gmx_localtop_t* top) override;
152 //! IEnergySignallerClient implementation
153 SignallerCallbackPtr registerEnergyCallback(EnergySignallerEvent event) override;
154 //! ITrajectorySignallerClient implementation
155 SignallerCallbackPtr registerTrajectorySignallerCallback(TrajectoryEvent event) override;
156 //! The compute_globals call
157 void compute(Step step, unsigned int flags, SimulationSignaller* signaller, bool useLastBox, bool isInit = false);
159 //! Next step at which energy needs to be reduced
160 Step energyReductionStep_;
161 //! Next step at which virial needs to be reduced
162 Step virialReductionStep_;
164 //! Whether center of mass motion stopping is enabled
165 const bool doStopCM_;
166 //! Number of steps after which center of mass motion is removed
168 //! Compute globals communication period
170 //! The last (planned) step (only used for LF)
171 const Step lastStep_;
172 //! The initial step (only used for VV)
173 const Step initStep_;
174 //! A dummy signaller (used for setup and VV)
175 std::unique_ptr<SimulationSignaller> nullSignaller_;
176 //! Whether we read kinetic energy from checkpoint
177 const bool hasReadEkinState_;
179 /*! \brief Check that DD doesn't miss bonded interactions
181 * Domain decomposition could incorrectly miss a bonded
182 * interaction, but checking for that requires a global
183 * communication stage, which does not otherwise happen in DD
184 * code. So we do that alongside the first global energy reduction
185 * after a new DD is made. These variables handle whether the
186 * check happens, and the result it returns.
189 int totalNumberOfBondedInteractions_;
190 bool shouldCheckNumberOfBondedInteractions_;
193 /*! \brief Signal to ComputeGlobalsElement that it should check for DD errors
195 * Note that this should really be the responsibility of the DD element.
196 * MDLogger, global and local topology are only needed due to the call to
197 * checkNumberOfBondedInteractions(...).
199 * The DD element should have a single variable which gets reduced, and then
200 * be responsible for the checking after a global reduction has happened.
201 * This would, however, require a new approach for the compute_globals calls,
202 * which is not yet implemented. So for now, we're leaving this here.
204 void needToCheckNumberOfBondedInteractions();
206 //! Global reduction struct
207 gmx_global_stat* gstat_;
209 //! Pointer to the microstate
210 StatePropagatorData* statePropagatorData_;
211 //! Pointer to the energy element (needed for the tensors and mu_tot)
212 EnergyElement* energyElement_;
213 //! Pointer to the local topology (only needed for checkNumberOfBondedInteractions)
214 const gmx_localtop_t* localTopology_;
215 //! Pointer to the free energy perturbation element
216 FreeEnergyPerturbationElement* freeEnergyPerturbationElement_;
218 //! Center of mass motion removal
221 SimulationSignals* signals_;
223 // Access to ISimulator data
227 const MDLogger& mdlog_;
228 //! Handles communication.
230 //! Contains user input mdp options.
231 t_inputrec* inputrec_;
232 //! Full system topology - only needed for checkNumberOfBondedInteractions.
233 const gmx_mtop_t* top_global_;
234 //! Atom parameters for this domain.
235 const MDAtoms* mdAtoms_;
236 //! Handles constraints.
237 Constraints* constr_;
238 //! Manages flop accounting.
240 //! Manages wall cycle accounting.
241 gmx_wallcycle* wcycle_;
242 //! Parameters for force calculations.
249 #endif // GMX_MODULARSIMULATOR_COMPUTEGLOBALSELEMENT_H