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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"
57 //! \brief structure to hold cell information for any nbat-format forces
60 //! cell index mapping for any nbat-format forces
61 const int* cell = nullptr;
62 //! device copy of cell index mapping for any nbat-format forces
63 DeviceBuffer<int> d_cell;
64 //! number of atoms in cell array
66 //! number of atoms allocated in cell array
67 int cellSizeAlloc = -1;
70 class GpuForceReduction::Impl
74 /*! \brief Creates GPU force reduction object
76 * \param [in] deviceStream Stream to use for reduction
77 * \param [in] deviceContext GPU device context
78 * \param [in] wcycle The wallclock counter
80 Impl(const DeviceContext& deviceContext, const DeviceStream& deviceStream, gmx_wallcycle* wcycle);
83 /*! \brief Register a nbnxm-format force to be reduced
85 * \param [in] forcePtr Pointer to force to be reduced
87 void registerNbnxmForce(DeviceBuffer<Float3> forcePtr);
89 /*! \brief Register a rvec-format force to be reduced
91 * \param [in] forcePtr Pointer to force to be reduced
93 void registerRvecForce(DeviceBuffer<Float3> forcePtr);
95 /*! \brief Add a dependency for this force reduction
97 * \param [in] dependency Dependency for this reduction
99 void addDependency(GpuEventSynchronizer* dependency);
101 /*! \brief Reinitialize the GPU force reduction
103 * \param [in] baseForcePtr Pointer to force to be used as a base
104 * \param [in] numAtoms The number of atoms
105 * \param [in] cell Pointer to the cell array
106 * \param [in] atomStart The start atom for the reduction
107 * \param [in] accumulate Whether reduction should be accumulated
108 * \param [in] completionMarker Event to be marked when launch of reduction is complete
110 void reinit(DeviceBuffer<Float3> baseForcePtr,
112 ArrayRef<const int> cell,
115 GpuEventSynchronizer* completionMarker = nullptr);
117 /*! \brief Execute the force reduction */
121 //! force to be used as a base for this reduction
122 DeviceBuffer<Float3> baseForce_;
127 //! whether reduction is accumulated into base force buffer
128 bool accumulate_ = true;
129 //! cell information for any nbat-format forces
130 struct cellInfo cellInfo_;
131 //! GPU context object
132 const DeviceContext& deviceContext_;
133 //! list of dependencies
134 gmx::FixedCapacityVector<GpuEventSynchronizer*, 3> dependencyList_;
135 //! stream to be used for this reduction
136 const DeviceStream& deviceStream_;
137 //! Nbnxm force to be added in this reduction
138 DeviceBuffer<RVec> nbnxmForceToAdd_;
139 //! Rvec-format force to be added in this reduction
140 DeviceBuffer<RVec> rvecForceToAdd_;
141 //! event to be marked when reduction launch has been completed
142 GpuEventSynchronizer* completionMarker_ = nullptr;
143 //! The wallclock counter
144 gmx_wallcycle* wcycle_ = nullptr;