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/gpu_macros.h"
  50 #include "gromacs/mdtypes/interaction_const.h"
  51
  52 #include "gpu_types.h"
  53 #include "locality.h"
  54
  55 struct NbnxnPairlistGpu;
  56 struct nbnxn_atomdata_t;
  57 struct PairlistParams;
  58 struct gmx_wallclock_gpu_nbnxn_t;
  59 struct gmx_gpu_info_t;
  60 struct gmx_device_info_t;
  61
  62 namespace Nbnxm
  63 {
  64
  65 /** Initializes the data structures related to GPU nonbonded calculations. */
  66 GPU_FUNC_QUALIFIER
  67 gmx_nbnxn_gpu_t *
  68 gpu_init(const gmx_device_info_t gmx_unused     *deviceInfo,
  69          const interaction_const_t gmx_unused   *ic,
  70          const PairlistParams gmx_unused        &listParams,
  71          const nbnxn_atomdata_t gmx_unused      *nbat,
  72          int gmx_unused                          rank,
  73          /* true if both local and non-local are done on GPU */
  74          gmx_bool gmx_unused                     bLocalAndNonlocal) GPU_FUNC_TERM_WITH_RETURN(nullptr);
  75
  76 /** Initializes pair-list data for GPU, called at every pair search step. */
  77 GPU_FUNC_QUALIFIER
  78 void gpu_init_pairlist(gmx_nbnxn_gpu_t gmx_unused               *nb,
  79                        const struct NbnxnPairlistGpu gmx_unused *h_nblist,
  80                        InteractionLocality    gmx_unused         iloc) GPU_FUNC_TERM;
  81
  82 /** Initializes atom-data on the GPU, called at every pair search step. */
  83 GPU_FUNC_QUALIFIER
  84 void gpu_init_atomdata(gmx_nbnxn_gpu_t gmx_unused               *nb,
  85                        const nbnxn_atomdata_t gmx_unused        *nbat) GPU_FUNC_TERM;
  86
  87 /*! \brief Re-generate the GPU Ewald force table, resets rlist, and update the
  88  *  electrostatic type switching to twin cut-off (or back) if needed.
  89  */
  90 GPU_FUNC_QUALIFIER
  91 void gpu_pme_loadbal_update_param(const struct nonbonded_verlet_t gmx_unused *nbv,
  92                                   const interaction_const_t gmx_unused       *ic) GPU_FUNC_TERM;
  93
  94 /** Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
  95 GPU_FUNC_QUALIFIER
  96 void gpu_upload_shiftvec(gmx_nbnxn_gpu_t gmx_unused               *nb,
  97                          const nbnxn_atomdata_t gmx_unused        *nbatom) GPU_FUNC_TERM;
  98
  99 /** Clears GPU outputs: nonbonded force, shift force and energy. */
 100 GPU_FUNC_QUALIFIER
 101 void gpu_clear_outputs(gmx_nbnxn_gpu_t gmx_unused *nb,
 102                        int              gmx_unused flags) GPU_FUNC_TERM;
 103
 104 /** Frees all GPU resources used for the nonbonded calculations. */
 105 GPU_FUNC_QUALIFIER
 106 void gpu_free(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM;
 107
 108 /** Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
 109 GPU_FUNC_QUALIFIER
 110 struct gmx_wallclock_gpu_nbnxn_t *gpu_get_timings(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(nullptr);
 111
 112 /** Resets nonbonded GPU timings. */
 113 GPU_FUNC_QUALIFIER
 114 void gpu_reset_timings(struct nonbonded_verlet_t gmx_unused *nbv) GPU_FUNC_TERM;
 115
 116 /** Calculates the minimum size of proximity lists to improve SM load balance
 117  *  with GPU non-bonded kernels. */
 118 GPU_FUNC_QUALIFIER
 119 int gpu_min_ci_balanced(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(-1);
 120
 121 /** Returns if analytical Ewald GPU kernels are used. */
 122 GPU_FUNC_QUALIFIER
 123 gmx_bool gpu_is_kernel_ewald_analytical(const gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(FALSE);
 124
 125 /** Returns an opaque pointer to the GPU command stream
 126  *  Note: CUDA only.
 127  */
 128 CUDA_FUNC_QUALIFIER
 129 void *gpu_get_command_stream(gmx_nbnxn_gpu_t gmx_unused     *nb,
 130                              InteractionLocality gmx_unused  iloc) CUDA_FUNC_TERM_WITH_RETURN(nullptr);
 131
 132 /** Returns an opaque pointer to the GPU coordinate+charge array
 133  *  Note: CUDA only.
 134  */
 135 CUDA_FUNC_QUALIFIER
 136 void *gpu_get_xq(gmx_nbnxn_gpu_t gmx_unused *nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr);
 137
 138 /** Returns an opaque pointer to the GPU force array
 139  *  Note: CUDA only.
 140  */
 141 CUDA_FUNC_QUALIFIER
 142 void *gpu_get_f(gmx_nbnxn_gpu_t gmx_unused *nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr);
 143
 144 /** Returns an opaque pointer to the GPU shift force array
 145  *  Note: CUDA only.
 146  */
 147 CUDA_FUNC_QUALIFIER
 148 rvec *gpu_get_fshift(gmx_nbnxn_gpu_t gmx_unused *nb) CUDA_FUNC_TERM_WITH_RETURN(nullptr);
 149
 150 } // namespace Nbnxm
 151
 152 #endif