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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/gpu_utils/gputraits.h"
49 #include "gromacs/math/vectypes.h"
51 #include "gpuforcereduction.h"
56 //! structure to hold cell information for any nbat-format forces
59 //! cell index mapping for any nbat-format forces
60 const int* cell = nullptr;
61 //! device copy of cell index mapping for any nbat-format forces
62 int* d_cell = nullptr;
63 //! number of atoms in cell array
65 //! number of atoms allocated in cell array
66 int cellSizeAlloc = -1;
69 class GpuForceReduction::Impl
73 /*! \brief Creates GPU force reduction object
75 * \param [in] deviceStream Stream to use for reduction
76 * \param [in] deviceContext GPU device context
77 * \param [in] wcycle The wallclock counter
79 Impl(const DeviceContext& deviceContext, const DeviceStream& deviceStreami, gmx_wallcycle* wcycle);
82 /*! \brief Register a nbnxm-format force to be reduced
84 * \param [in] forcePtr Pointer to force to be reduced
86 void registerNbnxmForce(DeviceBuffer<Float3> forcePtr);
88 /*! \brief Register a rvec-format force to be reduced
90 * \param [in] forcePtr Pointer to force to be reduced
92 void registerRvecForce(DeviceBuffer<Float3> forcePtr);
94 /*! \brief Add a dependency for this force reduction
96 * \param [in] dependency Dependency for this reduction
98 void addDependency(GpuEventSynchronizer* const dependency);
100 /*! \brief Reinitialize the GPU force reduction
102 * \param [in] baseForcePtr Pointer to force to be used as a base
103 * \param [in] numAtoms The number of atoms
104 * \param [in] cell Pointer to the cell array
105 * \param [in] atomStart The start atom for the reduction
106 * \param [in] accumulate Whether reduction should be accumulated
107 * \param [in] completionMarker Event to be marked when launch of reduction is complete
109 void reinit(float3* baseForcePtr,
111 ArrayRef<const int> cell,
113 const bool accumulate,
114 GpuEventSynchronizer* completionMarker = nullptr);
116 /*! \brief Execute the force reduction */
120 //! force to be used as a base for this reduction
121 float3* baseForce_ = nullptr;
126 //! whether reduction is accumulated into base force buffer
127 int accumulate_ = true;
128 //! cell information for any nbat-format forces
129 struct cellInfo cellInfo_;
130 //! GPU context object
131 const DeviceContext& deviceContext_;
132 //! list of dependencies
133 gmx::FixedCapacityVector<GpuEventSynchronizer*, 3> dependencyList_;
134 //! stream to be used for this reduction
135 const DeviceStream& deviceStream_;
136 //! Nbnxm force to be added in this reduction
137 DeviceBuffer<RVec> nbnxmForceToAdd_ = nullptr;
138 //! Rvec-format force to be added in this reduction
139 DeviceBuffer<RVec> rvecForceToAdd_ = nullptr;
140 //! event to be marked when redcution launch has been completed
141 GpuEventSynchronizer* completionMarker_ = nullptr;
142 //! The wallclock counter
143 gmx_wallcycle* wcycle_ = nullptr;