src/gromacs/mdlib/nbnxn_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 Mark Abraham <mark.j.abraham@gmail.com>
  39  *  \ingroup module_mdlib
  40  *  \inlibraryapi
  41  */
  42
  43 #ifndef NBNXN_GPU_DATA_MGMT_H
  44 #define NBNXN_GPU_DATA_MGMT_H
  45
  46 #include "gromacs/gpu_utils/gpu_macros.h"
  47 #include "gromacs/mdlib/nbnxn_gpu_types.h"
  48 #include "gromacs/mdtypes/interaction_const.h"
  49
  50 #ifdef __cplusplus
  51 extern "C" {
  52 #endif
  53
  54 struct nonbonded_verlet_group_t;
  55 struct nbnxn_pairlist_t;
  56 struct nbnxn_atomdata_t;
  57 struct NbnxnListParameters;
  58 struct gmx_wallclock_gpu_t;
  59 struct gmx_gpu_info_t;
  60
  61 /** Initializes the data structures related to GPU nonbonded calculations. */
  62 GPU_FUNC_QUALIFIER
  63 void nbnxn_gpu_init(gmx_nbnxn_gpu_t gmx_unused            **p_nb,
  64                     const gmx_device_info_t gmx_unused     *deviceInfo,
  65                     const interaction_const_t gmx_unused   *ic,
  66                     const NbnxnListParameters gmx_unused   *listParams,
  67                     const nbnxn_atomdata_t gmx_unused      *nbat,
  68                     int gmx_unused                          rank,
  69                     /* true if both local and non-local are done on GPU */
  70                     gmx_bool gmx_unused                     bLocalAndNonlocal) GPU_FUNC_TERM
  71
  72 /** Initializes pair-list data for GPU, called at every pair search step. */
  73 GPU_FUNC_QUALIFIER
  74 void nbnxn_gpu_init_pairlist(gmx_nbnxn_gpu_t gmx_unused               *nb,
  75                              const struct nbnxn_pairlist_t gmx_unused *h_nblist,
  76                              int                    gmx_unused         iloc) GPU_FUNC_TERM
  77
  78 /** Initializes atom-data on the GPU, called at every pair search step. */
  79 GPU_FUNC_QUALIFIER
  80 void nbnxn_gpu_init_atomdata(gmx_nbnxn_gpu_t gmx_unused               *nb,
  81                              const nbnxn_atomdata_t gmx_unused        *nbat) GPU_FUNC_TERM
  82
  83 /*! \brief Re-generate the GPU Ewald force table, resets rlist, and update the
  84  *  electrostatic type switching to twin cut-off (or back) if needed.
  85  */
  86 GPU_FUNC_QUALIFIER
  87 void nbnxn_gpu_pme_loadbal_update_param(const struct nonbonded_verlet_t gmx_unused *nbv,
  88                                         const interaction_const_t gmx_unused       *ic,
  89                                         const NbnxnListParameters gmx_unused       *listParams) GPU_FUNC_TERM
  90
  91 /** Uploads shift vector to the GPU if the box is dynamic (otherwise just returns). */
  92 GPU_FUNC_QUALIFIER
  93 void nbnxn_gpu_upload_shiftvec(gmx_nbnxn_gpu_t gmx_unused               *nb,
  94                                const nbnxn_atomdata_t gmx_unused        *nbatom) GPU_FUNC_TERM
  95
  96 /** Clears GPU outputs: nonbonded force, shift force and energy. */
  97 GPU_FUNC_QUALIFIER
  98 void nbnxn_gpu_clear_outputs(gmx_nbnxn_gpu_t gmx_unused *nb,
  99                              int              gmx_unused flags) GPU_FUNC_TERM
 100
 101 /** Frees all GPU resources used for the nonbonded calculations. */
 102 GPU_FUNC_QUALIFIER
 103 void nbnxn_gpu_free(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM
 104
 105 /** Returns the GPU timings structure or NULL if GPU is not used or timing is off. */
 106 GPU_FUNC_QUALIFIER
 107 struct gmx_wallclock_gpu_t * nbnxn_gpu_get_timings(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(NULL)
 108
 109 /** Resets nonbonded GPU timings. */
 110 GPU_FUNC_QUALIFIER
 111 void nbnxn_gpu_reset_timings(struct nonbonded_verlet_t gmx_unused *nbv) GPU_FUNC_TERM
 112
 113 /** Calculates the minimum size of proximity lists to improve SM load balance
 114  *  with GPU non-bonded kernels. */
 115 GPU_FUNC_QUALIFIER
 116 int nbnxn_gpu_min_ci_balanced(gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(-1)
 117
 118 /** Returns if analytical Ewald GPU kernels are used. */
 119 GPU_FUNC_QUALIFIER
 120 gmx_bool nbnxn_gpu_is_kernel_ewald_analytical(const gmx_nbnxn_gpu_t gmx_unused *nb) GPU_FUNC_TERM_WITH_RETURN(FALSE)
 121
 122 #ifdef __cplusplus
 123 }
 124 #endif
 125
 126 #endif