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37 * \brief Declares GPU implementation class for update and constraints.
39 * This header file is needed to include from both the device-side
40 * kernels file, and the host-side management code.
42 * \author Artem Zhmurov <zhmurov@gmail.com>
44 * \ingroup module_mdlib
46 #ifndef GMX_MDLIB_UPDATE_CONSTRAIN_GPU_IMPL_H
47 #define GMX_MDLIB_UPDATE_CONSTRAIN_GPU_IMPL_H
51 #include "gromacs/gpu_utils/gpueventsynchronizer.cuh"
52 #include "gromacs/mdlib/leapfrog_gpu.cuh"
53 #include "gromacs/mdlib/lincs_gpu.cuh"
54 #include "gromacs/mdlib/settle_gpu.cuh"
55 #include "gromacs/mdlib/update_constrain_gpu.h"
56 #include "gromacs/mdtypes/inputrec.h"
61 /*! \internal \brief Class with interfaces and data for GPU version of Update-Constraint. */
62 class UpdateConstrainGpu::Impl
66 /*! \brief Create Update-Constrain object.
68 * The constructor is given a non-nullptr \p commandStream, in which all the update and constrain
69 * routines are executed. \p xUpdatedOnDevice should mark the completion of all kernels that modify
70 * coordinates. The event is maintained outside this class and also passed to all (if any) consumers
71 * of the updated coordinates. The \p xUpdatedOnDevice also can not be a nullptr because the
72 * markEvent(...) method is called unconditionally.
74 * \param[in] ir Input record data: LINCS takes number of iterations and order of
76 * \param[in] mtop Topology of the system: SETTLE gets the masses for O and H atoms
77 * and target O-H and H-H distances from this object.
78 * \param[in] commandStream GPU stream to use. Can be nullptr.
79 * \param[in] xUpdatedOnDevice The event synchronizer to use to mark that update is done on the GPU.
81 Impl(const t_inputrec& ir, const gmx_mtop_t& mtop, const void* commandStream, GpuEventSynchronizer* xUpdatedOnDevice);
87 * Integrates the equation of motion using Leap-Frog algorithm and applies
88 * LINCS and SETTLE constraints.
89 * If computeVirial is true, constraints virial is written at the provided pointer.
90 * doTempCouple should be true if:
91 * 1. The temperature coupling is enabled.
92 * 2. This is the temperature coupling step.
93 * Parameters virial/lambdas can be nullptr if computeVirial/doTempCouple are false.
95 * \param[in] fReadyOnDevice Event synchronizer indicating that the forces are ready in
97 * \param[in] dt Timestep.
98 * \param[in] updateVelocities If the velocities should be constrained.
99 * \param[in] computeVirial If virial should be updated.
100 * \param[out] virial Place to save virial tensor.
101 * \param[in] doTemperatureScaling If velocities should be scaled for temperature coupling.
102 * \param[in] tcstat Temperature coupling data.
103 * \param[in] doParrinelloRahman If current step is a Parrinello-Rahman pressure coupling step.
104 * \param[in] dtPressureCouple Period between pressure coupling steps.
105 * \param[in] prVelocityScalingMatrix Parrinello-Rahman velocity scaling matrix.
107 void integrate(GpuEventSynchronizer* fReadyOnDevice,
109 bool updateVelocities,
112 bool doTemperatureScaling,
113 gmx::ArrayRef<const t_grp_tcstat> tcstat,
114 bool doParrinelloRahman,
115 float dtPressureCouple,
116 const matrix prVelocityScalingMatrix);
118 /*! \brief Scale coordinates on the GPU for the pressure coupling.
120 * After pressure coupling step, the box size may change. Hence, the coordinates should be
121 * scaled so that all the particles fit in the new box.
123 * \param[in] scalingMatrix Coordinates scaling matrix.
125 void scaleCoordinates(const matrix scalingMatrix);
127 /*! \brief Set the pointers and update data-structures (e.g. after NB search step).
129 * \param[in,out] d_x Device buffer with coordinates.
130 * \param[in,out] d_v Device buffer with velocities.
131 * \param[in] d_f Device buffer with forces.
132 * \param[in] idef System topology
133 * \param[in] md Atoms data.
134 * \param[in] numTempScaleValues Number of temperature scaling groups. Set zero for no temperature coupling.
136 void set(DeviceBuffer<RVec> d_x,
137 DeviceBuffer<RVec> d_v,
138 const DeviceBuffer<RVec> d_f,
139 const InteractionDefinitions& idef,
141 const int numTempScaleValues);
146 * Converts PBC data from t_pbc into the PbcAiuc format and stores the latter.
148 * \param[in] pbcType The type of the periodic boundary.
149 * \param[in] box The periodic boundary box matrix.
151 void setPbc(PbcType pbcType, const matrix box);
153 /*! \brief Return the synchronizer associated with the event indicated that the coordinates are ready on the device.
155 GpuEventSynchronizer* getCoordinatesReadySync();
158 * Returns whether the maximum number of coupled constraints is supported
159 * by the GPU LINCS code.
161 * \param[in] mtop The molecular topology
163 static bool isNumCoupledConstraintsSupported(const gmx_mtop_t& mtop);
167 CommandStream commandStream_ = nullptr;
168 //! GPU kernel launch config
169 KernelLaunchConfig coordinateScalingKernelLaunchConfig_;
171 //! Periodic boundary data
177 //! Local copy of the pointer to the device positions buffer
179 //! Local copy of the pointer to the device velocities buffer
181 //! Local copy of the pointer to the device forces buffer
184 //! Device buffer for intermediate positions (maintained internally)
186 //! Number of elements in shifted coordinates buffer
188 //! Allocation size for the shifted coordinates buffer
189 int numXpAlloc_ = -1;
192 //! 1/mass for all atoms (GPU)
193 real* d_inverseMasses_;
194 //! Number of elements in reciprocal masses buffer
195 int numInverseMasses_ = -1;
196 //! Allocation size for the reciprocal masses buffer
197 int numInverseMassesAlloc_ = -1;
199 //! Leap-Frog integrator
200 std::unique_ptr<LeapFrogGpu> integrator_;
201 //! LINCS GPU object to use for non-water constraints
202 std::unique_ptr<LincsGpu> lincsGpu_;
203 //! SETTLE GPU object for water constrains
204 std::unique_ptr<SettleGpu> settleGpu_;
206 //! An pointer to the event to indicate when the update of coordinates is complete
207 GpuEventSynchronizer* coordinatesReady_;
212 #endif // GMX_MDLIB_UPDATE_CONSTRAIN_GPU_IMPL_H