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37 * \brief Declares the GPU Force Reduction
39 * \author Alan Gray <alang@nvidia.com>
41 * \ingroup module_mdlib
43 #ifndef GMX_MDLIB_GPUFORCEREDUCTION_IMPL_H
44 #define GMX_MDLIB_GPUFORCEREDUCTION_IMPL_H
46 #include "gromacs/gpu_utils/device_stream.h"
47 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
48 #include "gromacs/math/vectypes.h"
50 #include "gpuforcereduction.h"
55 //! structure to hold cell information for any nbat-format forces
58 //! cell index mapping for any nbat-format forces
59 const int* cell = nullptr;
60 //! device copy of cell index mapping for any nbat-format forces
61 int* d_cell = nullptr;
62 //! number of atoms in cell array
64 //! number of atoms allocated in cell array
65 int cellSizeAlloc = -1;
68 class GpuForceReduction::Impl
72 /*! \brief Creates GPU force reduction object
74 * \param [in] deviceStream Stream to use for reduction
75 * \param [in] deviceContext GPU device context
77 Impl(const DeviceContext& deviceContext, const DeviceStream& deviceStream);
80 /*! \brief Register a nbnxm-format force to be reduced
82 * \param [in] forcePtr Pointer to force to be reduced
84 void registerNbnxmForce(DeviceBuffer<RVec> forcePtr);
86 /*! \brief Register a rvec-format force to be reduced
88 * \param [in] forcePtr Pointer to force to be reduced
90 void registerRvecForce(DeviceBuffer<RVec> forcePtr);
92 /*! \brief Add a dependency for this force reduction
94 * \param [in] dependency Dependency for this reduction
96 void addDependency(GpuEventSynchronizer* const dependency);
98 /*! \brief Reinitialize the GPU force reduction
100 * \param [in] baseForcePtr Pointer to force to be used as a base
101 * \param [in] numAtoms The number of atoms
102 * \param [in] cell Pointer to the cell array
103 * \param [in] atomStart The start atom for the reduction
104 * \param [in] accumulate Whether reduction should be accumulated
105 * \param [in] completionMarker Event to be marked when launch of reduction is complete
107 void reinit(float3* baseForcePtr,
109 ArrayRef<const int> cell,
111 const bool accumulate,
112 GpuEventSynchronizer* completionMarker = nullptr);
114 /*! \brief Execute the force reduction */
118 //! force to be used as a base for this reduction
119 float3* baseForce_ = nullptr;
124 //! whether reduction is accumulated into base force buffer
125 int accumulate_ = true;
126 //! cell information for any nbat-format forces
127 struct cellInfo cellInfo_;
128 //! GPU context object
129 const DeviceContext& deviceContext_;
130 //! list of dependencies
131 gmx::FixedCapacityVector<GpuEventSynchronizer*, 3> dependencyList_;
132 //! stream to be used for this reduction
133 const DeviceStream& deviceStream_;
134 //! Nbnxm force to be added in this reduction
135 DeviceBuffer<RVec> nbnxmForceToAdd_ = nullptr;
136 //! Rvec-format force to be added in this reduction
137 DeviceBuffer<RVec> rvecForceToAdd_ = nullptr;
138 //! event to be marked when redcution launch has been completed
139 GpuEventSynchronizer* completionMarker_ = nullptr;