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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/devicebuffer_datatype.h"
47 #include "gromacs/math/vectypes.h"
48 #include "gromacs/utility/arrayref.h"
49 #include "gromacs/utility/classhelpers.h"
50 #include "gromacs/utility/fixedcapacityvector.h"
52 class GpuEventSynchronizer;
60 * \brief Manages the force reduction directly in GPU memory
62 * Manages the reduction of multiple GPU force buffers into a single
63 * GPU force buffer. The reduction involves at least one (input/output)
64 * Rvec-format buffer and one (input) Nbat-format buffer, where the
65 * Nbat->Rvec conversion is handled internally. One additional (input)
66 * Rvec-format buffer is supported as optional.
68 class GpuForceReduction
72 /*! \brief Creates GPU force reduction object
74 * \param [in] deviceContext GPU device context
75 * \param [in] deviceStream Stream to use for reduction
77 GpuForceReduction(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(void* forcePtr);
86 /*! \brief Register a rvec-format force to be reduced
88 * \param [in] forcePtr Pointer to force to be reduced
90 void registerRvecForce(void* forcePtr);
92 /*! \brief Add a dependency for this force reduction
94 * \param [in] dependency Dependency for this reduction
96 void addDependency(GpuEventSynchronizer* 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(DeviceBuffer<RVec> baseForcePtr,
109 ArrayRef<const int> cell,
112 GpuEventSynchronizer* completionMarker = nullptr);
114 /*! \brief Execute the force reduction */
119 gmx::PrivateImplPointer<Impl> impl_;