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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_H
44 #define GMX_MDLIB_GPUFORCEREDUCTION_H
46 #include "gromacs/gpu_utils/device_stream.h"
47 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
48 #include "gromacs/math/vectypes.h"
49 #include "gromacs/utility/arrayref.h"
50 #include "gromacs/utility/fixedcapacityvector.h"
52 class GpuEventSynchronizer;
58 * \brief Manages the force reduction directly in GPU memory
60 * Manages the reduction of multiple GPU force buffers into a single
61 * GPU force buffer. The reduction involves at least one (input/output)
62 * Rvec-format buffer and one (input) Nbat-format buffer, where the
63 * Nbat->Rvec conversion is handled internally. One additional (input)
64 * Rvec-format buffer is supported as optional.
66 class GpuForceReduction
70 /*! \brief Creates GPU force reduction object
72 * \param [in] deviceContext GPU device context
73 * \param [in] deviceStream Stream to use for reduction
75 GpuForceReduction(const DeviceContext& deviceContext, const DeviceStream& deviceStream);
78 /*! \brief Register a nbnxm-format force to be reduced
80 * \param [in] forcePtr Pointer to force to be reduced
82 void registerNbnxmForce(void* forcePtr);
84 /*! \brief Register a rvec-format force to be reduced
86 * \param [in] forcePtr Pointer to force to be reduced
88 void registerRvecForce(void* forcePtr);
90 /*! \brief Add a dependency for this force reduction
92 * \param [in] dependency Dependency for this reduction
94 void addDependency(GpuEventSynchronizer* dependency);
96 /*! \brief Reinitialize the GPU force reduction
98 * \param [in] baseForcePtr Pointer to force to be used as a base
99 * \param [in] numAtoms The number of atoms
100 * \param [in] cell Pointer to the cell array
101 * \param [in] atomStart The start atom for the reduction
102 * \param [in] accumulate Whether reduction should be accumulated
103 * \param [in] completionMarker Event to be marked when launch of reduction is complete
105 void reinit(DeviceBuffer<RVec> baseForcePtr,
107 ArrayRef<const int> cell,
110 GpuEventSynchronizer* completionMarker = nullptr);
112 /*! \brief Execute the force reduction */
117 gmx::PrivateImplPointer<Impl> impl_;