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35 /*! \libinternal \file
36 * \brief Declare interface for GPU data transfer for NBNXN module
38 * \author Szilard Pall <pall.szilard@gmail.com>
39 * \author Mark Abraham <mark.j.abraham@gmail.com>
40 * \ingroup module_nbnxm
44 #ifndef GMX_NBNXN_GPU_DATA_MGMT_H
45 #define GMX_NBNXN_GPU_DATA_MGMT_H
49 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
50 #include "gromacs/gpu_utils/gpu_macros.h"
51 #include "gromacs/mdtypes/interaction_const.h"
52 #include "gromacs/mdtypes/locality.h"
55 struct gmx_gpu_info_t;
56 struct DeviceInformation;
57 struct gmx_wallclock_gpu_nbnxn_t;
58 struct nbnxn_atomdata_t;
59 struct NbnxnPairlistGpu;
60 struct PairlistParams;
65 /** Initializes the data structures related to GPU nonbonded calculations. */
67 NbnxmGpu* gpu_init(const DeviceInformation gmx_unused* deviceInfo,
68 const interaction_const_t gmx_unused* ic,
69 const PairlistParams gmx_unused& listParams,
70 const nbnxn_atomdata_t gmx_unused* nbat,
72 /* true if both local and non-local are done on GPU */
73 bool gmx_unused bLocalAndNonlocal) GPU_FUNC_TERM_WITH_RETURN(nullptr);
75 /** Initializes pair-list data for GPU, called at every pair search step. */
77 void gpu_init_pairlist(NbnxmGpu gmx_unused* nb,
78 const struct NbnxnPairlistGpu gmx_unused* h_nblist,
79 gmx::InteractionLocality gmx_unused iloc) GPU_FUNC_TERM;
81 /** Initializes atom-data on the GPU, called at every pair search step. */
83 void gpu_init_atomdata(NbnxmGpu gmx_unused* nb, const nbnxn_atomdata_t gmx_unused* nbat) GPU_FUNC_TERM;
85 /*! \brief Re-generate the GPU Ewald force table, resets rlist, and update the
86 * electrostatic type switching to twin cut-off (or back) if needed.
89 void gpu_pme_loadbal_update_param(const struct nonbonded_verlet_t gmx_unused* nbv,
90 const interaction_const_t gmx_unused* ic) GPU_FUNC_TERM;
92 /** Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
94 void gpu_upload_shiftvec(NbnxmGpu gmx_unused* nb, const nbnxn_atomdata_t gmx_unused* nbatom) GPU_FUNC_TERM;
96 /** Clears GPU outputs: nonbonded force, shift force and energy. */
98 void gpu_clear_outputs(NbnxmGpu gmx_unused* nb, bool gmx_unused computeVirial) GPU_FUNC_TERM;
100 /** Frees all GPU resources used for the nonbonded calculations. */
102 void gpu_free(NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM;
104 /** Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
106 struct gmx_wallclock_gpu_nbnxn_t* gpu_get_timings(NbnxmGpu gmx_unused* nb)
107 GPU_FUNC_TERM_WITH_RETURN(nullptr);
109 /** Resets nonbonded GPU timings. */
111 void gpu_reset_timings(struct nonbonded_verlet_t gmx_unused* nbv) GPU_FUNC_TERM;
113 /** Calculates the minimum size of proximity lists to improve SM load balance
114 * with GPU non-bonded kernels. */
116 int gpu_min_ci_balanced(NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM_WITH_RETURN(-1);
118 /** Returns if analytical Ewald GPU kernels are used. */
120 gmx_bool gpu_is_kernel_ewald_analytical(const NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM_WITH_RETURN(FALSE);
122 /** Returns an opaque pointer to the GPU command stream
126 void* gpu_get_command_stream(NbnxmGpu gmx_unused* nb, gmx::InteractionLocality gmx_unused iloc)
127 CUDA_FUNC_TERM_WITH_RETURN(nullptr);
129 /** Returns an opaque pointer to the GPU coordinate+charge array
133 void* gpu_get_xq(NbnxmGpu gmx_unused* nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr);
135 /** Returns an opaque pointer to the GPU force array
139 DeviceBuffer<gmx::RVec> gpu_get_f(NbnxmGpu gmx_unused* nb)
140 CUDA_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});
142 /** Returns an opaque pointer to the GPU shift force array
146 DeviceBuffer<gmx::RVec> gpu_get_fshift(NbnxmGpu gmx_unused* nb)
147 CUDA_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});