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36 /*! \libinternal \file
37 * \brief Declare interface for GPU data transfer for NBNXN module
39 * \author Szilard Pall <pall.szilard@gmail.com>
40 * \author Mark Abraham <mark.j.abraham@gmail.com>
41 * \ingroup module_nbnxm
45 #ifndef GMX_NBNXN_GPU_DATA_MGMT_H
46 #define GMX_NBNXN_GPU_DATA_MGMT_H
50 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
51 #include "gromacs/gpu_utils/gpu_macros.h"
52 #include "gromacs/mdtypes/locality.h"
57 struct DeviceInformation;
58 struct gmx_wallclock_gpu_nbnxn_t;
59 struct nbnxn_atomdata_t;
60 struct NbnxnPairlistGpu;
61 struct PairlistParams;
62 struct interaction_const_t;
68 class DeviceStreamManager;
74 /** Initializes the data structures related to GPU nonbonded calculations. */
76 NbnxmGpu* gpu_init(const gmx::DeviceStreamManager gmx_unused& deviceStreamManager,
77 const interaction_const_t gmx_unused* ic,
78 const PairlistParams gmx_unused& listParams,
79 const nbnxn_atomdata_t gmx_unused* nbat,
80 /* true if both local and non-local are done on GPU */
81 bool gmx_unused bLocalAndNonlocal) GPU_FUNC_TERM_WITH_RETURN(nullptr);
83 /** Initializes pair-list data for GPU, called at every pair search step. */
85 void gpu_init_pairlist(NbnxmGpu gmx_unused* nb,
86 const struct NbnxnPairlistGpu gmx_unused* h_nblist,
87 gmx::InteractionLocality gmx_unused iloc) GPU_FUNC_TERM;
89 /** Initializes atom-data on the GPU, called at every pair search step. */
91 void gpu_init_atomdata(NbnxmGpu gmx_unused* nb, const nbnxn_atomdata_t gmx_unused* nbat) GPU_FUNC_TERM;
93 /*! \brief Re-generate the GPU Ewald force table, resets rlist, and update the
94 * electrostatic type switching to twin cut-off (or back) if needed.
97 void gpu_pme_loadbal_update_param(const struct nonbonded_verlet_t gmx_unused* nbv,
98 const interaction_const_t gmx_unused& ic) GPU_FUNC_TERM;
100 /** Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
102 void gpu_upload_shiftvec(NbnxmGpu gmx_unused* nb, const nbnxn_atomdata_t gmx_unused* nbatom) GPU_FUNC_TERM;
104 /** Clears GPU outputs: nonbonded force, shift force and energy. */
106 void gpu_clear_outputs(NbnxmGpu gmx_unused* nb, bool gmx_unused computeVirial) GPU_FUNC_TERM;
108 /** Frees all GPU resources used for the nonbonded calculations. */
110 void gpu_free(NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM;
112 /** Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
114 struct gmx_wallclock_gpu_nbnxn_t* gpu_get_timings(NbnxmGpu gmx_unused* nb)
115 GPU_FUNC_TERM_WITH_RETURN(nullptr);
117 /** Resets nonbonded GPU timings. */
119 void gpu_reset_timings(struct nonbonded_verlet_t gmx_unused* nbv) GPU_FUNC_TERM;
121 /** Calculates the minimum size of proximity lists to improve SM load balance
122 * with GPU non-bonded kernels. */
124 int gpu_min_ci_balanced(NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM_WITH_RETURN(-1);
126 /** Returns if analytical Ewald GPU kernels are used. */
128 bool gpu_is_kernel_ewald_analytical(const NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM_WITH_RETURN(FALSE);
130 /** Returns an opaque pointer to the GPU coordinate+charge array
134 void* gpu_get_xq(NbnxmGpu gmx_unused* nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr);
136 /** Returns an opaque pointer to the GPU force array
140 DeviceBuffer<gmx::RVec> gpu_get_f(NbnxmGpu gmx_unused* nb)
141 CUDA_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});
143 /** Returns an opaque pointer to the GPU shift force array
147 DeviceBuffer<gmx::RVec> gpu_get_fshift(NbnxmGpu gmx_unused* nb)
148 CUDA_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});