src/gromacs/nbnxm/gpu_data_mgmt.h

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  35 /*! \libinternal \file
  36  *  \brief Declare interface for GPU data transfer for NBNXN module
  37  *
  38  *  \author Szilard Pall <pall.szilard@gmail.com>
  39  *  \author Mark Abraham <mark.j.abraham@gmail.com>
  40  *  \ingroup module_nbnxm
  41  *  \inlibraryapi
  42  */
  43
  44 #ifndef GMX_NBNXN_GPU_DATA_MGMT_H
  45 #define GMX_NBNXN_GPU_DATA_MGMT_H
  46
  47 #include <memory>
  48
  49 #include "gromacs/gpu_utils/devicebuffer_datatype.h"
  50 #include "gromacs/gpu_utils/gpu_macros.h"
  51 #include "gromacs/mdtypes/locality.h"
  52
  53 struct NbnxmGpu;
  54 struct gmx_gpu_info_t;
  55 struct DeviceInformation;
  56 struct gmx_wallclock_gpu_nbnxn_t;
  57 struct nbnxn_atomdata_t;
  58 struct NbnxnPairlistGpu;
  59 struct PairlistParams;
  60 struct interaction_const_t;
  61
  62 class DeviceStream;
  63
  64 namespace gmx
  65 {
  66 class DeviceStreamManager;
  67 }
  68
  69 namespace Nbnxm
  70 {
  71
  72 /** Initializes the data structures related to GPU nonbonded calculations. */
  73 GPU_FUNC_QUALIFIER
  74 NbnxmGpu* gpu_init(const gmx::DeviceStreamManager gmx_unused& deviceStreamManager,
  75                    const interaction_const_t gmx_unused* ic,
  76                    const PairlistParams gmx_unused& listParams,
  77                    const nbnxn_atomdata_t gmx_unused* nbat,
  78                    /* true if both local and non-local are done on GPU */
  79                    bool gmx_unused bLocalAndNonlocal) GPU_FUNC_TERM_WITH_RETURN(nullptr);
  80
  81 /** Initializes pair-list data for GPU, called at every pair search step. */
  82 GPU_FUNC_QUALIFIER
  83 void gpu_init_pairlist(NbnxmGpu gmx_unused*          nb,
  84                        const struct NbnxnPairlistGpu gmx_unused* h_nblist,
  85                        gmx::InteractionLocality gmx_unused iloc) GPU_FUNC_TERM;
  86
  87 /** Initializes atom-data on the GPU, called at every pair search step. */
  88 GPU_FUNC_QUALIFIER
  89 void gpu_init_atomdata(NbnxmGpu gmx_unused* nb, const nbnxn_atomdata_t gmx_unused* nbat) GPU_FUNC_TERM;
  90
  91 /*! \brief Re-generate the GPU Ewald force table, resets rlist, and update the
  92  *  electrostatic type switching to twin cut-off (or back) if needed.
  93  */
  94 GPU_FUNC_QUALIFIER
  95 void gpu_pme_loadbal_update_param(const struct nonbonded_verlet_t gmx_unused* nbv,
  96                                   const interaction_const_t gmx_unused* ic) GPU_FUNC_TERM;
  97
  98 /** Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
  99 GPU_FUNC_QUALIFIER
 100 void gpu_upload_shiftvec(NbnxmGpu gmx_unused* nb, const nbnxn_atomdata_t gmx_unused* nbatom) GPU_FUNC_TERM;
 101
 102 /** Clears GPU outputs: nonbonded force, shift force and energy. */
 103 GPU_FUNC_QUALIFIER
 104 void gpu_clear_outputs(NbnxmGpu gmx_unused* nb, bool gmx_unused computeVirial) GPU_FUNC_TERM;
 105
 106 /** Frees all GPU resources used for the nonbonded calculations. */
 107 GPU_FUNC_QUALIFIER
 108 void gpu_free(NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM;
 109
 110 /** Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
 111 GPU_FUNC_QUALIFIER
 112 struct gmx_wallclock_gpu_nbnxn_t* gpu_get_timings(NbnxmGpu gmx_unused* nb)
 113         GPU_FUNC_TERM_WITH_RETURN(nullptr);
 114
 115 /** Resets nonbonded GPU timings. */
 116 GPU_FUNC_QUALIFIER
 117 void gpu_reset_timings(struct nonbonded_verlet_t gmx_unused* nbv) GPU_FUNC_TERM;
 118
 119 /** Calculates the minimum size of proximity lists to improve SM load balance
 120  *  with GPU non-bonded kernels. */
 121 GPU_FUNC_QUALIFIER
 122 int gpu_min_ci_balanced(NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM_WITH_RETURN(-1);
 123
 124 /** Returns if analytical Ewald GPU kernels are used. */
 125 GPU_FUNC_QUALIFIER
 126 gmx_bool gpu_is_kernel_ewald_analytical(const NbnxmGpu gmx_unused* nb) GPU_FUNC_TERM_WITH_RETURN(FALSE);
 127
 128 /** Returns an opaque pointer to the GPU command stream
 129  *  Note: CUDA only.
 130  */
 131 CUDA_FUNC_QUALIFIER
 132 const DeviceStream* gpu_get_command_stream(NbnxmGpu gmx_unused* nb, gmx::InteractionLocality gmx_unused iloc)
 133         CUDA_FUNC_TERM_WITH_RETURN(nullptr);
 134
 135 /** Returns an opaque pointer to the GPU coordinate+charge array
 136  *  Note: CUDA only.
 137  */
 138 CUDA_FUNC_QUALIFIER
 139 void* gpu_get_xq(NbnxmGpu gmx_unused* nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr);
 140
 141 /** Returns an opaque pointer to the GPU force array
 142  *  Note: CUDA only.
 143  */
 144 CUDA_FUNC_QUALIFIER
 145 DeviceBuffer<gmx::RVec> gpu_get_f(NbnxmGpu gmx_unused* nb)
 146         CUDA_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});
 147
 148 /** Returns an opaque pointer to the GPU shift force array
 149  *  Note: CUDA only.
 150  */
 151 CUDA_FUNC_QUALIFIER
 152 DeviceBuffer<gmx::RVec> gpu_get_fshift(NbnxmGpu gmx_unused* nb)
 153         CUDA_FUNC_TERM_WITH_RETURN(DeviceBuffer<gmx::RVec>{});
 154
 155 } // namespace Nbnxm
 156
 157 #endif